iterations/neb3_max1_image04_iter28_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.16 07:04:30
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 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79
19 2.79
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 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.80
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79
20 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.76 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.77 16 2.79 5 2.80 10 2.80
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.79 15 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.79 8 2.80 15 2.80
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.79 8 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.78 3 2.79 14 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 33 2.77 31 2.77 26 2.78
25 2.78 16 2.79 14 2.80 12 2.80
28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.78 9 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.77
29 2.78 15 2.79 14 2.79 13 2.80
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 9 2.79 6 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.77 44 2.78 46 2.78
24 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 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 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.234- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 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 2.80
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 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 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.58 67 2.19
66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.19 66 2.20 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64
69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.60
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.530 0.468 0.404-
72 0.282 0.598 0.431-
73 0.401 0.469 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666698090 0.666769810 0.999569850
0.416752980 0.916710430 0.999566650
0.416757810 0.666764870 0.999580130
0.166732970 0.916745530 0.999517120
0.916697720 0.416698530 0.999565180
0.916647500 0.166669330 0.999501460
0.666740430 0.416721480 0.999516990
0.166697100 0.166712330 0.999561740
0.916669090 0.916875700 0.999524600
0.916674950 0.666841910 0.999574260
0.666742070 0.916756930 0.999517850
0.166715040 0.666819820 0.999588300
0.666876430 0.166678750 0.999508770
0.416823140 0.416720410 0.999582950
0.416834370 0.166688120 0.999571220
0.166735720 0.416745340 0.999521870
0.750133240 0.749891210 0.078237410
0.750136420 0.500107960 0.078221350
0.500123330 0.749998960 0.078338530
0.000479610 0.499772270 0.078469460
0.500002460 0.000019890 0.078223600
0.249818040 0.250353530 0.078425430
0.250181150 0.000060260 0.078201600
0.000418420 0.250317620 0.078341670
0.500066320 0.500145610 0.078214260
0.250178660 0.750017130 0.078226890
0.249889650 0.499834990 0.078400770
0.000329680 0.749535170 0.078295820
0.750286310 0.249865030 0.078221590
0.750143670 0.000117460 0.078226280
0.499647980 0.250211760 0.078275720
0.000024900 0.000132960 0.078204090
0.332717320 0.333147480 0.156134840
0.084290080 0.582053450 0.156356220
0.084519950 0.333498590 0.156586160
0.833718790 0.582929980 0.155738550
0.584167130 0.083001620 0.155519400
0.584099360 0.832868230 0.155651950
0.334009740 0.082473890 0.155649510
0.834131580 0.832925470 0.155496860
0.583990770 0.582535320 0.155774500
0.584553150 0.332213160 0.155331330
0.333891360 0.583213510 0.155560010
0.834248830 0.332591280 0.155509540
0.333704720 0.832836590 0.155706320
0.083547150 0.083086220 0.155484320
0.083364950 0.833202080 0.155431030
0.833943400 0.082805690 0.155873210
0.420019270 0.415231100 0.233504220
0.419745260 0.163086270 0.234466480
0.168075030 0.414632250 0.236651190
0.668286290 0.165092230 0.235162230
0.167830190 0.667350410 0.234455300
0.917666140 0.915630810 0.234919400
0.915997940 0.666990900 0.234694040
0.668025640 0.915246250 0.234813040
0.168048340 0.163223380 0.234535170
0.915747990 0.415653580 0.234670710
0.917642310 0.165324760 0.234901710
0.668083870 0.415382780 0.234981470
0.418129390 0.914705410 0.234852790
0.418031390 0.665609390 0.235316860
0.167797100 0.915293340 0.234794840
0.667318990 0.665613360 0.234941600
0.474887770 0.351625600 0.331106380
0.395938020 0.510791260 0.317410500
0.250898680 0.430769010 0.323170610
0.085783090 0.509601410 0.320971360
0.387555580 0.439502800 0.334982250
0.168975920 0.420749880 0.313873800
0.529917250 0.468124890 0.404071650
0.282318640 0.598284360 0.430644460
0.400890610 0.469120320 0.414792200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66669809 0.66676981 0.99956985
0.41675298 0.91671043 0.99956665
0.41675781 0.66676487 0.99958013
0.16673297 0.91674553 0.99951712
0.91669772 0.41669853 0.99956518
0.91664750 0.16666933 0.99950146
0.66674043 0.41672148 0.99951699
0.16669710 0.16671233 0.99956174
0.91666909 0.91687570 0.99952460
0.91667495 0.66684191 0.99957426
0.66674207 0.91675693 0.99951785
0.16671504 0.66681982 0.99958830
0.66687643 0.16667875 0.99950877
0.41682314 0.41672041 0.99958295
0.41683437 0.16668812 0.99957122
0.16673572 0.41674534 0.99952187
0.75013324 0.74989121 0.07823741
0.75013642 0.50010796 0.07822135
0.50012333 0.74999896 0.07833853
0.00047961 0.49977227 0.07846946
0.50000246 0.00001989 0.07822360
0.24981804 0.25035353 0.07842543
0.25018115 0.00006026 0.07820160
0.00041842 0.25031762 0.07834167
0.50006632 0.50014561 0.07821426
0.25017866 0.75001713 0.07822689
0.24988965 0.49983499 0.07840077
0.00032968 0.74953517 0.07829582
0.75028631 0.24986503 0.07822159
0.75014367 0.00011746 0.07822628
0.49964798 0.25021176 0.07827572
0.00002490 0.00013296 0.07820409
0.33271732 0.33314748 0.15613484
0.08429008 0.58205345 0.15635622
0.08451995 0.33349859 0.15658616
0.83371879 0.58292998 0.15573855
0.58416713 0.08300162 0.15551940
0.58409936 0.83286823 0.15565195
0.33400974 0.08247389 0.15564951
0.83413158 0.83292547 0.15549686
0.58399077 0.58253532 0.15577450
0.58455315 0.33221316 0.15533133
0.33389136 0.58321351 0.15556001
0.83424883 0.33259128 0.15550954
0.33370472 0.83283659 0.15570632
0.08354715 0.08308622 0.15548432
0.08336495 0.83320208 0.15543103
0.83394340 0.08280569 0.15587321
0.42001927 0.41523110 0.23350422
0.41974526 0.16308627 0.23446648
0.16807503 0.41463225 0.23665119
0.66828629 0.16509223 0.23516223
0.16783019 0.66735041 0.23445530
0.91766614 0.91563081 0.23491940
0.91599794 0.66699090 0.23469404
0.66802564 0.91524625 0.23481304
0.16804834 0.16322338 0.23453517
0.91574799 0.41565358 0.23467071
0.91764231 0.16532476 0.23490171
0.66808387 0.41538278 0.23498147
0.41812939 0.91470541 0.23485279
0.41803139 0.66560939 0.23531686
0.16779710 0.91529334 0.23479484
0.66731899 0.66561336 0.23494160
0.47488777 0.35162560 0.33110638
0.39593802 0.51079126 0.31741050
0.25089868 0.43076901 0.32317061
0.08578309 0.50960141 0.32097136
0.38755558 0.43950280 0.33498225
0.16897592 0.42074988 0.31387380
0.52991725 0.46812489 0.40407165
0.28231864 0.59828436 0.43064446
0.40089061 0.46912032 0.41479220
position of ions in cartesian coordinates (Angst):
11.08782014 6.40201503 29.03991312
9.70223703 8.80182915 29.03982015
8.31672987 6.40196760 29.04021177
6.93048476 8.80216616 29.03838118
12.47328340 4.00094637 29.03977744
11.08670225 1.60028175 29.03792622
9.70215915 4.00116673 29.03837741
2.77231554 1.60069461 29.03967750
15.24567311 8.80341599 29.03859849
13.85968827 6.40270730 29.04004124
12.47409884 8.80227562 29.03840239
5.54483530 6.40249520 29.04044913
8.31756760 1.60037219 29.03813859
6.93134522 4.00115645 29.04029370
5.54542823 1.60046216 29.03995292
4.15878920 4.00139582 29.03851918
12.47363663 7.20010823 2.27298531
11.08901093 4.80180510 2.27251873
9.70239907 7.20114279 2.27592309
2.77577997 4.79858196 2.27972693
5.54358753 0.00019097 2.27258410
4.15752990 2.40377869 2.27844775
2.77406744 0.00057859 2.27194495
1.39226219 2.40343390 2.27601432
8.31671745 4.80216660 2.27231275
6.93138823 7.20131725 2.27267968
5.54131183 4.79918417 2.27773132
4.15866586 7.19668970 2.27468226
9.70346358 2.39908834 2.27252570
8.31741898 0.00112780 2.27266196
6.92658356 2.40241748 2.27409831
0.00101312 0.00127662 2.27201729
5.53559005 3.19872787 4.53609339
4.16109988 5.58860776 4.54252501
2.78579699 3.20209906 4.54920532
12.47480004 5.59702379 4.52458021
6.93671788 0.79694313 4.51821337
11.09281457 7.99681516 4.52206427
4.16032247 0.79187611 4.52199338
13.86521409 7.99736475 4.51755853
9.70390268 5.59323445 4.52562464
8.32248935 3.18975696 4.51274949
6.93483504 5.59974612 4.51939319
11.09293647 3.19338749 4.51792692
8.31653884 7.99651137 4.52364385
1.38686320 0.79775542 4.51719421
5.54307293 8.00002063 4.51564601
9.70487627 0.79506190 4.52849241
6.95852448 3.98685679 6.78386034
5.55773430 1.56587886 6.81181631
4.16192419 3.98110691 6.87528740
8.32440378 1.58513916 6.83202952
5.56014016 6.40758968 6.81149150
15.24982632 8.79146314 6.82497473
13.85300825 6.40413783 6.81842748
12.47995528 8.78777077 6.82188471
2.76795578 1.56719533 6.81381192
12.45696122 3.99091324 6.81774968
11.09027806 1.58737181 6.82446079
9.70963272 3.98831315 6.82677801
9.70638243 8.78257787 6.82303955
8.32444458 6.39087321 6.83652190
6.93423252 8.78822291 6.82135596
11.08829328 6.39091133 6.82561969
7.21425214 3.37614622 9.61943831
7.22127104 4.90438120 9.22153999
5.16963504 4.13604461 9.38888506
3.77601847 4.89295681 9.32499155
6.73315175 4.21990241 9.73204167
4.20582504 4.03984556 9.11879033
8.47016647 4.49471847 11.73925525
6.44659796 5.74444944 12.51125942
7.04517913 4.50427613 12.05071306
--------------------------------------------------------------------------------------------------------
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 4766 (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) : 0.4217951E+04 (-0.2538332E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.486776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65117810
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400129.06749223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92269505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00160581
eigenvalues EBANDS = 2458.17486118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.95142281 eV
energy without entropy = 4217.94981700 energy(sigma->0) = 4217.95088754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323453E+04 (-0.3928586E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.486776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65117810
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400129.06749223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92269505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00330730
eigenvalues EBANDS = -1865.27335130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.50170278 eV
energy without entropy = -105.49839548 energy(sigma->0) = -105.50060035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3214382E+03 (-0.3007776E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.486776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65117810
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400129.06749223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92269505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01430082
eigenvalues EBANDS = -2186.72914171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93988507 eV
energy without entropy = -426.95418589 energy(sigma->0) = -426.94465201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8539344E+01 (-0.8438570E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.486776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65117810
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400129.06749223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92269505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01526102
eigenvalues EBANDS = -2195.26944582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47922899 eV
energy without entropy = -435.49449000 energy(sigma->0) = -435.48431599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2831058E+00 (-0.2824733E+00)
number of electron 674.0000014 magnetization 69.8827567
augmentation part 188.3689487 magnetization 53.6019025
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.486776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10012E+02 rms(broyden)= 0.10012E+02
rms(prec ) = 0.10086E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65117810
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400129.06749223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92269505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01526564
eigenvalues EBANDS = -2195.55255626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76233480 eV
energy without entropy = -435.77760045 energy(sigma->0) = -435.76742335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.4762055E+02 (-0.1080312E+02)
number of electron 674.0000015 magnetization 67.1047239
augmentation part 199.5790484 magnetization 50.8326772
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.828422 electrons x Angstroem
Tr[quadrupol] -14385.882295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020078 eV
added-field ion interaction 12.541593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72674E+01 rms(broyden)= 0.72668E+01
rms(prec ) = 0.77712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.17369820
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399272.36523483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.07344213
PAW double counting = 52120.47070282 -50412.61161845
entropy T*S EENTRO = 0.01243059
eigenvalues EBANDS = -2932.31185659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.14178493 eV
energy without entropy = -388.15421552 energy(sigma->0) = -388.14592846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.4032254E+03 (-0.4307707E+02)
number of electron 674.0000013 magnetization 65.5646252
augmentation part 181.5829113 magnetization 45.6806115
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.570946 electrons x Angstroem
Tr[quadrupol] -14397.008313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.263177 eV
added-field ion interaction -354.347553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14615E+02 rms(broyden)= 0.14614E+02
rms(prec ) = 0.19675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.0633 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 998.04145149
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400199.39403050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.85593749
PAW double counting = 56055.21500564 -54380.19755554
entropy T*S EENTRO = -0.00046382
eigenvalues EBANDS = -1999.30418326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.36718729 eV
energy without entropy = -791.36672347 energy(sigma->0) = -791.36703269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) : 0.2928909E+03 (-0.1193221E+02)
number of electron 674.0000015 magnetization 62.7109234
augmentation part 196.0544494 magnetization 50.3356932
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.513200 electrons x Angstroem
Tr[quadrupol] -14404.822568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.184783 eV
added-field ion interaction 113.032446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90975E+01 rms(broyden)= 0.90971E+01
rms(prec ) = 0.10345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
1.4093 0.3434 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1466.49984541
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399885.21564726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63818403
PAW double counting = 57993.81536086 -56343.26729790
entropy T*S EENTRO = 0.00256234
eigenvalues EBANDS = -2464.36592888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.47627021 eV
energy without entropy = -498.47883255 energy(sigma->0) = -498.47712432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.9475518E+02 (-0.6859492E+01)
number of electron 674.0000015 magnetization 60.2937794
augmentation part 200.9729438 magnetization 48.2870669
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.037673 electrons x Angstroem
Tr[quadrupol] -14380.915601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.244751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52559E+01 rms(broyden)= 0.52557E+01
rms(prec ) = 0.67637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.7467 0.5844 0.3949 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89689172
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399243.08985845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45342759
PAW double counting = 60802.06124047 -59182.04217428
entropy T*S EENTRO = -0.00165165
eigenvalues EBANDS = -2874.41561363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.72108704 eV
energy without entropy = -403.71943539 energy(sigma->0) = -403.72053649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.6392573E+01 (-0.4448262E+01)
number of electron 674.0000015 magnetization 58.7489216
augmentation part 200.2146141 magnetization 43.5717191
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.100587 electrons x Angstroem
Tr[quadrupol] -14401.760350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.129089 eV
added-field ion interaction -69.405401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48362E+01 rms(broyden)= 0.48359E+01
rms(prec ) = 0.67394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
1.9037 0.6390 0.1254 0.3658 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.11769176
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399754.08766601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44341932
PAW double counting = 61424.66937284 -59798.98798049
entropy T*S EENTRO = -0.02697148
eigenvalues EBANDS = -2293.87303160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.32851447 eV
energy without entropy = -397.30154299 energy(sigma->0) = -397.31952398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.1570168E+02 (-0.2192479E+01)
number of electron 674.0000015 magnetization 57.0313793
augmentation part 199.7576073 magnetization 41.2167413
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.749828 electrons x Angstroem
Tr[quadrupol] -14414.750404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016449 eV
added-field ion interaction -31.486698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40888E+01 rms(broyden)= 0.40886E+01
rms(prec ) = 0.51507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
2.1672 0.7073 0.3978 0.3978 0.1272 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.14903521
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -400018.22605029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.56223260
PAW double counting = 61907.42226026 -60283.03780008
entropy T*S EENTRO = -0.00556008
eigenvalues EBANDS = -2052.90760761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.62683880 eV
energy without entropy = -381.62127872 energy(sigma->0) = -381.62498544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9997
total energy-change (2. order) : 0.7266371E+01 (-0.7683656E+00)
number of electron 674.0000015 magnetization 56.0263752
augmentation part 200.6663842 magnetization 40.0210856
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.241911 electrons x Angstroem
Tr[quadrupol] -14405.223164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction 10.158294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25257E+01 rms(broyden)= 0.25247E+01
rms(prec ) = 0.31360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.0884 0.6173 0.6173 0.3799 0.3799 0.1265 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.80876468
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399794.74655470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49961617
PAW double counting = 62623.86899652 -61008.27225031
entropy T*S EENTRO = -0.00553974
eigenvalues EBANDS = -2298.93015120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.36046738 eV
energy without entropy = -374.35492764 energy(sigma->0) = -374.35862080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) :-0.4058768E+00 (-0.2989024E+00)
number of electron 674.0000015 magnetization 55.3711658
augmentation part 200.9282808 magnetization 39.3081210
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.517249 electrons x Angstroem
Tr[quadrupol] -14400.389527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007827 eV
added-field ion interaction 18.633678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21144E+01 rms(broyden)= 0.21143E+01
rms(prec ) = 0.26457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
2.0840 0.5660 0.5660 0.4053 0.4053 0.3853 0.1267 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.27803360
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399684.54113497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69050336
PAW double counting = 62371.66917130 -60754.10450227
entropy T*S EENTRO = -0.00362218
eigenvalues EBANDS = -2419.17144421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.76634418 eV
energy without entropy = -374.76272200 energy(sigma->0) = -374.76513679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10108
total energy-change (2. order) : 0.2063728E+00 (-0.1156631E+00)
number of electron 674.0000015 magnetization 53.8487022
augmentation part 200.9563394 magnetization 37.8225493
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.589538 electrons x Angstroem
Tr[quadrupol] -14397.570311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010168 eV
added-field ion interaction 24.755799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13788E+01 rms(broyden)= 0.13787E+01
rms(prec ) = 0.15920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.1166 0.8283 0.8283 0.5963 0.3901 0.3901 0.1267 0.2412 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.39781330
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399625.57292939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97209283
PAW double counting = 62330.94798985 -60712.99833229
entropy T*S EENTRO = -0.00867637
eigenvalues EBANDS = -2482.71458048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.55997135 eV
energy without entropy = -374.55129497 energy(sigma->0) = -374.55707922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.4465423E+01 (-0.1315680E+00)
number of electron 674.0000015 magnetization 51.5512350
augmentation part 201.0920660 magnetization 35.6516218
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.709747 electrons x Angstroem
Tr[quadrupol] -14392.571400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014737 eV
added-field ion interaction 44.626960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12826E+01 rms(broyden)= 0.12825E+01
rms(prec ) = 0.14504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.0566 0.9884 0.9884 0.4987 0.4987 0.3769 0.3769 0.1267 0.2219 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.26440472
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399524.78320899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37933007
PAW double counting = 62383.29754531 -60765.99694428
entropy T*S EENTRO = -0.00446061
eigenvalues EBANDS = -2603.59871164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.02539422 eV
energy without entropy = -379.02093361 energy(sigma->0) = -379.02390735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.5989109E+01 (-0.1400461E+00)
number of electron 674.0000015 magnetization 49.3607638
augmentation part 200.9005831 magnetization 34.3497681
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.832631 electrons x Angstroem
Tr[quadrupol] -14391.175897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020282 eV
added-field ion interaction 62.290668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15126E+01 rms(broyden)= 0.15125E+01
rms(prec ) = 0.18708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
1.5487 1.5487 0.9124 0.7100 0.7100 0.3703 0.3703 0.1267 0.3077 0.2440
0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.92256809
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399503.88089279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17927699
PAW double counting = 62347.33271633 -60728.60113019
entropy T*S EENTRO = -0.02479546
eigenvalues EBANDS = -2646.35889775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.01450357 eV
energy without entropy = -384.98970812 energy(sigma->0) = -385.00623842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.2819185E+01 (-0.1271825E+00)
number of electron 674.0000015 magnetization 47.3944026
augmentation part 200.5044297 magnetization 32.2147530
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.843123 electrons x Angstroem
Tr[quadrupol] -14392.837000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020796 eV
added-field ion interaction 63.075577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96547E+00 rms(broyden)= 0.96544E+00
rms(prec ) = 0.11329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.8108 1.8108 0.8308 0.7060 0.7060 0.5398 0.3623 0.3623 0.1267 0.2456
0.2269 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70696335
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399554.64938150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17269590
PAW double counting = 62226.30744492 -60604.87608823
entropy T*S EENTRO = -0.00663513
eigenvalues EBANDS = -2599.90533938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.83368887 eV
energy without entropy = -387.82705373 energy(sigma->0) = -387.83147716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.3216672E+01 (-0.6695755E-01)
number of electron 674.0000015 magnetization 44.3773074
augmentation part 200.3673020 magnetization 29.7627437
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.893578 electrons x Angstroem
Tr[quadrupol] -14393.686024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023360 eV
added-field ion interaction 69.516357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65877E+00 rms(broyden)= 0.65875E+00
rms(prec ) = 0.70724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
1.9431 1.9431 0.9877 0.6742 0.6742 0.6695 0.3784 0.3784 0.3508 0.1267
0.2470 0.2274 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.14517914
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399573.44373800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.64660126
PAW double counting = 62205.78709254 -60583.73791240
entropy T*S EENTRO = -0.00996957
eigenvalues EBANDS = -2588.85426539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.05036122 eV
energy without entropy = -391.04039165 energy(sigma->0) = -391.04703803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.3794962E+01 (-0.8634692E-01)
number of electron 674.0000015 magnetization 40.6361543
augmentation part 200.4322807 magnetization 26.9976182
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.998584 electrons x Angstroem
Tr[quadrupol] -14392.748325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029173 eV
added-field ion interaction 77.685322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63078E+00 rms(broyden)= 0.63078E+00
rms(prec ) = 0.68398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
2.1396 2.1396 0.9586 0.9586 0.7316 0.7316 0.5388 0.3742 0.3742 0.1267
0.3282 0.2417 0.2314 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.30833182
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399547.10750858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.01665037
PAW double counting = 62233.37097313 -60612.12038751
entropy T*S EENTRO = -0.01349746
eigenvalues EBANDS = -2623.71653647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.84532350 eV
energy without entropy = -394.83182604 energy(sigma->0) = -394.84082434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.3486102E+01 (-0.1235808E+00)
number of electron 674.0000015 magnetization 36.9869710
augmentation part 200.5139081 magnetization 24.7203803
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.057263 electrons x Angstroem
Tr[quadrupol] -14391.650035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032702 eV
added-field ion interaction 75.941322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69696E+00 rms(broyden)= 0.69696E+00
rms(prec ) = 0.77646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
2.6193 2.1335 1.1454 1.1454 0.7123 0.7123 0.4982 0.3724 0.3724 0.4177
0.1267 0.3226 0.2400 0.2275 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.56080232
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399523.60434082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.78676846
PAW double counting = 62200.80242719 -60579.93661479
entropy T*S EENTRO = -0.01454872
eigenvalues EBANDS = -2646.34257004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.33142518 eV
energy without entropy = -398.31687647 energy(sigma->0) = -398.32657561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11774
total energy-change (2. order) :-0.2974738E+01 (-0.1136465E+00)
number of electron 674.0000015 magnetization 33.8893868
augmentation part 200.4547360 magnetization 22.9178003
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.036499 electrons x Angstroem
Tr[quadrupol] -14391.412978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031430 eV
added-field ion interaction 65.172266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67692E+00 rms(broyden)= 0.67691E+00
rms(prec ) = 0.75657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
3.3076 2.1213 1.2690 1.2690 0.6889 0.6889 0.5516 0.5516 0.3707 0.3707
0.1267 0.3537 0.1918 0.2374 0.2374 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.79301828
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399526.29270871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.85445118
PAW double counting = 62136.80468660 -60515.74254313
entropy T*S EENTRO = -0.01272788
eigenvalues EBANDS = -2634.12699066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.30616313 eV
energy without entropy = -401.29343525 energy(sigma->0) = -401.30192050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.2767690E+01 (-0.7891234E-01)
number of electron 674.0000015 magnetization 28.1426676
augmentation part 200.3299894 magnetization 18.2357367
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.947916 electrons x Angstroem
Tr[quadrupol] -14391.714206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026287 eV
added-field ion interaction 51.117683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66112E+00 rms(broyden)= 0.66111E+00
rms(prec ) = 0.76098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8726
4.7515 2.1787 1.3859 1.3859 0.6922 0.6922 0.6507 0.6507 0.3723 0.3723
0.4165 0.1267 0.2978 0.2444 0.2284 0.1914 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.74357801
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399540.53014873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.87344100
PAW double counting = 62072.72000130 -60451.31611137
entropy T*S EENTRO = -0.01664230
eigenvalues EBANDS = -2606.96462231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07385321 eV
energy without entropy = -404.05721091 energy(sigma->0) = -404.06830578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) :-0.4598254E+01 (-0.2008991E+00)
number of electron 674.0000015 magnetization 25.0882304
augmentation part 200.1045646 magnetization 17.7381624
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.680671 electrons x Angstroem
Tr[quadrupol] -14393.564960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013554 eV
added-field ion interaction 32.644410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79978E+00 rms(broyden)= 0.79977E+00
rms(prec ) = 0.98445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
5.2665 2.2728 1.4216 1.4216 0.6972 0.6972 0.6566 0.6566 0.4485 0.3716
0.3716 0.1267 0.2777 0.2777 0.2280 0.2280 0.1912 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.28303811
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399580.91915652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52652397
PAW double counting = 61948.91511439 -60326.89910939
entropy T*S EENTRO = -0.02810744
eigenvalues EBANDS = -2549.96706176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67210745 eV
energy without entropy = -408.64400001 energy(sigma->0) = -408.66273830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) :-0.1139945E+01 (-0.5024863E-01)
number of electron 674.0000015 magnetization 24.3010176
augmentation part 200.0122124 magnetization 18.3346243
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.571380 electrons x Angstroem
Tr[quadrupol] -14396.266806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009551 eV
added-field ion interaction 47.860345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71760E+00 rms(broyden)= 0.71759E+00
rms(prec ) = 0.86978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
5.2507 2.2694 1.4204 1.4204 0.6972 0.6972 0.6573 0.6573 0.4503 0.3717
0.3717 0.1267 0.2808 0.2808 0.2298 0.2298 0.1913 0.1852 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.50297597
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399610.99031179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64106797
PAW double counting = 61873.48270304 -60251.13715426
entropy T*S EENTRO = -0.02111608
eigenvalues EBANDS = -2535.70686857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81205252 eV
energy without entropy = -409.79093644 energy(sigma->0) = -409.80501383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.3824832E+00 (-0.5172125E-02)
number of electron 674.0000015 magnetization 23.9737812
augmentation part 199.9968065 magnetization 18.3590409
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.563869 electrons x Angstroem
Tr[quadrupol] -14397.291750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009302 eV
added-field ion interaction 57.325498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67270E+00 rms(broyden)= 0.67270E+00
rms(prec ) = 0.80219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
5.2453 2.2699 1.4203 1.4203 0.6977 0.6977 0.6576 0.6576 0.4526 0.3716
0.3716 0.1267 0.2810 0.2810 0.2292 0.2292 0.1912 0.1841 0.1652 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.96837860
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399619.05317120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27876293
PAW double counting = 61855.80714178 -60233.40626966
entropy T*S EENTRO = -0.02102066
eigenvalues EBANDS = -2537.18500868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19453569 eV
energy without entropy = -410.17351502 energy(sigma->0) = -410.18752880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.2605191E+00 (-0.1656530E-02)
number of electron 674.0000015 magnetization 23.5947820
augmentation part 199.9913729 magnetization 18.1487315
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.564622 electrons x Angstroem
Tr[quadrupol] -14397.613514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009327 eV
added-field ion interaction 62.455931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66936E+00 rms(broyden)= 0.66936E+00
rms(prec ) = 0.79527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
5.2282 2.2707 1.4197 1.4197 0.6988 0.6988 0.4548 0.6572 0.6572 0.4533
0.3716 0.3716 0.1267 0.2146 0.2146 0.2769 0.2769 0.2284 0.2284 0.1851
0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.09878683
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399621.63980176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02878467
PAW double counting = 61850.67629149 -60228.27967399
entropy T*S EENTRO = -0.02043765
eigenvalues EBANDS = -2539.73565557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45505479 eV
energy without entropy = -410.43461714 energy(sigma->0) = -410.44824224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.1681929E+00 (-0.6979938E-03)
number of electron 674.0000015 magnetization 24.1094386
augmentation part 199.9878318 magnetization 18.8534127
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.549119 electrons x Angstroem
Tr[quadrupol] -14397.801907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008821 eV
added-field ion interaction 62.379412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68538E+00 rms(broyden)= 0.68538E+00
rms(prec ) = 0.81980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
5.1333 2.2600 1.2755 1.4146 1.4146 0.7025 0.7025 0.6553 0.6553 0.4293
0.4293 0.4355 0.3720 0.3720 0.1267 0.2890 0.2689 0.2318 0.2318 0.1915
0.1871 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.02277300
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399623.53888247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88795210
PAW double counting = 61845.35743267 -60222.97118272
entropy T*S EENTRO = -0.01875374
eigenvalues EBANDS = -2537.77923773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62324768 eV
energy without entropy = -410.60449395 energy(sigma->0) = -410.61699644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) : 0.2404092E+00 (-0.4484934E-03)
number of electron 674.0000015 magnetization 25.4490214
augmentation part 199.9907981 magnetization 19.9266058
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.582817 electrons x Angstroem
Tr[quadrupol] -14397.823166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009937 eV
added-field ion interaction 67.946391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65886E+00 rms(broyden)= 0.65886E+00
rms(prec ) = 0.77933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
5.1053 2.2315 2.2639 1.4079 1.4079 0.6956 0.6956 0.6268 0.6268 0.6649
0.6649 0.4599 0.3715 0.3715 0.1267 0.3135 0.3135 0.2449 0.2449 0.2284
0.1921 0.1886 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.58863607
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399621.40522874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09969388
PAW double counting = 61852.79099229 -60230.40454002
entropy T*S EENTRO = -0.02097641
eigenvalues EBANDS = -2545.44806674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38283847 eV
energy without entropy = -410.36186206 energy(sigma->0) = -410.37584633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12591
total energy-change (2. order) : 0.1986444E+00 (-0.2949433E-02)
number of electron 674.0000015 magnetization 29.3419847
augmentation part 200.0103550 magnetization 23.0870439
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.626248 electrons x Angstroem
Tr[quadrupol] -14397.209411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011474 eV
added-field ion interaction 73.009779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69038E+00 rms(broyden)= 0.69038E+00
rms(prec ) = 0.83623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
5.6465 5.3856 2.3395 1.4269 1.4269 0.9460 0.9460 0.7052 0.7052 0.6634
0.6634 0.5136 0.3713 0.3713 0.3748 0.3748 0.1267 0.3017 0.2481 0.2397
0.2292 0.1919 0.1879 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.65048793
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399611.18118585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36241086
PAW double counting = 61864.67582240 -60242.30285052
entropy T*S EENTRO = -0.02197559
eigenvalues EBANDS = -2560.78355446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18419402 eV
energy without entropy = -410.16221843 energy(sigma->0) = -410.17686882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16509
total energy-change (2. order) : 0.5329905E+00 (-0.1946945E-01)
number of electron 674.0000015 magnetization 33.5402375
augmentation part 200.0436918 magnetization 25.1787309
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.705486 electrons x Angstroem
Tr[quadrupol] -14395.593176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014561 eV
added-field ion interaction 82.247502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81641E+00 rms(broyden)= 0.81640E+00
rms(prec ) = 0.10209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
8.3890 5.9162 2.3775 1.4544 1.4544 1.0243 1.0243 0.7052 0.7052 0.6603
0.6603 0.4704 0.4704 0.3714 0.3714 0.3980 0.1267 0.3043 0.2530 0.2363
0.2314 0.2238 0.1919 0.1879 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.88512326
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399589.85401043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44398496
PAW double counting = 61872.99373425 -60250.59228300
entropy T*S EENTRO = -0.02140286
eigenvalues EBANDS = -2591.92300087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65120349 eV
energy without entropy = -409.62980063 energy(sigma->0) = -409.64406920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16259
total energy-change (2. order) : 0.9690268E+00 (-0.1481982E-01)
number of electron 674.0000015 magnetization 31.6284821
augmentation part 200.0255157 magnetization 21.7597011
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.813565 electrons x Angstroem
Tr[quadrupol] -14394.462059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019364 eV
added-field ion interaction 94.847710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84823E+00 rms(broyden)= 0.84822E+00
rms(prec ) = 0.10347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
7.8235 6.0014 2.3706 1.4530 1.4530 1.0142 1.0142 0.7052 0.7052 0.6577
0.6577 0.4739 0.4739 0.3714 0.3714 0.3964 0.1267 0.3045 0.2523 0.2374
0.2306 0.2228 0.1919 0.1879 0.1679 0.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.48052895
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399575.51571872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.82789550
PAW double counting = 61901.77507650 -60279.36899782
entropy T*S EENTRO = -0.01066107
eigenvalues EBANDS = -2619.28695123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68217672 eV
energy without entropy = -408.67151564 energy(sigma->0) = -408.67862302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.6970009E+00 (-0.2180559E-02)
number of electron 674.0000015 magnetization 20.7233131
augmentation part 200.0279880 magnetization 11.3955822
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.751188 electrons x Angstroem
Tr[quadrupol] -14395.030939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016508 eV
added-field ion interaction 87.575564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82156E+00 rms(broyden)= 0.82156E+00
rms(prec ) = 0.10164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
8.5365 2.4938 2.4938 2.2389 1.5342 1.5342 0.9565 0.9565 0.7053 0.7053
0.6383 0.6383 0.5974 0.5974 0.3714 0.3714 0.3761 0.1267 0.3177 0.3014
0.2435 0.2435 0.2290 0.1679 0.1919 0.1871 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.21123777
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399585.29722287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.01710844
PAW double counting = 61882.58357160 -60260.15215945
entropy T*S EENTRO = -0.01424848
eigenvalues EBANDS = -2602.14411578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37917757 eV
energy without entropy = -409.36492909 energy(sigma->0) = -409.37442807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17674
total energy-change (2. order) :-0.2720356E+01 (-0.9712528E-01)
number of electron 674.0000015 magnetization 11.2163648
augmentation part 199.9173564 magnetization 6.4769774
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.156844 electrons x Angstroem
Tr[quadrupol] -14399.233590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction 9.393980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78608E+00 rms(broyden)= 0.78605E+00
rms(prec ) = 0.93742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
11.0611 3.1101 3.1101 2.2056 1.5987 1.5987 1.0290 1.0290 0.7054 0.7054
0.5964 0.5964 0.6327 0.6327 0.3715 0.3715 0.4085 0.1267 0.3448 0.3094
0.2788 0.2456 0.2415 0.2290 0.1678 0.1919 0.1882 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04544264
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399678.55797766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.06125698
PAW double counting = 61801.56544524 -60179.17405044
entropy T*S EENTRO = -0.01313360
eigenvalues EBANDS = -2430.44316807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09953372 eV
energy without entropy = -412.08640013 energy(sigma->0) = -412.09515586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17514
total energy-change (2. order) :-0.1995628E+01 (-0.5470635E-01)
number of electron 674.0000015 magnetization 4.0558979
augmentation part 199.8046721 magnetization 2.3100777
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.212269 electrons x Angstroem
Tr[quadrupol] -14405.446402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001318 eV
added-field ion interaction -8.280254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50298E+00 rms(broyden)= 0.50294E+00
rms(prec ) = 0.51809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
12.6681 3.1703 3.1703 2.2156 1.6136 1.6136 1.0295 1.0295 0.7062 0.7062
0.6421 0.6421 0.5692 0.5692 0.3714 0.3714 0.4184 0.1267 0.3295 0.3295
0.3001 0.2293 0.2468 0.2394 0.2394 0.1678 0.1919 0.1884 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37061017
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399769.34090506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91608224
PAW double counting = 61746.38882993 -60123.84804839
entropy T*S EENTRO = 0.01715880
eigenvalues EBANDS = -2322.01554021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09516132 eV
energy without entropy = -414.11232012 energy(sigma->0) = -414.10088092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16525
total energy-change (2. order) :-0.1939533E+01 (-0.2269718E-01)
number of electron 674.0000015 magnetization 3.5205874
augmentation part 199.8077568 magnetization 2.8798548
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.413497 electrons x Angstroem
Tr[quadrupol] -14409.185467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005002 eV
added-field ion interaction -28.467026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46988E+00 rms(broyden)= 0.46986E+00
rms(prec ) = 0.55833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
12.9122 3.1339 3.1339 2.1999 1.6229 1.6229 1.0055 1.0055 0.7065 0.7065
0.6414 0.6414 0.5600 0.5600 0.3713 0.3713 0.4143 0.1267 0.2475 0.2475
0.3214 0.3214 0.2901 0.2459 0.2411 0.2290 0.1678 0.1919 0.1881 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.18015474
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399819.79326412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03237693
PAW double counting = 61696.60290019 -60073.96352953
entropy T*S EENTRO = 0.00503710
eigenvalues EBANDS = -2251.51502117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03469466 eV
energy without entropy = -416.03973176 energy(sigma->0) = -416.03637369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) : 0.4825564E+00 (-0.9034933E-03)
number of electron 674.0000015 magnetization 4.1702214
augmentation part 199.8155418 magnetization 3.6841758
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.486693 electrons x Angstroem
Tr[quadrupol] -14409.725354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006930 eV
added-field ion interaction -21.889264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39849E+00 rms(broyden)= 0.39849E+00
rms(prec ) = 0.45830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
13.2155 3.1385 3.1385 2.1636 1.6388 1.6388 0.9301 0.9301 0.7066 0.7066
0.5532 0.5532 0.6282 0.6282 0.6282 0.6282 0.3714 0.3714 0.4252 0.3494
0.1267 0.3129 0.2902 0.2455 0.2407 0.2292 0.2178 0.1678 0.1919 0.1882
0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.75598831
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399820.49863068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44423231
PAW double counting = 61702.66834036 -60080.13419251
entropy T*S EENTRO = 0.00476639
eigenvalues EBANDS = -2257.20929363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55213826 eV
energy without entropy = -415.55690465 energy(sigma->0) = -415.55372706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.1792264E+00 (-0.1210368E-02)
number of electron 674.0000015 magnetization 3.3274743
augmentation part 199.8365022 magnetization 2.7691439
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.467497 electrons x Angstroem
Tr[quadrupol] -14409.484651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006394 eV
added-field ion interaction -15.446565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35619E+00 rms(broyden)= 0.35618E+00
rms(prec ) = 0.41089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
15.9212 3.0897 3.0897 1.8985 1.8232 1.8232 1.2935 1.2935 0.8798 0.8798
0.7078 0.7078 0.5684 0.5684 0.6013 0.6013 0.4547 0.3714 0.3714 0.3702
0.1267 0.3292 0.3057 0.2613 0.2455 0.2413 0.2290 0.1919 0.1883 0.1854
0.1679 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.19922360
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399811.26949630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19866789
PAW double counting = 61729.64168577 -60107.34961040
entropy T*S EENTRO = 0.00440090
eigenvalues EBANDS = -2272.57288735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73136470 eV
energy without entropy = -415.73576560 energy(sigma->0) = -415.73283167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15559
total energy-change (2. order) :-0.4033594E+00 (-0.9157175E-02)
number of electron 674.0000015 magnetization 1.8306057
augmentation part 199.9359611 magnetization 1.5520187
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.495529 electrons x Angstroem
Tr[quadrupol] -14409.892203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007184 eV
added-field ion interaction -29.679040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40445E+00 rms(broyden)= 0.40444E+00
rms(prec ) = 0.53422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
18.2051 2.9735 2.9735 2.2008 2.2008 1.4986 1.3040 1.3040 0.9591 0.9591
0.7067 0.7067 0.5672 0.5672 0.5622 0.5622 0.5165 0.3715 0.3715 0.4397
0.1267 0.3485 0.3189 0.2948 0.2290 0.2414 0.2524 0.2474 0.1919 0.1883
0.1854 0.1679 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.96595856
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399799.41816350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62890825
PAW double counting = 61799.61869084 -60178.17423872
entropy T*S EENTRO = 0.00407366
eigenvalues EBANDS = -2269.17660442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13472413 eV
energy without entropy = -416.13879780 energy(sigma->0) = -416.13608202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14074
total energy-change (2. order) : 0.2260832E+00 (-0.3624188E-02)
number of electron 674.0000015 magnetization 1.3703743
augmentation part 199.9922080 magnetization 1.4071122
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.530108 electrons x Angstroem
Tr[quadrupol] -14409.843361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008221 eV
added-field ion interaction -39.658401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35474E+00 rms(broyden)= 0.35474E+00
rms(prec ) = 0.47768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
19.7647 2.9422 2.9422 2.3787 2.3787 1.3791 1.2430 1.2430 1.0831 1.0831
0.7072 0.7072 0.6483 0.6483 0.5456 0.5456 0.5976 0.3715 0.3715 0.4158
0.4158 0.3568 0.1267 0.3175 0.2927 0.2290 0.2420 0.2468 0.2468 0.1919
0.1883 0.1854 0.1680 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.98556012
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399792.96858744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65387767
PAW double counting = 61813.61867938 -60192.56534210
entropy T*S EENTRO = 0.00423943
eigenvalues EBANDS = -2265.05371919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90864093 eV
energy without entropy = -415.91288036 energy(sigma->0) = -415.91005407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12713
total energy-change (2. order) :-0.1784394E+00 (-0.1844084E-02)
number of electron 674.0000015 magnetization 1.2910203
augmentation part 200.0273288 magnetization 1.3665824
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.545302 electrons x Angstroem
Tr[quadrupol] -14409.263944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008699 eV
added-field ion interaction -40.795054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22419E+00 rms(broyden)= 0.22419E+00
rms(prec ) = 0.28584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
20.8834 2.8914 2.8914 2.4563 2.4563 1.4240 1.2348 1.2348 1.2112 1.2112
0.7084 0.7084 0.6811 0.6811 0.6239 0.5505 0.5505 0.4533 0.4533 0.3715
0.3715 0.3657 0.1267 0.3332 0.3062 0.2797 0.2290 0.2437 0.2437 0.2416
0.1919 0.1883 0.1854 0.1680 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.84842884
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399776.05813749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26628940
PAW double counting = 61817.76321173 -60196.90464478
entropy T*S EENTRO = 0.00377234
eigenvalues EBANDS = -2280.42265161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08708037 eV
energy without entropy = -416.09085271 energy(sigma->0) = -416.08833781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11953
total energy-change (2. order) :-0.4685042E+00 (-0.1009551E-02)
number of electron 674.0000015 magnetization 1.1750448
augmentation part 200.0495849 magnetization 1.2232765
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.507897 electrons x Angstroem
Tr[quadrupol] -14408.391042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007547 eV
added-field ion interaction -39.512120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16434E+00 rms(broyden)= 0.16434E+00
rms(prec ) = 0.19971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
21.2700 2.8535 2.8535 2.4657 2.4657 1.4770 1.3127 1.3127 1.1600 1.1600
0.7086 0.7086 0.7009 0.7009 0.5548 0.5548 0.5924 0.4401 0.4401 0.3714
0.3714 0.4022 0.1267 0.3289 0.3289 0.2925 0.2822 0.2289 0.2438 0.2419
0.2373 0.1919 0.1883 0.1854 0.1680 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.13251572
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399753.70965223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67501109
PAW double counting = 61816.19885124 -60195.35462564
entropy T*S EENTRO = 0.00316366
eigenvalues EBANDS = -2303.91749963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55558459 eV
energy without entropy = -416.55874825 energy(sigma->0) = -416.55663915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.2025505E+00 (-0.2578005E-03)
number of electron 674.0000015 magnetization 1.0428024
augmentation part 200.0576383 magnetization 1.1015920
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.486636 electrons x Angstroem
Tr[quadrupol] -14408.120201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006928 eV
added-field ion interaction -37.858065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15736E+00 rms(broyden)= 0.15736E+00
rms(prec ) = 0.19394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
21.7012 2.8060 2.8060 2.4902 2.4902 1.5882 1.3655 1.3655 1.1338 1.1338
0.7077 0.7077 0.7439 0.7439 0.5963 0.5963 0.5397 0.5397 0.5583 0.4478
0.3715 0.3715 0.3475 0.3475 0.1267 0.3073 0.2850 0.2290 0.2442 0.2442
0.2416 0.1680 0.1686 0.1919 0.1854 0.1881 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.78718904
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399745.31080730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44044503
PAW double counting = 61812.42261410 -60191.54730317
entropy T*S EENTRO = 0.00309009
eigenvalues EBANDS = -2313.97001411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75813513 eV
energy without entropy = -416.76122522 energy(sigma->0) = -416.75916516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.7371745E-01 (-0.3310092E-03)
number of electron 674.0000015 magnetization 1.1926882
augmentation part 200.0715795 magnetization 1.2568680
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.445922 electrons x Angstroem
Tr[quadrupol] -14407.591967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005817 eV
added-field ion interaction -34.690692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14797E+00 rms(broyden)= 0.14797E+00
rms(prec ) = 0.18433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
22.0023 2.7752 2.7752 2.6102 2.6102 1.8304 1.3668 1.3668 1.1381 1.1381
0.8936 0.8936 0.7066 0.7066 0.6619 0.6619 0.5444 0.5444 0.5331 0.4707
0.3715 0.3715 0.3837 0.3580 0.1267 0.3213 0.2975 0.2771 0.2290 0.2430
0.2430 0.2420 0.1919 0.1883 0.1854 0.1680 0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.95567329
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399730.41165656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31418481
PAW double counting = 61808.04489651 -60187.14064177
entropy T*S EENTRO = 0.00321600
eigenvalues EBANDS = -2332.01417605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83185258 eV
energy without entropy = -416.83506858 energy(sigma->0) = -416.83292458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12485
total energy-change (2. order) :-0.1285889E+00 (-0.1030644E-02)
number of electron 674.0000015 magnetization 1.5044550
augmentation part 200.1010718 magnetization 1.4806994
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.343475 electrons x Angstroem
Tr[quadrupol] -14406.193403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003451 eV
added-field ion interaction -25.695985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10740E+00 rms(broyden)= 0.10739E+00
rms(prec ) = 0.13185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
21.9151 2.7614 2.7614 2.8215 2.8215 1.9703 1.4244 1.4244 1.1105 1.1105
1.0753 1.0753 0.7072 0.7072 0.6505 0.6505 0.5467 0.5467 0.5224 0.5224
0.4913 0.3715 0.3715 0.3527 0.3527 0.1267 0.3088 0.2895 0.2730 0.2290
0.2428 0.2419 0.2419 0.1919 0.1883 0.1854 0.1683 0.1683 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.95274594
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399693.96011202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06478532
PAW double counting = 61807.40811964 -60186.50949630
entropy T*S EENTRO = 0.00263635
eigenvalues EBANDS = -2377.33577162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96044151 eV
energy without entropy = -416.96307786 energy(sigma->0) = -416.96132029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12332
total energy-change (2. order) :-0.1567440E+00 (-0.8273529E-03)
number of electron 674.0000015 magnetization 1.5891311
augmentation part 200.1207468 magnetization 1.4516649
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.239397 electrons x Angstroem
Tr[quadrupol] -14404.821638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction -17.195450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86076E-01 rms(broyden)= 0.86074E-01
rms(prec ) = 0.10512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
21.8610 3.0034 3.0034 2.7566 2.7566 2.1092 1.4221 1.4221 1.1371 1.1371
1.2320 1.2320 0.7073 0.7073 0.6493 0.6493 0.5465 0.5465 0.5908 0.5908
0.4916 0.3715 0.3715 0.3949 0.1267 0.3503 0.3278 0.3065 0.2888 0.2613
0.2290 0.2434 0.2413 0.2413 0.1919 0.1883 0.1854 0.1686 0.1680 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.45505566
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399660.04019059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81631324
PAW double counting = 61814.25387350 -60193.39382698
entropy T*S EENTRO = 0.00250543
eigenvalues EBANDS = -2419.62756697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11718552 eV
energy without entropy = -417.11969095 energy(sigma->0) = -417.11802066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12980
total energy-change (2. order) :-0.1332486E+00 (-0.1221563E-02)
number of electron 674.0000015 magnetization 1.3591351
augmentation part 200.1498244 magnetization 1.1421602
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.091168 electrons x Angstroem
Tr[quadrupol] -14402.930482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -5.460399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86871E-01 rms(broyden)= 0.86867E-01
rms(prec ) = 0.11429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
21.9444 3.6207 2.7657 2.7657 2.7526 2.7526 1.9269 1.1598 1.1598 1.2212
1.2212 1.1942 0.7073 0.7073 0.7076 0.7076 0.6592 0.6592 0.5477 0.5477
0.4976 0.4976 0.3715 0.3715 0.3592 0.3592 0.1267 0.3146 0.2991 0.2876
0.2566 0.2290 0.2441 0.2410 0.2410 0.1919 0.1883 0.1854 0.1686 0.1680
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19154007
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399612.59614793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56637228
PAW double counting = 61825.41327206 -60204.61975575
entropy T*S EENTRO = 0.00223554
eigenvalues EBANDS = -2478.62460162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25043415 eV
energy without entropy = -417.25266969 energy(sigma->0) = -417.25117933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12942
total energy-change (2. order) :-0.4813900E-01 (-0.1280479E-02)
number of electron 674.0000015 magnetization 0.9447622
augmentation part 200.1772730 magnetization 0.7273939
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035262 electrons x Angstroem
Tr[quadrupol] -14401.015031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.270291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68264E-01 rms(broyden)= 0.68261E-01
rms(prec ) = 0.89448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
22.1704 5.4938 2.7742 2.7742 2.7076 2.7076 2.0572 1.2770 1.2279 1.2279
1.1647 1.1647 0.7073 0.7073 0.8119 0.7401 0.6437 0.6437 0.5486 0.5486
0.5194 0.5194 0.3715 0.3715 0.3940 0.1267 0.3447 0.3447 0.3078 0.2945
0.2857 0.2290 0.2520 0.2434 0.2419 0.2403 0.1919 0.1883 0.1854 0.1686
0.1680 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92243681
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399568.59827198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40827607
PAW double counting = 61834.78681619 -60214.07429084
entropy T*S EENTRO = 0.00233811
eigenvalues EBANDS = -2529.16252871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29857315 eV
energy without entropy = -417.30091126 energy(sigma->0) = -417.29935252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12755
total energy-change (2. order) :-0.7652821E-01 (-0.1176976E-02)
number of electron 674.0000015 magnetization 0.6620384
augmentation part 200.2006413 magnetization 0.4954791
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.112286 electrons x Angstroem
Tr[quadrupol] -14399.258301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction 3.375007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37841E-01 rms(broyden)= 0.37835E-01
rms(prec ) = 0.39832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
22.2931 6.2646 2.7767 2.7767 2.7447 2.7447 2.1288 1.4016 1.2510 1.2510
1.1696 1.1696 0.7073 0.7073 0.7363 0.7363 0.6902 0.6902 0.5479 0.5479
0.5828 0.4995 0.4995 0.3715 0.3715 0.3616 0.3616 0.1267 0.3187 0.3062
0.2817 0.2772 0.2290 0.2456 0.2456 0.2405 0.2400 0.1919 0.1883 0.1854
0.1686 0.1680 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02682074
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399531.38094204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24235480
PAW double counting = 61844.81860923 -60224.19973421
entropy T*S EENTRO = 0.00189277
eigenvalues EBANDS = -2568.30075385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37510136 eV
energy without entropy = -417.37699413 energy(sigma->0) = -417.37573228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.4271191E-01 (-0.3189593E-03)
number of electron 674.0000015 magnetization 0.4476062
augmentation part 200.2029847 magnetization 0.3313984
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.135671 electrons x Angstroem
Tr[quadrupol] -14398.702536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 9.744982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47532E-01 rms(broyden)= 0.47530E-01
rms(prec ) = 0.57129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
22.3353 6.6582 2.7798 2.7798 2.7648 2.7648 2.1676 1.3758 1.2852 1.2852
1.1664 1.1664 0.7073 0.7073 0.7775 0.7775 0.7733 0.5487 0.5487 0.6008
0.6008 0.5231 0.5231 0.4812 0.3715 0.3715 0.1267 0.3696 0.3546 0.3173
0.3035 0.2882 0.2698 0.2290 0.2449 0.2449 0.2404 0.2404 0.1919 0.1883
0.1854 0.1686 0.1680 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39662579
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399517.09885685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17877017
PAW double counting = 61850.91333656 -60230.32966665
entropy T*S EENTRO = 0.00155689
eigenvalues EBANDS = -2588.89623037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41781327 eV
energy without entropy = -417.41937016 energy(sigma->0) = -417.41833223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.1247393E-01 (-0.1263574E-03)
number of electron 674.0000015 magnetization -0.1444694
augmentation part 200.2005097 magnetization -0.2124520
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.132480 electrons x Angstroem
Tr[quadrupol] -14398.571172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction 12.282740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42550E-01 rms(broyden)= 0.42549E-01
rms(prec ) = 0.52217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
22.9084 6.1115 2.6197 2.6197 2.5420 2.5420 1.5850 1.5850 1.0502 1.0502
0.9658 0.9658 0.5552 0.5552 0.6260 0.6260 0.6748 0.6748 0.5663 0.5663
0.5069 0.1206 0.3767 0.3755 0.3399 0.3144 0.3144 0.3041 0.1697 0.1684
0.1677 0.1852 0.1944 0.1887 0.2775 0.2665 0.2338 0.2442 0.2442 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.93440848
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399512.45378485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16503808
PAW double counting = 61853.67177004 -60233.09186209
entropy T*S EENTRO = 0.00147956
eigenvalues EBANDS = -2596.07398762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43028720 eV
energy without entropy = -417.43176676 energy(sigma->0) = -417.43078039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.6041027E-01 (-0.4529361E-03)
number of electron 674.0000015 magnetization -0.0419515
augmentation part 200.1863398 magnetization 0.0372438
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.089257 electrons x Angstroem
Tr[quadrupol] -14399.084030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 9.340614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34246E-01 rms(broyden)= 0.34243E-01
rms(prec ) = 0.41287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
22.6869 6.8046 2.6132 2.6132 2.5180 2.5180 1.6636 1.6636 1.0488 1.0488
0.9973 0.9973 0.7362 0.7362 0.5603 0.5603 0.6286 0.6286 0.5700 0.5700
0.5049 0.1108 0.3844 0.3756 0.3756 0.3204 0.3204 0.1692 0.1684 0.1677
0.1852 0.1887 0.1938 0.3046 0.2923 0.2810 0.2641 0.2338 0.2398 0.2442
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99256330
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399525.64575667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14280986
PAW double counting = 61848.86121058 -60228.24066801
entropy T*S EENTRO = 0.00193267
eigenvalues EBANDS = -2580.01944039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49069747 eV
energy without entropy = -417.49263014 energy(sigma->0) = -417.49134169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10955
total energy-change (2. order) :-0.5821479E-01 (-0.1145136E-03)
number of electron 674.0000015 magnetization 0.1299113
augmentation part 200.1816936 magnetization 0.1900658
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.096707 electrons x Angstroem
Tr[quadrupol] -14398.847220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 10.697257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27088E-01 rms(broyden)= 0.27087E-01
rms(prec ) = 0.34820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
22.3395 7.8188 2.5784 2.5784 2.6667 2.0148 2.0148 1.4516 1.4516 1.0480
1.0480 0.9672 0.9672 0.7925 0.5789 0.5789 0.6468 0.6468 0.5329 0.5329
0.5365 0.5365 0.1143 0.3988 0.3826 0.3534 0.3159 0.3159 0.3062 0.1695
0.1684 0.1677 0.1852 0.1887 0.1939 0.2847 0.2699 0.2616 0.2337 0.2442
0.2442 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.34916533
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399521.58028364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09344473
PAW double counting = 61851.16123350 -60230.53054307
entropy T*S EENTRO = 0.00190315
eigenvalues EBANDS = -2585.46048346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54891226 eV
energy without entropy = -417.55081541 energy(sigma->0) = -417.54954664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11586
total energy-change (2. order) :-0.3390733E-01 (-0.1849150E-03)
number of electron 674.0000015 magnetization 0.0525451
augmentation part 200.1728686 magnetization 0.0712337
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.103145 electrons x Angstroem
Tr[quadrupol] -14398.442617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 7.408749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17377E-01 rms(broyden)= 0.17377E-01
rms(prec ) = 0.20200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
22.4056 8.5511 2.5744 2.5744 2.7114 2.1919 2.1919 1.4397 1.4397 1.0421
1.0421 1.0065 1.0065 0.5667 0.5667 0.7382 0.6588 0.6588 0.5938 0.5511
0.5511 0.5158 0.4680 0.1213 0.3814 0.3814 0.3422 0.3107 0.3107 0.1696
0.1684 0.1677 0.1852 0.1887 0.1942 0.3025 0.2805 0.2677 0.2337 0.2496
0.2440 0.2440 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06062029
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399519.73923615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07254181
PAW double counting = 61850.44638143 -60229.77956651
entropy T*S EENTRO = 0.00181253
eigenvalues EBANDS = -2584.06202419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58281959 eV
energy without entropy = -417.58463213 energy(sigma->0) = -417.58342377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.2127215E-01 (-0.6277231E-04)
number of electron 674.0000015 magnetization -0.0493902
augmentation part 200.1716832 magnetization -0.0243153
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.089165 electrons x Angstroem
Tr[quadrupol] -14398.298207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 4.808343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14089E-01 rms(broyden)= 0.14088E-01
rms(prec ) = 0.18111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
22.4524 9.1890 2.5634 2.5634 2.7259 2.2720 2.2720 1.4807 1.4807 1.0330
1.0330 1.1070 0.8498 0.8498 0.7844 0.5727 0.5727 0.6205 0.6205 0.5710
0.5710 0.5443 0.5443 0.4556 0.1217 0.3763 0.3569 0.3387 0.3061 0.3061
0.3017 0.1699 0.1683 0.1677 0.1851 0.1890 0.1938 0.2804 0.2662 0.2337
0.2440 0.2440 0.2446 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46029295
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399519.00730357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04894088
PAW double counting = 61847.44107448 -60226.75632634
entropy T*S EENTRO = 0.00175162
eigenvalues EBANDS = -2582.20917297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60409175 eV
energy without entropy = -417.60584336 energy(sigma->0) = -417.60467562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.2430629E-01 (-0.3992203E-04)
number of electron 674.0000015 magnetization -0.0955840
augmentation part 200.1734156 magnetization -0.0604550
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.076343 electrons x Angstroem
Tr[quadrupol] -14398.249939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 3.433543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18751E-01 rms(broyden)= 0.18751E-01
rms(prec ) = 0.26276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
18.6577 8.1486 2.4655 2.4655 2.3969 2.2956 2.2956 1.2684 1.2684 0.9126
0.9126 1.0089 1.0089 0.6989 0.6989 0.6234 0.6234 0.6380 0.5376 0.4873
0.4873 0.0937 0.4137 0.3707 0.3607 0.3244 0.1679 0.1686 0.1695 0.1853
0.1884 0.2071 0.3085 0.2907 0.2907 0.2673 0.2388 0.2439 0.2439 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08555479
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399518.78393429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01919725
PAW double counting = 61844.51565533 -60223.82624720
entropy T*S EENTRO = 0.00175278
eigenvalues EBANDS = -2581.05702789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62839804 eV
energy without entropy = -417.63015082 energy(sigma->0) = -417.62898230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.4065410E-01 (-0.4068879E-04)
number of electron 674.0000015 magnetization -0.0354069
augmentation part 200.1746630 magnetization 0.0013706
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.071333 electrons x Angstroem
Tr[quadrupol] -14398.380974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 5.549417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10477E-01 rms(broyden)= 0.10477E-01
rms(prec ) = 0.11373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
18.4915 8.8774 2.4674 2.4674 2.4094 2.4094 2.1274 1.7735 1.1947 1.1947
0.9208 0.9208 0.9313 0.7190 0.7190 0.6283 0.6283 0.6470 0.5342 0.4844
0.4844 0.0861 0.4408 0.4029 0.3620 0.3496 0.1679 0.1688 0.1688 0.1851
0.1885 0.2050 0.3233 0.3041 0.2906 0.2906 0.2668 0.2388 0.2444 0.2444
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.20145018
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399519.85104260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97731132
PAW double counting = 61843.60745955 -60222.92663017
entropy T*S EENTRO = 0.00188836
eigenvalues EBANDS = -2582.09613996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66905214 eV
energy without entropy = -417.67094049 energy(sigma->0) = -417.66968159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.3304856E-01 (-0.2585266E-04)
number of electron 674.0000015 magnetization -0.0326389
augmentation part 200.1748228 magnetization -0.0127397
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.061535 electrons x Angstroem
Tr[quadrupol] -14398.336617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 3.869173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61969E-02 rms(broyden)= 0.61965E-02
rms(prec ) = 0.67518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
18.8378 9.1130 2.4526 2.4526 2.4974 2.4341 2.4341 1.8986 1.2413 1.2413
0.9207 0.9207 0.8280 0.8280 0.6383 0.6383 0.6684 0.6684 0.6435 0.5501
0.4905 0.4905 0.4251 0.0854 0.3607 0.3607 0.3248 0.3248 0.1679 0.1688
0.1688 0.1946 0.1851 0.1879 0.2990 0.2837 0.2786 0.2687 0.2388 0.2448
0.2448 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52124423
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399520.39236142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94732472
PAW double counting = 61843.47346897 -60222.79418010
entropy T*S EENTRO = 0.00183523
eigenvalues EBANDS = -2579.87608351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70210069 eV
energy without entropy = -417.70393592 energy(sigma->0) = -417.70271243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) :-0.2379561E-01 (-0.1783331E-04)
number of electron 674.0000015 magnetization 0.0046227
augmentation part 200.1751875 magnetization 0.0201166
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050632 electrons x Angstroem
Tr[quadrupol] -14398.367407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.881472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44401E-02 rms(broyden)= 0.44397E-02
rms(prec ) = 0.49277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
18.7151 9.9469 2.4314 2.4314 2.5856 2.5856 2.5180 2.0136 1.2156 1.2156
1.0298 1.0298 0.9005 0.9005 0.7221 0.7221 0.6185 0.6185 0.5897 0.5897
0.0699 0.5318 0.4793 0.4793 0.4205 0.3602 0.3602 0.1684 0.1684 0.1680
0.1848 0.1921 0.1881 0.3228 0.3181 0.2991 0.2844 0.2691 0.2691 0.2387
0.2421 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53357970
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399521.64979231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92566821
PAW double counting = 61842.70662935 -60222.02615496
entropy T*S EENTRO = 0.00190833
eigenvalues EBANDS = -2577.63438581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72589630 eV
energy without entropy = -417.72780463 energy(sigma->0) = -417.72653241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9784
total energy-change (2. order) :-0.8525667E-02 (-0.1244326E-04)
number of electron 674.0000015 magnetization 0.0365373
augmentation part 200.1750187 magnetization 0.0412180
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.042998 electrons x Angstroem
Tr[quadrupol] -14398.417207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 2.447045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33470E-02 rms(broyden)= 0.33467E-02
rms(prec ) = 0.37258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
18.5980 11.1315 2.4231 2.4231 2.7535 2.7535 2.5412 2.0069 1.2355 1.2355
1.3046 0.9072 0.9072 1.0453 0.7310 0.7310 0.6274 0.6274 0.6218 0.6218
0.0681 0.5801 0.4874 0.4874 0.4166 0.3640 0.3640 0.1684 0.1684 0.1680
0.1843 0.1870 0.1913 0.3337 0.3250 0.3058 0.2978 0.2872 0.2652 0.2579
0.2401 0.2401 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09917297
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399522.97611801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91977624
PAW double counting = 61842.21796162 -60221.53475887
entropy T*S EENTRO = 0.00185873
eigenvalues EBANDS = -2575.87896582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73442196 eV
energy without entropy = -417.73628069 energy(sigma->0) = -417.73504154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9009
total energy-change (2. order) :-0.3410441E-02 (-0.8303227E-05)
number of electron 674.0000015 magnetization 0.0320745
augmentation part 200.1742992 magnetization 0.0277560
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.037941 electrons x Angstroem
Tr[quadrupol] -14398.467387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 2.385617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26924E-02 rms(broyden)= 0.26921E-02
rms(prec ) = 0.28971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
11.4771 9.7020 2.9575 2.9575 1.7519 1.7519 1.7874 1.7874 1.4436 0.8373
0.8373 0.9193 0.9193 0.6563 0.6563 0.7956 0.7498 0.6039 0.0498 0.5292
0.5292 0.4443 0.4140 0.3615 0.3561 0.1684 0.1684 0.1679 0.1894 0.1851
0.3197 0.2196 0.2982 0.2830 0.2830 0.2661 0.2393 0.2455 0.2455 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03775740
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399524.05129513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91866172
PAW double counting = 61842.09685591 -60221.41082299
entropy T*S EENTRO = 0.00186717
eigenvalues EBANDS = -2574.74750768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73783241 eV
energy without entropy = -417.73969957 energy(sigma->0) = -417.73845480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7862
total energy-change (2. order) :-0.1449930E-02 (-0.3394065E-05)
number of electron 674.0000015 magnetization -0.0004223
augmentation part 200.1739076 magnetization -0.0046990
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.036538 electrons x Angstroem
Tr[quadrupol] -14398.500839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.624431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27401E-02 rms(broyden)= 0.27399E-02
rms(prec ) = 0.32105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
12.1178 9.2659 3.2257 2.9978 1.8430 1.8430 1.8525 1.8525 1.4551 0.9024
0.9024 0.9583 0.9583 0.6567 0.6567 0.7599 0.6812 0.6812 0.5558 0.5129
0.5129 0.0535 0.4054 0.4054 0.3696 0.3493 0.3186 0.1683 0.1683 0.1679
0.1890 0.1849 0.2986 0.2881 0.2123 0.2668 0.2393 0.2510 0.2452 0.2452
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27657448
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399524.51032326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91892697
PAW double counting = 61842.29986885 -60221.61239743
entropy T*S EENTRO = 0.00187592
eigenvalues EBANDS = -2574.53045907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73928234 eV
energy without entropy = -417.74115826 energy(sigma->0) = -417.73990764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7125
total energy-change (2. order) :-0.7890212E-03 (-0.1897741E-05)
number of electron 674.0000015 magnetization -0.0002734
augmentation part 200.1742216 magnetization 0.0011183
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.033074 electrons x Angstroem
Tr[quadrupol] -14398.550781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 2.671698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12277E-02 rms(broyden)= 0.12273E-02
rms(prec ) = 0.13890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
12.1801 9.2699 3.6992 2.7341 1.8271 1.8271 1.8866 1.8866 1.7524 0.9133
0.9133 0.9456 0.9456 0.9239 0.6458 0.6458 0.7003 0.7003 0.6187 0.0605
0.5146 0.4744 0.4744 0.4223 0.3653 0.3653 0.3452 0.1682 0.1682 0.1679
0.1889 0.1846 0.3182 0.2105 0.2983 0.2881 0.2668 0.2391 0.2486 0.2466
0.2466 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32384804
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399525.22473841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91841249
PAW double counting = 61842.08676231 -60221.39969528
entropy T*S EENTRO = 0.00187001
eigenvalues EBANDS = -2573.86318172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74007136 eV
energy without entropy = -417.74194137 energy(sigma->0) = -417.74069469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6641
total energy-change (2. order) :-0.3130713E-03 (-0.9062666E-06)
number of electron 674.0000015 magnetization 0.0001433
augmentation part 200.1741520 magnetization 0.0005820
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.030487 electrons x Angstroem
Tr[quadrupol] -14398.581793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.553695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15151E-02 rms(broyden)= 0.15147E-02
rms(prec ) = 0.20771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
12.2777 9.2696 4.0195 2.5522 1.8353 1.8353 2.0741 1.8975 1.8975 1.1281
0.9080 0.9080 0.9337 0.9337 0.6463 0.6463 0.7327 0.7004 0.7004 0.5368
0.4953 0.4953 0.0600 0.4173 0.3941 0.3632 0.3549 0.3313 0.3189 0.1682
0.1682 0.1679 0.1889 0.1846 0.2042 0.2986 0.2883 0.2672 0.2392 0.2466
0.2466 0.2464 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20584976
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399525.86757749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91942492
PAW double counting = 61842.01912062 -60221.33158600
entropy T*S EENTRO = 0.00186885
eigenvalues EBANDS = -2573.10413631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74038443 eV
energy without entropy = -417.74225328 energy(sigma->0) = -417.74100738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5833
total energy-change (2. order) :-0.3093283E-03 (-0.5549665E-06)
number of electron 674.0000015 magnetization -0.0056294
augmentation part 200.1740145 magnetization -0.0056509
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.028183 electrons x Angstroem
Tr[quadrupol] -14398.571104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.687998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16856E-02 rms(broyden)= 0.16854E-02
rms(prec ) = 0.24456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
12.5006 9.7099 4.2596 2.5702 1.7827 1.7827 2.2206 1.8208 1.8208 1.4213
0.9113 0.9113 0.9316 0.9316 0.8009 0.8009 0.6277 0.6277 0.6385 0.6385
0.0575 0.4938 0.4938 0.4753 0.4179 0.3734 0.3734 0.3474 0.1682 0.1682
0.1679 0.1847 0.1889 0.2055 0.3188 0.3090 0.2987 0.2887 0.2670 0.2391
0.2460 0.2460 0.2465 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34015734
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399526.46532637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92048669
PAW double counting = 61842.13642724 -60221.44948473
entropy T*S EENTRO = 0.00186322
eigenvalues EBANDS = -2571.64146834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74069376 eV
energy without entropy = -417.74255698 energy(sigma->0) = -417.74131483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4577
total energy-change (2. order) :-0.1561866E-03 (-0.2111034E-06)
number of electron 674.0000015 magnetization -0.0033615
augmentation part 200.1740160 magnetization -0.0021567
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.027264 electrons x Angstroem
Tr[quadrupol] -14398.580495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.388919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77419E-03 rms(broyden)= 0.77376E-03
rms(prec ) = 0.10705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
8.5922 8.5922 4.4814 2.3810 2.1149 2.1149 1.8006 1.3765 1.3765 1.3359
0.9426 0.9426 0.6247 0.6247 0.7480 0.7107 0.6270 0.6270 0.5664 0.5148
0.5148 0.0552 0.4212 0.3810 0.3810 0.1742 0.1675 0.1690 0.1861 0.3501
0.3212 0.2075 0.3047 0.2959 0.2833 0.2661 0.2506 0.2439 0.2449 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04107946
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399526.89223417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92087158
PAW double counting = 61842.17331153 -60221.48734405
entropy T*S EENTRO = 0.00186723
eigenvalues EBANDS = -2570.91505271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74084994 eV
energy without entropy = -417.74271717 energy(sigma->0) = -417.74147235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) :-0.9506822E-04 (-0.1658674E-06)
number of electron 674.0000015 magnetization 0.0012980
augmentation part 200.1740187 magnetization 0.0020398
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.026541 electrons x Angstroem
Tr[quadrupol] -14398.595028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.272862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36550E-03 rms(broyden)= 0.36461E-03
rms(prec ) = 0.43277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
8.5999 8.5999 4.8132 2.6539 2.1214 2.1214 1.3824 1.3824 1.6245 1.6245
1.0393 1.0393 0.6270 0.6270 0.7799 0.6691 0.6691 0.0534 0.6471 0.5252
0.5252 0.5814 0.4856 0.3910 0.3910 0.1740 0.1675 0.1689 0.1861 0.3611
0.3466 0.2043 0.3178 0.2973 0.2973 0.2808 0.2658 0.2484 0.2440 0.2444
0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92502380
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399527.27113102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92144781
PAW double counting = 61842.20363259 -60221.51830076
entropy T*S EENTRO = 0.00186757
eigenvalues EBANDS = -2570.42013620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74094501 eV
energy without entropy = -417.74281258 energy(sigma->0) = -417.74156754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4364
total energy-change (2. order) :-0.8559751E-04 (-0.1668841E-06)
number of electron 674.0000015 magnetization 0.0038167
augmentation part 200.1739764 magnetization 0.0036496
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.025759 electrons x Angstroem
Tr[quadrupol] -14398.613630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.312222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45203E-03 rms(broyden)= 0.45135E-03
rms(prec ) = 0.61175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
8.6309 8.6309 5.3615 2.8892 2.1153 2.1153 1.7671 1.7671 1.3462 1.3462
1.2984 0.8872 0.8872 0.6281 0.6281 0.7684 0.0533 0.6894 0.6067 0.6067
0.5803 0.5173 0.5173 0.4374 0.3813 0.3813 0.1741 0.1675 0.1688 0.1861
0.3520 0.2030 0.3177 0.3241 0.2934 0.2934 0.2775 0.2665 0.2484 0.2441
0.2441 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96438456
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399527.58063572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92202707
PAW double counting = 61842.22660353 -60221.54149774
entropy T*S EENTRO = 0.00186535
eigenvalues EBANDS = -2570.15042886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74103061 eV
energy without entropy = -417.74289596 energy(sigma->0) = -417.74165239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.7184693E-04 (-0.1651024E-06)
number of electron 674.0000015 magnetization 0.0022641
augmentation part 200.1739272 magnetization 0.0015987
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.025286 electrons x Angstroem
Tr[quadrupol] -14398.627226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.363601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58729E-03 rms(broyden)= 0.58678E-03
rms(prec ) = 0.81133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
8.9453 7.6031 5.9649 2.9509 2.0585 2.0585 1.9545 1.9545 1.3657 1.3657
1.2795 0.9432 0.9432 0.7797 0.6198 0.6198 0.6831 0.6259 0.6259 0.5276
0.5276 0.5953 0.0512 0.4691 0.4142 0.3761 0.3657 0.3488 0.1741 0.1674
0.1688 0.1861 0.2033 0.3172 0.3055 0.2939 0.2890 0.2672 0.2644 0.2334
0.2483 0.2433 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01576452
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399527.78626967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92242511
PAW double counting = 61842.18845783 -60221.50296101
entropy T*S EENTRO = 0.00186715
eigenvalues EBANDS = -2569.99703758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74110246 eV
energy without entropy = -417.74296961 energy(sigma->0) = -417.74172484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.2621228E-04 (-0.5304888E-07)
number of electron 674.0000015 magnetization 0.0014018
augmentation part 200.1739585 magnetization 0.0010116
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.025080 electrons x Angstroem
Tr[quadrupol] -14398.636888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.427285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31987E-03 rms(broyden)= 0.31892E-03
rms(prec ) = 0.43204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
9.2288 6.8899 6.8899 3.0739 2.1980 2.0980 2.0980 1.7838 1.3884 1.3884
1.3671 0.9984 0.9984 0.6199 0.6199 0.7829 0.6673 0.6673 0.6502 0.5456
0.5456 0.5994 0.0554 0.4880 0.4546 0.3826 0.3826 0.3511 0.1734 0.1674
0.1686 0.1861 0.2055 0.2027 0.3277 0.3149 0.2961 0.2861 0.2930 0.2669
0.2396 0.2501 0.2468 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07944911
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399527.88227975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92248196
PAW double counting = 61842.12873390 -60221.44304900
entropy T*S EENTRO = 0.00186780
eigenvalues EBANDS = -2569.96498389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74112867 eV
energy without entropy = -417.74299646 energy(sigma->0) = -417.74175127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.1378142E-04 (-0.4166004E-07)
number of electron 674.0000015 magnetization -0.0003443
augmentation part 200.1739633 magnetization -0.0006281
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.024941 electrons x Angstroem
Tr[quadrupol] -14398.645076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.493820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14377E-03 rms(broyden)= 0.14166E-03
rms(prec ) = 0.18004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
9.9056 6.2788 4.7287 2.9891 2.2336 2.2336 1.7358 1.7358 1.3093 0.8313
0.8313 0.9264 0.8655 0.0488 0.7196 0.6742 0.6742 0.6088 0.6088 0.5988
0.4603 0.4603 0.3941 0.3941 0.1662 0.1688 0.1744 0.2015 0.2065 0.3562
0.3449 0.3212 0.3177 0.3059 0.2864 0.2726 0.2438 0.2438 0.2483 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14598406
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399527.95808915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92257251
PAW double counting = 61842.08241616 -60221.39648455
entropy T*S EENTRO = 0.00186855
eigenvalues EBANDS = -2569.95606122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74114245 eV
energy without entropy = -417.74301100 energy(sigma->0) = -417.74176530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.6452428E-05 (-0.3148897E-07)
number of electron 674.0000015 magnetization -0.0003443
augmentation part 200.1739633 magnetization -0.0006281
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.024783 electrons x Angstroem
Tr[quadrupol] -14398.652128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.558291 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21045555
Ewald energy TEWEN = 349647.46601788
-Hartree energ DENC = -399528.00872113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92255253
PAW double counting = 61842.04937782 -60221.36348090
entropy T*S EENTRO = 0.00186940
eigenvalues EBANDS = -2569.96985336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74114890 eV
energy without entropy = -417.74301830 energy(sigma->0) = -417.74177204
--------------------------------------------------------------------------------------------------------
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 -73.9028 2 -73.9019 3 -73.9044 4 -73.8981 5 -73.8953
6 -73.8805 7 -73.8984 8 -73.8950 9 -73.8826 10 -73.8958
11 -73.8985 12 -73.8979 13 -73.8818 14 -73.8954 15 -73.8956
16 -73.8766 17 -74.4199 18 -74.4127 19 -74.4234 20 -74.4105
21 -74.4183 22 -74.4110 23 -74.4144 24 -74.3868 25 -74.4177
26 -74.4216 27 -74.4099 28 -74.3917 29 -74.4321 30 -74.4265
31 -74.3872 32 -74.4275 33 -74.4064 34 -74.3990 35 -74.4185
36 -74.4065 37 -74.4024 38 -74.4086 39 -74.4086 40 -74.4020
41 -74.4024 42 -74.4123 43 -74.4084 44 -74.4072 45 -74.4045
46 -74.4116 47 -74.4062 48 -74.3987 49 -73.9455 50 -73.8748
51 -74.2143 52 -73.8828 53 -73.8758 54 -73.8991 55 -73.8726
56 -73.9143 57 -73.8778 58 -73.8788 59 -73.8947 60 -73.9078
61 -73.9084 62 -73.8906 63 -73.9154 64 -73.9076 65 -41.2684
66 -41.0143 67 -39.8705 68 -40.6865 69 -77.7887 70 -77.1666
71 -76.1024 72 -76.2739 73 -94.5225
E-fermi : -0.2333 XC(G=0): -5.1807 alpha+bet : -5.3815
Fermi energy: -0.2332501803
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0501 1.00000
2 -22.3459 1.00000
3 -21.5074 1.00000
4 -20.5482 1.00000
5 -10.3829 1.00000
6 -10.0413 1.00000
7 -9.8552 1.00000
8 -9.5846 1.00000
9 -8.4888 1.00000
10 -8.0252 1.00000
11 -8.0200 1.00000
12 -8.0174 1.00000
13 -8.0162 1.00000
14 -8.0102 1.00000
15 -8.0097 1.00000
16 -7.4407 1.00000
17 -7.3426 1.00000
18 -7.3172 1.00000
19 -7.1035 1.00000
20 -7.0852 1.00000
21 -7.0812 1.00000
22 -6.9991 1.00000
23 -6.9438 1.00000
24 -6.9396 1.00000
25 -6.9386 1.00000
26 -6.9193 1.00000
27 -6.9180 1.00000
28 -6.9168 1.00000
29 -6.9142 1.00000
30 -6.9138 1.00000
31 -6.7533 1.00000
32 -6.4821 1.00000
33 -6.4777 1.00000
34 -6.4726 1.00000
35 -6.3012 1.00000
36 -6.2729 1.00000
37 -6.1847 1.00000
38 -6.1769 1.00000
39 -6.1753 1.00000
40 -6.1751 1.00000
41 -6.1730 1.00000
42 -6.1713 1.00000
43 -6.1705 1.00000
44 -6.1698 1.00000
45 -6.1675 1.00000
46 -6.1649 1.00000
47 -6.1633 1.00000
48 -6.1620 1.00000
49 -6.1598 1.00000
50 -6.1580 1.00000
51 -6.1547 1.00000
52 -6.0719 1.00000
53 -6.0672 1.00000
54 -6.0661 1.00000
55 -6.0320 1.00000
56 -6.0200 1.00000
57 -6.0111 1.00000
58 -6.0074 1.00000
59 -6.0057 1.00000
60 -6.0027 1.00000
61 -5.8789 1.00000
62 -5.8155 1.00000
63 -5.8118 1.00000
64 -5.8096 1.00000
65 -5.8053 1.00000
66 -5.7983 1.00000
67 -5.7317 1.00000
68 -5.6935 1.00000
69 -5.6885 1.00000
70 -5.6873 1.00000
71 -5.6837 1.00000
72 -5.6831 1.00000
73 -5.6458 1.00000
74 -5.3445 1.00000
75 -5.3368 1.00000
76 -5.3334 1.00000
77 -5.3316 1.00000
78 -5.3303 1.00000
79 -5.3282 1.00000
80 -5.2602 1.00000
81 -5.2373 1.00000
82 -5.2324 1.00000
83 -5.1866 1.00000
84 -5.1765 1.00000
85 -5.1738 1.00000
86 -5.1726 1.00000
87 -5.1712 1.00000
88 -5.1527 1.00000
89 -5.1382 1.00000
90 -5.1359 1.00000
91 -5.1341 1.00000
92 -5.1307 1.00000
93 -5.1259 1.00000
94 -5.1229 1.00000
95 -4.8731 1.00000
96 -4.7352 1.00000
97 -4.7230 1.00000
98 -4.7198 1.00000
99 -4.7142 1.00000
100 -4.7106 1.00000
101 -4.6948 1.00000
102 -4.6745 1.00000
103 -4.6741 1.00000
104 -4.6712 1.00000
105 -4.6679 1.00000
106 -4.6644 1.00000
107 -4.6626 1.00000
108 -4.6605 1.00000
109 -4.6566 1.00000
110 -4.6561 1.00000
111 -4.6528 1.00000
112 -4.6452 1.00000
113 -4.6080 1.00000
114 -4.5335 1.00000
115 -4.5299 1.00000
116 -4.5263 1.00000
117 -4.5235 1.00000
118 -4.5217 1.00000
119 -4.4639 1.00000
120 -4.2927 1.00000
121 -4.2487 1.00000
122 -4.2427 1.00000
123 -4.2401 1.00000
124 -4.2335 1.00000
125 -4.2305 1.00000
126 -4.2270 1.00000
127 -4.2246 1.00000
128 -4.2215 1.00000
129 -4.1710 1.00000
130 -4.1450 1.00000
131 -4.1399 1.00000
132 -4.1253 1.00000
133 -4.0903 1.00000
134 -4.0834 1.00000
135 -4.0763 1.00000
136 -4.0746 1.00000
137 -4.0706 1.00000
138 -4.0691 1.00000
139 -4.0394 1.00000
140 -3.9350 1.00000
141 -3.9277 1.00000
142 -3.9228 1.00000
143 -3.9211 1.00000
144 -3.9187 1.00000
145 -3.9143 1.00000
146 -3.9093 1.00000
147 -3.9079 1.00000
148 -3.8933 1.00000
149 -3.8037 1.00000
150 -3.8018 1.00000
151 -3.6981 1.00000
152 -3.6939 1.00000
153 -3.6913 1.00000
154 -3.6889 1.00000
155 -3.6841 1.00000
156 -3.6689 1.00000
157 -3.6190 1.00000
158 -3.6119 1.00000
159 -3.6082 1.00000
160 -3.4646 1.00000
161 -3.4451 1.00000
162 -3.4439 1.00000
163 -3.4415 1.00000
164 -3.4403 1.00000
165 -3.4320 1.00000
166 -3.3893 1.00000
167 -3.3672 1.00000
168 -3.3466 1.00000
169 -3.3420 1.00000
170 -3.3399 1.00000
171 -3.3321 1.00000
172 -3.3249 1.00000
173 -3.3212 1.00000
174 -3.3204 1.00000
175 -3.2750 1.00000
176 -3.2733 1.00000
177 -3.2593 1.00000
178 -3.2558 1.00000
179 -3.2547 1.00000
180 -3.2503 1.00000
181 -3.2472 1.00000
182 -3.2459 1.00000
183 -3.2451 1.00000
184 -3.2439 1.00000
185 -3.2428 1.00000
186 -3.2414 1.00000
187 -3.2382 1.00000
188 -3.2379 1.00000
189 -3.2336 1.00000
190 -3.2305 1.00000
191 -3.2291 1.00000
192 -3.2272 1.00000
193 -3.2238 1.00000
194 -3.2056 1.00000
195 -3.1130 1.00000
196 -3.1102 1.00000
197 -3.1027 1.00000
198 -3.1014 1.00000
199 -3.0980 1.00000
200 -3.0949 1.00000
201 -3.0518 1.00000
202 -3.0508 1.00000
203 -3.0408 1.00000
204 -3.0335 1.00000
205 -3.0280 1.00000
206 -3.0053 1.00000
207 -2.9908 1.00000
208 -2.9549 1.00000
209 -2.9529 1.00000
210 -2.9459 1.00000
211 -2.9250 1.00000
212 -2.9233 1.00000
213 -2.9195 1.00000
214 -2.9062 1.00000
215 -2.8908 1.00000
216 -2.8631 1.00000
217 -2.8392 1.00000
218 -2.5490 1.00000
219 -2.5443 1.00000
220 -2.5394 1.00000
221 -2.5392 1.00000
222 -2.5352 1.00000
223 -2.5284 1.00000
224 -2.4650 1.00000
225 -2.4641 1.00000
226 -2.4606 1.00000
227 -2.4600 1.00000
228 -2.4594 1.00000
229 -2.4564 1.00000
230 -2.4191 1.00000
231 -2.4157 1.00000
232 -2.4106 1.00000
233 -2.3634 1.00000
234 -2.3534 1.00000
235 -2.3281 1.00000
236 -2.2754 1.00000
237 -2.2705 1.00000
238 -2.2633 1.00000
239 -2.2621 1.00000
240 -2.2601 1.00000
241 -2.2468 1.00000
242 -2.2359 1.00000
243 -2.1762 1.00000
244 -2.1719 1.00000
245 -2.1687 1.00000
246 -2.1657 1.00000
247 -2.1177 1.00000
248 -2.0667 1.00000
249 -1.8974 1.00000
250 -1.8916 1.00000
251 -1.8882 1.00000
252 -1.8677 1.00000
253 -1.8666 1.00000
254 -1.8650 1.00000
255 -1.8336 1.00000
256 -1.8180 1.00000
257 -1.8130 1.00000
258 -1.8002 1.00000
259 -1.7878 1.00000
260 -1.7843 1.00000
261 -1.7826 1.00000
262 -1.7804 1.00000
263 -1.7597 1.00000
264 -1.7557 1.00000
265 -1.7537 1.00000
266 -1.7521 1.00000
267 -1.7487 1.00000
268 -1.7458 1.00000
269 -1.5968 1.00000
270 -1.5911 1.00000
271 -1.5897 1.00000
272 -1.5758 1.00000
273 -1.5614 1.00000
274 -1.5596 1.00000
275 -1.5281 1.00000
276 -1.5222 1.00000
277 -1.5139 1.00000
278 -1.5103 1.00000
279 -1.5047 1.00000
280 -1.4829 1.00000
281 -1.4638 1.00000
282 -1.4608 1.00000
283 -1.4547 1.00000
284 -1.4513 1.00000
285 -1.4460 1.00000
286 -1.4353 1.00000
287 -1.4272 1.00000
288 -1.3094 1.00000
289 -1.3086 1.00000
290 -1.2950 1.00000
291 -1.2927 1.00000
292 -1.2887 1.00000
293 -1.2877 1.00000
294 -1.2764 1.00000
295 -1.1989 1.00000
296 -1.1952 1.00000
297 -1.1833 1.00000
298 -1.0026 1.00000
299 -0.9968 1.00000
300 -0.9727 1.00000
301 -0.8052 1.00000
302 -0.7971 1.00000
303 -0.7763 1.00000
304 -0.7717 1.00000
305 -0.7694 1.00000
306 -0.7663 1.00000
307 -0.7176 1.00000
308 -0.7147 1.00000
309 -0.6883 1.00000
310 -0.5787 1.00000
311 -0.5731 1.00000
312 -0.5691 1.00000
313 -0.5626 1.00000
314 -0.5610 1.00000
315 -0.4953 1.00000
316 -0.4632 1.00000
317 -0.4525 1.00000
318 -0.3953 1.00002
319 -0.3722 1.00031
320 -0.3703 1.00037
321 -0.3629 1.00075
322 -0.2653 0.93732
323 -0.2545 0.82659
324 -0.2117 0.17014
325 -0.2082 0.12889
326 -0.1943 0.01570
327 -0.1932 0.00957
328 -0.1921 0.00435
329 -0.1904 -0.00325
330 -0.1894 -0.00739
331 -0.1861 -0.01826
332 -0.1835 -0.02458
333 -0.1828 -0.02599
334 -0.1806 -0.02981
335 -0.1609 -0.02994
336 -0.1453 -0.01608
337 -0.1426 -0.01397
338 -0.1399 -0.01196
339 0.0097 -0.00000
340 0.0183 -0.00000
341 0.0263 -0.00000
342 0.0328 -0.00000
343 0.0370 -0.00000
344 0.0406 -0.00000
345 0.0434 -0.00000
346 0.0440 -0.00000
347 0.0594 -0.00000
348 0.0608 -0.00000
349 0.0654 -0.00000
350 0.0684 -0.00000
351 0.0710 -0.00000
352 0.0738 -0.00000
353 0.2059 -0.00000
354 0.3333 -0.00000
355 0.3371 -0.00000
356 0.3475 -0.00000
357 0.3688 -0.00000
358 0.3692 -0.00000
359 0.3732 -0.00000
360 0.4665 -0.00000
361 0.7050 -0.00000
362 0.7092 -0.00000
363 0.7594 -0.00000
364 1.5556 0.00000
365 1.8204 0.00000
366 1.8229 0.00000
367 1.8247 0.00000
368 1.8268 0.00000
369 1.8283 0.00000
370 1.8285 0.00000
371 2.0980 0.00000
372 2.1020 0.00000
373 2.1359 0.00000
374 2.1397 0.00000
375 2.1522 0.00000
376 2.1594 0.00000
377 2.1663 0.00000
378 2.1762 0.00000
379 2.3093 0.00000
380 2.3472 0.00000
381 2.3513 0.00000
382 2.3614 0.00000
383 2.3673 0.00000
384 2.3739 0.00000
385 2.4085 0.00000
386 2.4965 0.00000
387 2.5037 0.00000
388 2.5358 0.00000
389 2.8342 0.00000
390 2.8406 0.00000
391 2.8475 0.00000
392 3.4445 0.00000
393 3.4672 0.00000
394 3.4711 0.00000
395 3.4792 0.00000
396 3.4953 0.00000
397 3.5775 0.00000
398 4.1453 0.00000
399 4.2564 0.00000
400 4.3411 0.00000
401 4.4400 0.00000
402 4.4644 0.00000
403 4.5305 0.00000
404 4.7100 0.00000
405 5.0358 0.00000
406 5.2279 0.00000
407 5.2865 0.00000
408 5.3050 0.00000
409 5.3114 0.00000
410 5.3466 0.00000
411 5.3549 0.00000
412 5.3895 0.00000
413 5.4841 0.00000
414 5.5256 0.00000
415 5.6829 0.00000
416 5.7601 0.00000
417 5.8330 0.00000
418 5.8543 0.00000
419 5.8702 0.00000
420 5.9048 0.00000
421 5.9806 0.00000
422 6.0237 0.00000
423 6.1119 0.00000
424 6.2518 0.00000
425 6.3096 0.00000
426 6.3649 0.00000
427 6.3834 0.00000
428 6.4183 0.00000
429 6.4305 0.00000
430 6.5345 0.00000
431 6.6700 0.00000
432 6.8158 0.00000
433 6.8214 0.00000
434 6.8640 0.00000
435 6.8773 0.00000
436 7.0079 0.00000
437 7.0213 0.00000
438 7.0679 0.00000
439 7.1244 0.00000
440 7.1383 0.00000
441 7.1544 0.00000
442 7.2208 0.00000
443 7.2420 0.00000
444 7.2905 0.00000
445 7.3425 0.00000
446 7.4068 0.00000
447 7.4872 0.00000
448 10.5742 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0500 1.00000
2 -22.3457 1.00000
3 -21.5072 1.00000
4 -20.5481 1.00000
5 -10.3827 1.00000
6 -10.0410 1.00000
7 -9.6136 1.00000
8 -9.5827 1.00000
9 -8.9322 1.00000
10 -8.3256 1.00000
11 -8.3203 1.00000
12 -8.2489 1.00000
13 -7.6222 1.00000
14 -7.4470 1.00000
15 -7.4310 1.00000
16 -7.3885 1.00000
17 -7.3012 1.00000
18 -7.1214 1.00000
19 -7.1066 1.00000
20 -7.0965 1.00000
21 -7.0869 1.00000
22 -7.0744 1.00000
23 -6.9313 1.00000
24 -6.9146 1.00000
25 -6.8605 1.00000
26 -6.8229 1.00000
27 -6.7565 1.00000
28 -6.7523 1.00000
29 -6.7096 1.00000
30 -6.6920 1.00000
31 -6.6859 1.00000
32 -6.5815 1.00000
33 -6.5733 1.00000
34 -6.5425 1.00000
35 -6.4759 1.00000
36 -6.4719 1.00000
37 -6.4535 1.00000
38 -6.3684 1.00000
39 -6.3550 1.00000
40 -6.3519 1.00000
41 -6.3310 1.00000
42 -6.3261 1.00000
43 -6.3000 1.00000
44 -6.2718 1.00000
45 -6.2202 1.00000
46 -6.2137 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) -37.65232
E6 (eV) : -19.8934
E8 (eV) : -17.7589
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385262.45162384525.35220************ -189.93812 306.76946 134.64866
Hartree395449.42780394868.61205************ -71.61630 213.01446 174.20759
E(xc) -2990.97338 -2991.68584 -3010.61549 -0.48268 0.33603 -0.23703
Local ************************798749.82759 235.17980 -513.57495 -318.19044
n-local 309.88320 309.24537 247.08902 -0.45348 0.58078 -0.86036
augment 3336.02141 3337.42329 3449.73085 1.34060 -0.82644 0.56046
Kinetic 9854.17721 9860.46177 10170.98641 25.97266 -6.21073 10.84640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62256 -39.56093 -26.56538 -0.00033 -0.01966 -0.03344
-------------------------------------------------------------------------------------
Total -64.84056 -65.24644 3.62762 0.00215 0.06895 0.94184
in kB -33.59111 -33.80137 1.87931 0.00111 0.03572 0.48792
external pressure = -21.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.296E+00 -.861E+00 0.105E+04 -.297E+00 0.842E+00 -.105E+04 0.545E-02 0.765E-02 -.395E+00 -.390E-04 0.112E-02 -.213E-02
-.117E+01 -.190E+00 0.106E+04 0.120E+01 0.193E+00 -.106E+04 -.142E-01 -.952E-02 -.375E+00 -.847E-03 0.267E-03 -.250E-02
-.179E+01 -.139E+01 0.105E+04 0.178E+01 0.140E+01 -.105E+04 0.878E-02 -.117E-01 -.371E+00 0.598E-04 0.176E-03 -.249E-02
0.367E+01 -.101E+01 0.105E+04 -.367E+01 0.999E+00 -.105E+04 0.628E-02 0.178E-02 -.329E+00 0.276E-03 0.102E-02 -.251E-02
-.395E+00 0.218E+01 0.105E+04 0.363E+00 -.217E+01 -.105E+04 0.274E-01 -.219E-01 -.387E+00 0.994E-03 -.174E-03 -.249E-02
0.247E+01 0.355E+01 0.105E+04 -.248E+01 -.353E+01 -.105E+04 0.501E-02 -.218E-01 -.336E+00 0.150E-02 -.396E-03 -.273E-02
0.589E+00 0.130E+00 0.105E+04 -.575E+00 -.941E-01 -.105E+04 -.812E-02 -.340E-01 -.378E+00 0.232E-03 -.104E-02 -.276E-02
0.643E+00 0.821E+00 0.105E+04 -.559E+00 -.767E+00 -.105E+04 -.503E-01 -.415E-01 -.412E+00 -.103E-02 -.316E-03 -.267E-02
-.285E+01 -.390E+00 0.106E+04 0.284E+01 0.416E+00 -.106E+04 0.122E-01 -.311E-01 -.392E+00 -.281E-03 -.256E-03 -.298E-02
-.419E+00 -.346E+01 0.106E+04 0.422E+00 0.344E+01 -.106E+04 -.265E-02 0.130E-01 -.409E+00 -.221E-03 -.237E-03 -.299E-02
0.306E+00 -.156E+01 0.106E+04 -.331E+00 0.155E+01 -.106E+04 0.177E-01 0.142E-02 -.333E+00 0.857E-03 0.312E-03 -.269E-02
0.178E+01 -.225E+01 0.106E+04 -.179E+01 0.218E+01 -.105E+04 0.814E-02 0.369E-01 -.406E+00 0.204E-03 0.772E-03 -.270E-02
-.252E+01 0.155E+01 0.106E+04 0.252E+01 -.153E+01 -.106E+04 0.156E-01 -.129E-01 -.422E+00 -.109E-02 -.508E-03 -.290E-02
-.158E+00 0.171E+01 0.105E+04 0.153E+00 -.169E+01 -.105E+04 0.485E-02 -.231E-01 -.396E+00 -.157E-03 0.352E-03 -.279E-02
-.769E+00 0.314E+01 0.106E+04 0.693E+00 -.310E+01 -.106E+04 0.529E-01 -.301E-01 -.409E+00 0.631E-03 -.554E-03 -.292E-02
-.180E+00 -.806E+00 0.105E+04 0.195E+00 0.823E+00 -.105E+04 -.220E-02 -.158E-01 -.395E+00 -.107E-02 -.536E-03 -.290E-02
0.501E+00 0.127E+02 -.758E+03 -.718E+00 -.126E+02 0.758E+03 0.227E+00 -.117E+00 0.155E+00 0.123E-02 -.807E-04 -.278E-02
0.110E+02 -.135E+02 -.772E+03 -.110E+02 0.133E+02 0.772E+03 0.215E-02 0.182E+00 0.216E+00 0.646E-03 0.905E-03 -.274E-02
0.162E+02 0.833E+01 -.785E+03 -.160E+02 -.818E+01 0.785E+03 -.259E+00 -.159E+00 0.104E+00 0.298E-03 0.121E-03 -.265E-02
0.681E+01 -.548E+01 -.779E+03 -.680E+01 0.548E+01 0.779E+03 -.251E-01 -.179E-02 0.457E+00 -.310E-03 0.124E-02 -.289E-02
-.269E+01 0.142E+02 -.774E+03 0.274E+01 -.141E+02 0.774E+03 -.481E-01 -.307E-01 0.539E+00 0.438E-03 -.280E-03 -.316E-02
-.686E+00 -.238E-01 -.787E+03 0.704E+00 0.259E-01 0.787E+03 -.137E-01 0.279E-02 0.478E+00 0.433E-03 0.363E-03 -.306E-02
0.403E+01 0.122E+02 -.777E+03 -.403E+01 -.122E+02 0.776E+03 -.408E-02 -.653E-02 0.454E+00 0.115E-02 -.824E-03 -.285E-02
0.479E+01 -.531E+01 -.780E+03 -.474E+01 0.531E+01 0.780E+03 -.459E-01 0.753E-02 0.534E+00 -.149E-03 0.694E-03 -.301E-02
-.105E+02 -.698E+01 -.778E+03 0.104E+02 0.697E+01 0.778E+03 0.841E-02 0.959E-03 0.468E+00 -.158E-03 0.375E-03 -.302E-02
-.134E+02 0.848E+01 -.756E+03 0.134E+02 -.855E+01 0.755E+03 -.115E-02 0.677E-01 0.545E+00 -.394E-03 -.652E-03 -.299E-02
-.726E+01 -.127E+02 -.750E+03 0.725E+01 0.127E+02 0.750E+03 0.219E-01 -.118E-01 0.430E+00 -.175E-03 -.605E-04 -.275E-02
-.251E+01 0.375E+01 -.777E+03 0.254E+01 -.378E+01 0.777E+03 -.302E-01 0.330E-01 0.541E+00 -.110E-02 -.361E-03 -.297E-02
-.504E+01 -.787E+01 -.783E+03 0.503E+01 0.786E+01 0.783E+03 -.209E-02 0.190E-01 0.468E+00 0.174E-03 -.402E-03 -.292E-02
0.246E+01 0.215E+01 -.782E+03 -.250E+01 -.212E+01 0.781E+03 0.395E-01 -.357E-01 0.532E+00 -.839E-03 -.723E-03 -.261E-02
0.873E+00 -.134E+02 -.773E+03 -.936E+00 0.134E+02 0.773E+03 0.625E-01 -.157E-01 0.550E+00 -.462E-03 -.808E-04 -.289E-02
-.388E+01 0.417E+01 -.790E+03 0.387E+01 -.417E+01 0.790E+03 0.121E-01 0.607E-02 0.391E+00 -.753E-03 -.241E-03 -.290E-02
-.403E+02 0.209E+02 -.243E+04 0.408E+02 -.209E+02 0.243E+04 -.533E+00 0.435E-01 0.103E+01 -.463E-05 -.127E-03 -.152E-02
0.405E+01 0.793E+02 -.256E+04 -.385E+01 -.797E+02 0.256E+04 -.202E+00 0.348E+00 0.980E+00 0.869E-03 -.799E-04 -.133E-02
0.590E+02 0.180E+02 -.244E+04 -.591E+02 -.181E+02 0.243E+04 0.743E-01 0.102E+00 0.208E+01 0.986E-03 0.356E-03 -.966E-03
-.321E+02 0.526E+02 -.260E+04 0.321E+02 -.526E+02 0.260E+04 -.390E-02 0.142E-01 0.692E+00 -.130E-03 -.258E-03 -.154E-02
0.107E+02 -.833E+02 -.253E+04 -.105E+02 0.837E+02 0.253E+04 -.193E+00 -.382E+00 0.815E+00 0.142E-03 0.510E-04 -.138E-02
0.489E+01 -.211E+02 -.263E+04 -.490E+01 0.211E+02 0.263E+04 0.123E-01 0.760E-02 0.927E+00 -.276E-03 0.187E-03 -.149E-02
0.425E+02 -.480E+02 -.259E+04 -.427E+02 0.483E+02 0.259E+04 0.140E+00 -.241E+00 0.742E+00 0.229E-03 0.868E-03 -.124E-02
0.132E+01 0.120E+02 -.263E+04 -.132E+01 -.120E+02 0.263E+04 -.292E-02 0.236E-01 0.944E+00 0.255E-03 0.212E-03 -.160E-02
0.329E+02 0.415E+02 -.260E+04 -.331E+02 -.419E+02 0.260E+04 0.198E+00 0.369E+00 0.121E+01 0.580E-04 -.569E-03 -.656E-03
0.368E+02 0.656E+01 -.260E+04 -.372E+02 -.654E+01 0.260E+04 0.382E+00 -.197E-01 0.106E+01 -.359E-03 0.186E-03 -.822E-03
-.593E+01 0.163E+02 -.263E+04 0.592E+01 -.163E+02 0.263E+04 0.111E-01 -.837E-03 0.972E+00 -.814E-03 -.552E-03 -.115E-02
-.527E+02 0.982E+01 -.258E+04 0.527E+02 -.980E+01 0.258E+04 -.441E-01 -.105E-01 0.824E+00 -.672E-03 -.347E-03 -.131E-02
-.543E+01 0.325E+01 -.263E+04 0.542E+01 -.332E+01 0.263E+04 0.703E-03 0.701E-01 0.984E+00 0.412E-03 -.258E-03 -.133E-02
-.443E+02 -.560E+02 -.257E+04 0.443E+02 0.559E+02 0.257E+04 0.106E-01 0.440E-01 0.549E+00 -.386E-03 -.727E-04 -.135E-02
-.707E+00 -.310E+02 -.262E+04 0.738E+00 0.310E+02 0.262E+04 -.287E-01 0.321E-01 0.959E+00 -.392E-03 -.338E-03 -.116E-02
-.102E+02 -.204E+02 -.262E+04 0.102E+02 0.204E+02 0.262E+04 0.377E-01 0.584E-03 0.976E+00 0.202E-05 0.706E-03 -.135E-02
-.474E+02 0.912E+02 -.278E+03 0.515E+02 -.985E+02 0.277E+03 -.396E+01 0.725E+01 0.866E+00 -.428E-06 -.674E-04 -.368E-04
-.485E+02 -.664E+02 -.252E+03 0.525E+02 0.722E+02 0.248E+03 -.387E+01 -.575E+01 0.411E+01 -.753E-05 -.697E-05 -.817E-04
-.341E+02 -.528E-01 -.316E+03 0.409E+02 0.505E+00 0.318E+03 -.685E+01 -.466E+00 -.192E+01 -.409E-05 -.198E-04 -.186E-04
0.562E+02 -.768E+02 -.326E+03 -.602E+02 0.840E+02 0.328E+03 0.384E+01 -.713E+01 -.171E+01 -.400E-04 0.318E-04 0.358E-04
0.144E+01 0.254E+02 -.170E+04 -.328E+02 -.186E+02 0.172E+04 0.310E+02 -.691E+01 -.216E+02 -.697E-04 -.165E-03 -.351E-03
0.142E+03 0.647E+02 -.186E+04 -.158E+03 -.102E+03 0.186E+04 0.159E+02 0.374E+02 0.594E+01 -.130E-03 -.107E-03 0.778E-04
-.316E+03 0.277E+02 -.142E+04 0.364E+03 -.290E+02 0.141E+04 -.478E+02 0.142E+01 0.105E+02 0.313E-03 -.188E-03 0.920E-03
0.134E+03 -.241E+03 -.141E+04 -.156E+03 0.283E+03 0.143E+04 0.216E+02 -.415E+02 -.166E+02 -.211E-03 0.282E-03 0.126E-02
0.977E+02 0.181E+03 -.145E+04 -.102E+03 -.189E+03 0.145E+04 0.468E+01 0.751E+01 -.152E+01 -.218E-04 -.242E-03 0.984E-03
-----------------------------------------------------------------------------------------------
-.144E+02 0.808E+01 0.230E+02 -.384E-12 0.171E-12 -.127E-10 0.144E+02 -.808E+01 -.228E+02 -.212E-03 -.516E-03 -.121E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08782 6.40202 29.03991 -0.006394 0.006426 -0.070797
9.70224 8.80183 29.03982 -0.000871 -0.004316 -0.074190
8.31673 6.40197 29.04021 0.004957 0.007590 -0.070324
6.93048 8.80217 29.03838 -0.003213 0.004301 -0.094785
12.47328 4.00095 29.03978 0.000614 0.000326 -0.052470
11.08670 1.60028 29.03793 -0.002214 0.005024 -0.085836
9.70216 4.00117 29.03838 -0.000103 -0.003620 -0.090607
2.77232 1.60069 29.03968 -0.002729 0.006719 -0.058496
15.24567 8.80342 29.03860 -0.002464 0.005206 -0.083586
13.85969 6.40271 29.04004 -0.003502 0.000817 -0.052201
12.47410 8.80228 29.03840 0.001423 0.003995 -0.086206
5.54484 6.40250 29.04045 -0.000798 0.003636 -0.056255
8.31757 1.60037 29.03814 0.002848 0.001669 -0.087372
6.93135 4.00116 29.04029 -0.000431 0.002169 -0.058945
5.54543 1.60046 29.03995 -0.002756 0.001444 -0.055239
4.15879 4.00140 29.03852 -0.005415 0.001522 -0.063351
12.47364 7.20011 2.27299 0.004188 -0.010842 -0.004516
11.08901 4.80181 2.27252 0.008986 -0.006119 -0.009948
9.70240 7.20114 2.27592 0.003404 -0.004769 0.018680
2.77578 4.79858 2.27973 0.009994 -0.010632 0.041016
5.54359 0.00019 2.27258 -0.003527 -0.003339 -0.007512
4.15753 2.40378 2.27845 -0.002885 0.002654 0.033636
2.77407 0.00058 2.27194 0.007056 0.001291 -0.015290
1.39226 2.40343 2.27601 0.032263 0.012763 0.014663
8.31672 4.80217 2.27231 0.001227 -0.005609 -0.013085
6.93139 7.20132 2.27268 0.000683 -0.003684 -0.004023
5.54131 4.79918 2.27773 -0.006584 -0.009414 0.019744
4.15867 7.19669 2.27468 0.000389 -0.028750 0.002906
9.70346 2.39909 2.27253 0.010039 -0.000032 -0.006141
8.31742 0.00113 2.27266 -0.000346 -0.002798 -0.011550
6.92658 2.40242 2.27410 -0.022359 0.007679 -0.002816
0.00101 0.00128 2.27202 0.012389 0.000344 -0.019951
5.53559 3.19873 4.53609 0.010900 -0.002573 0.076418
4.16110 5.58861 4.54253 0.005020 0.011913 0.081899
2.78580 3.20210 4.54921 -0.008401 -0.007989 0.080377
12.47480 5.59702 4.52458 -0.005443 0.001041 0.077353
6.93672 0.79694 4.51821 0.002295 0.001768 0.060405
11.09281 7.99682 4.52206 0.004676 0.005059 0.059249
4.16032 0.79188 4.52199 -0.000341 -0.003065 0.074151
13.86521 7.99736 4.51756 0.002148 0.003133 0.058081
9.70390 5.59323 4.52562 -0.001750 -0.007280 0.060673
8.32249 3.18976 4.51275 -0.006228 0.001511 0.059856
6.93484 5.59975 4.51939 0.005743 0.000060 0.069889
11.09294 3.19339 4.51793 -0.005111 -0.001930 0.064800
8.31654 7.99651 4.52364 -0.007767 0.002430 0.058765
1.38686 0.79776 4.51719 -0.001521 -0.002669 0.060501
5.54307 8.00002 4.51565 -0.000340 0.000310 0.055217
9.70488 0.79506 4.52849 0.001737 0.001032 0.051163
6.95852 3.98686 6.78386 -0.006940 -0.008694 -0.057572
5.55773 1.56588 6.81182 -0.003062 0.005198 0.008670
4.16192 3.98111 6.87529 -0.011219 0.002408 -0.019544
8.32440 1.58514 6.83203 -0.002017 -0.001145 0.004293
5.56014 6.40759 6.81149 -0.010599 -0.005275 0.011466
15.24983 8.79146 6.82497 0.001446 0.002506 -0.001156
13.85301 6.40414 6.81843 0.004976 -0.004919 0.006155
12.47996 8.78777 6.82188 -0.001837 0.001434 -0.001469
2.76796 1.56720 6.81381 0.004250 0.008826 0.011922
12.45696 3.99091 6.81775 0.006441 -0.001947 0.004236
11.09028 1.58737 6.82446 -0.003256 -0.001149 0.004420
9.70963 3.98831 6.82678 0.001738 0.002849 0.002266
9.70638 8.78258 6.82304 -0.004396 0.000745 -0.003348
8.32444 6.39087 6.83652 -0.000831 0.000416 0.012825
6.93423 8.78822 6.82136 0.001025 -0.001747 -0.003885
11.08829 6.39091 6.82562 -0.001045 -0.001446 -0.003661
7.21425 3.37615 9.61944 0.187832 0.012258 -0.205294
7.22127 4.90438 9.22154 0.202847 0.025779 -0.257483
5.16964 4.13604 9.38889 -0.010997 -0.012505 -0.152808
3.77602 4.89296 9.32499 -0.076678 0.020162 0.017104
6.73315 4.21990 9.73204 -0.426361 -0.047075 -0.316717
4.20583 4.03985 9.11879 -0.284194 -0.010946 0.021857
8.47017 4.49472 11.73926 -0.196466 0.114902 0.358239
6.44660 5.74445 12.51126 0.055179 0.006664 -0.253703
7.04518 4.50428 12.05071 0.544679 -0.091704 0.869240
-----------------------------------------------------------------------------------
total drift: -0.000166 0.000296 0.003291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3934661060 eV
energy without entropy= -455.3953355060 energy(sigma->0) = -455.39408924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.203 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.203 7.794
5 0.375 0.215 7.203 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.794
12 0.375 0.215 7.203 7.793
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.794
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.840
26 0.367 0.275 7.198 7.840
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.201 7.841
29 0.367 0.276 7.196 7.838
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.197 7.838
33 0.366 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.839
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.199 7.839
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.839
49 0.377 0.223 7.215 7.816
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.209 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.157 0.618 0.352 2.127
66 1.146 0.629 0.347 2.122
67 1.139 0.738 0.339 2.216
68 1.170 0.624 0.350 2.144
69 0.147 0.645 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.155 0.624 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.523 0.693 0.110 1.327
--------------------------------------------------
tot 29.45 21.53 462.35 513.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 -0.000 -0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 -0.000 -0.000
58 0.000 0.000 0.000 0.000
59 0.000 -0.000 -0.000 -0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 -0.000 -0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6381.127
User time (sec): 4952.385
System time (sec): 1428.742
Elapsed time (sec): 6384.930
Maximum memory used (kb): 214240.
Average memory used (kb): N/A
Minor page faults: 332685
Major page faults: 7
Voluntary context switches: 3295