iterations/neb3_max1_image02_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 07:04:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.79 29 2.79
18 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.917 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.80
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79
17 2.79
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 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 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.79 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 14 2.79 3 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 12 2.79 3 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 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 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 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 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.79 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
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 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 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 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 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 35 2.79 39 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 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 2.80 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 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.79 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 0.476 0.353 0.330- 69 0.98 66 1.57 67 2.21
66 0.397 0.511 0.317- 69 0.98 65 1.57 67 2.21 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 66 2.21 65 2.21 51 2.70
68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.64
69 0.388 0.440 0.335- 65 0.98 66 0.98
70 0.168 0.422 0.314- 68 0.98 67 1.01
71 0.531 0.468 0.405-
72 0.284 0.597 0.429-
73 0.404 0.468 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666562180 0.666721770 0.999518730
0.416658660 0.916621970 0.999510270
0.416657150 0.666725780 0.999521790
0.166610470 0.916698180 0.999426040
0.916606340 0.416636380 0.999556540
0.916536000 0.166634000 0.999434930
0.666650630 0.416634090 0.999435670
0.166581250 0.166676330 0.999543660
0.916547180 0.916820420 0.999451250
0.916562260 0.666759630 0.999552040
0.666634290 0.916701100 0.999445840
0.166605900 0.666755560 0.999548240
0.666773870 0.166617850 0.999435720
0.416704690 0.416658990 0.999544100
0.416706670 0.166622700 0.999549690
0.166610370 0.416676530 0.999502510
0.750061790 0.749790030 0.078239210
0.750076650 0.500014930 0.078219970
0.500044640 0.749913410 0.078359960
0.000418220 0.499679090 0.078538640
0.499903060 0.999932020 0.078226390
0.249713540 0.250281390 0.078491030
0.250105780 0.999994270 0.078192990
0.000393200 0.250286220 0.078382870
0.499992570 0.500055200 0.078191650
0.250079810 0.749959020 0.078213700
0.249796360 0.499750800 0.078422250
0.000256810 0.749419710 0.078290710
0.750224570 0.249806720 0.078214460
0.750040430 0.000047540 0.078211590
0.499498470 0.250148180 0.078273200
0.999966010 0.000083960 0.078174590
0.332594860 0.333079120 0.156244260
0.084158600 0.582075580 0.156464380
0.084410180 0.333446330 0.156757780
0.833581230 0.582878530 0.155855750
0.584046430 0.082966380 0.155607380
0.583998350 0.832828500 0.155738790
0.333899830 0.082396720 0.155770550
0.834007600 0.832905870 0.155571330
0.583892090 0.582448350 0.155855870
0.584470880 0.332136560 0.155387120
0.333782570 0.583214790 0.155624890
0.834142470 0.332531250 0.155611000
0.333573330 0.832798620 0.155786360
0.083441970 0.083041610 0.155579140
0.083230370 0.833193050 0.155490140
0.833838740 0.082766840 0.155943040
0.419850760 0.415169560 0.233398960
0.419556820 0.163102120 0.234542040
0.167798200 0.414664600 0.236751620
0.668128920 0.165072860 0.235216090
0.167659610 0.667339050 0.234481180
0.917518430 0.915634190 0.234956650
0.915841000 0.666995520 0.234741950
0.667866080 0.915241120 0.234859990
0.167899870 0.163228150 0.234638000
0.915600340 0.415617340 0.234754080
0.917489890 0.165295320 0.234961880
0.667929700 0.415364730 0.235034150
0.417972570 0.914684940 0.234902220
0.417888930 0.665571020 0.235371530
0.167667700 0.915266170 0.234830540
0.667166240 0.665584810 0.234987710
0.476097060 0.352620310 0.330345500
0.397008720 0.511118760 0.317387900
0.250865820 0.431445700 0.322872720
0.085585290 0.511739880 0.320912420
0.388350230 0.439812090 0.334938410
0.168077550 0.422101120 0.313957650
0.531469000 0.467852900 0.404564950
0.283530610 0.597031650 0.429215400
0.403695510 0.467933610 0.415249840
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66656218 0.66672177 0.99951873
0.41665866 0.91662197 0.99951027
0.41665715 0.66672578 0.99952179
0.16661047 0.91669818 0.99942604
0.91660634 0.41663638 0.99955654
0.91653600 0.16663400 0.99943493
0.66665063 0.41663409 0.99943567
0.16658125 0.16667633 0.99954366
0.91654718 0.91682042 0.99945125
0.91656226 0.66675963 0.99955204
0.66663429 0.91670110 0.99944584
0.16660590 0.66675556 0.99954824
0.66677387 0.16661785 0.99943572
0.41670469 0.41665899 0.99954410
0.41670667 0.16662270 0.99954969
0.16661037 0.41667653 0.99950251
0.75006179 0.74979003 0.07823921
0.75007665 0.50001493 0.07821997
0.50004464 0.74991341 0.07835996
0.00041822 0.49967909 0.07853864
0.49990306 0.99993202 0.07822639
0.24971354 0.25028139 0.07849103
0.25010578 0.99999427 0.07819299
0.00039320 0.25028622 0.07838287
0.49999257 0.50005520 0.07819165
0.25007981 0.74995902 0.07821370
0.24979636 0.49975080 0.07842225
0.00025681 0.74941971 0.07829071
0.75022457 0.24980672 0.07821446
0.75004043 0.00004754 0.07821159
0.49949847 0.25014818 0.07827320
0.99996601 0.00008396 0.07817459
0.33259486 0.33307912 0.15624426
0.08415860 0.58207558 0.15646438
0.08441018 0.33344633 0.15675778
0.83358123 0.58287853 0.15585575
0.58404643 0.08296638 0.15560738
0.58399835 0.83282850 0.15573879
0.33389983 0.08239672 0.15577055
0.83400760 0.83290587 0.15557133
0.58389209 0.58244835 0.15585587
0.58447088 0.33213656 0.15538712
0.33378257 0.58321479 0.15562489
0.83414247 0.33253125 0.15561100
0.33357333 0.83279862 0.15578636
0.08344197 0.08304161 0.15557914
0.08323037 0.83319305 0.15549014
0.83383874 0.08276684 0.15594304
0.41985076 0.41516956 0.23339896
0.41955682 0.16310212 0.23454204
0.16779820 0.41466460 0.23675162
0.66812892 0.16507286 0.23521609
0.16765961 0.66733905 0.23448118
0.91751843 0.91563419 0.23495665
0.91584100 0.66699552 0.23474195
0.66786608 0.91524112 0.23485999
0.16789987 0.16322815 0.23463800
0.91560034 0.41561734 0.23475408
0.91748989 0.16529532 0.23496188
0.66792970 0.41536473 0.23503415
0.41797257 0.91468494 0.23490222
0.41788893 0.66557102 0.23537153
0.16766770 0.91526617 0.23483054
0.66716624 0.66558481 0.23498771
0.47609706 0.35262031 0.33034550
0.39700872 0.51111876 0.31738790
0.25086582 0.43144570 0.32287272
0.08558529 0.51173988 0.32091242
0.38835023 0.43981209 0.33493841
0.16807755 0.42210112 0.31395765
0.53146900 0.46785290 0.40456495
0.28353061 0.59703165 0.42921540
0.40369551 0.46793361 0.41524984
position of ions in cartesian coordinates (Angst):
11.08604703 6.40155378 29.03842796
9.70070096 8.80097981 29.03818217
8.31539718 6.40159228 29.03851686
6.92886415 8.80171154 29.03573509
12.47192577 4.00034964 29.03952643
11.08527023 1.59994252 29.03599336
9.70067912 4.00032765 29.03601486
2.77083156 1.60034896 29.03915223
15.24401509 8.80288523 29.03646750
13.85798279 6.40191729 29.03939569
12.47259442 8.80173958 29.03631033
5.54326906 6.40187821 29.03928529
8.31609294 1.59978746 29.03601632
6.92969151 4.00056673 29.03916502
5.54364979 1.59983403 29.03932742
4.15701802 4.00073514 29.03795673
12.47228360 7.19913675 2.27303761
11.08783257 4.80091188 2.27247864
9.70105241 7.20032139 2.27654569
2.77458281 4.79768730 2.28173677
11.08544839 9.60088434 2.27266516
4.15597142 2.40308604 2.28035359
8.31631601 9.60148203 2.27169481
1.39180852 2.40313241 2.27721128
8.31539862 4.80129853 2.27165588
6.92997017 7.20075932 2.27229648
5.53981084 4.79837582 2.27835536
4.15721792 7.19558111 2.27453381
9.70245585 2.39852848 2.27231856
8.31588678 0.00045646 2.27223518
6.92457352 2.40180702 2.27402510
11.08698858 0.00080615 2.27116024
5.53385340 3.19807151 4.53927230
4.15976486 5.58882025 4.54566732
2.78429028 3.20159729 4.55419130
12.47298973 5.59652980 4.52798515
6.93518434 0.79660477 4.52076940
11.09147445 7.99643370 4.52458718
4.15867612 0.79113516 4.52550989
13.86373091 7.99717657 4.51972206
9.70232652 5.59239941 4.52798864
8.32115261 3.18902149 4.51437032
6.93363600 5.59975841 4.52127811
11.09142451 3.19281112 4.52087457
8.31487166 7.99614681 4.52596920
1.38544979 0.79732710 4.51994896
5.54153080 7.99993394 4.51736330
9.70350057 0.79468888 4.53052114
6.95631509 3.98626591 6.78080228
5.55573295 1.56603105 6.81401151
4.15903434 3.98141752 6.87820513
8.32255167 1.58495318 6.83359429
5.55818599 6.40748061 6.81224338
15.24820743 8.79149560 6.82605693
13.85129390 6.40418220 6.81981938
12.47815783 8.78772152 6.82324872
2.76633616 1.56724113 6.81679938
12.45512335 3.99056529 6.82017178
11.08842500 1.58708914 6.82620887
9.70782340 3.98813984 6.82830849
9.70453032 8.78238134 6.82447561
8.32265245 6.39050481 6.83811019
6.93264727 8.78796204 6.82239313
11.08644150 6.39063721 6.82695930
7.23317355 3.38569697 9.59733291
7.23495727 4.90752571 9.22088340
5.17302193 4.14254187 9.38023064
3.78567999 4.91348942 9.32327920
6.74367650 4.22287208 9.73076802
4.20335544 4.05281954 9.12122637
8.48586281 4.49210695 11.75358680
6.45309062 5.73242151 12.46974178
7.06969832 4.49288189 12.06400861
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4217924E+04 (-0.2538318E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14401.941214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211554
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399999.87933235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88184153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00103727
eigenvalues EBANDS = 2457.94225402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.92425862 eV
energy without entropy = 4217.92322135 energy(sigma->0) = 4217.92391286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323341E+04 (-0.3927123E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14401.941214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211554
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399999.87933235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88184153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00252292
eigenvalues EBANDS = -1865.39502711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.41658271 eV
energy without entropy = -105.41405979 energy(sigma->0) = -105.41574174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3215756E+03 (-0.3009054E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14401.941214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211554
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399999.87933235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88184153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01361515
eigenvalues EBANDS = -2186.98673602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.99215354 eV
energy without entropy = -427.00576869 energy(sigma->0) = -426.99669193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8504804E+01 (-0.8403496E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14401.941214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211554
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399999.87933235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88184153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01496264
eigenvalues EBANDS = -2195.49288760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.49695763 eV
energy without entropy = -435.51192027 energy(sigma->0) = -435.50194517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2922667E+00 (-0.2915983E+00)
number of electron 674.0000014 magnetization 69.8815349
augmentation part 188.3698915 magnetization 53.6062023
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14401.941214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10033E+02 rms(broyden)= 0.10033E+02
rms(prec ) = 0.10107E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211554
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399999.87933235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88184153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01499782
eigenvalues EBANDS = -2195.78518947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78922432 eV
energy without entropy = -435.80422214 energy(sigma->0) = -435.79422360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.4787173E+02 (-0.1082015E+02)
number of electron 674.0000015 magnetization 67.0051392
augmentation part 199.4854750 magnetization 50.9654097
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.816283 electrons x Angstroem
Tr[quadrupol] -14387.203908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019494 eV
added-field ion interaction 9.905664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72172E+01 rms(broyden)= 0.72165E+01
rms(prec ) = 0.76960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.53835053
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399143.72843116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00923726
PAW double counting = 52138.08558760 -50430.18365471
entropy T*S EENTRO = 0.02356743
eigenvalues EBANDS = -2929.13656800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.91749214 eV
energy without entropy = -387.94105957 energy(sigma->0) = -387.92534795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.3881162E+03 (-0.4195169E+02)
number of electron 674.0000013 magnetization 65.3848978
augmentation part 182.2148297 magnetization 47.5681713
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.354521 electrons x Angstroem
Tr[quadrupol] -14408.168750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.181338 eV
added-field ion interaction -133.991377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14526E+02 rms(broyden)= 0.14525E+02
rms(prec ) = 0.19396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
1.0845 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.47946516
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -400043.06707281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94074316
PAW double counting = 56201.53942095 -54527.70409059
entropy T*S EENTRO = 0.00324833
eigenvalues EBANDS = -2231.69985582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776.03372270 eV
energy without entropy = -776.03697104 energy(sigma->0) = -776.03480548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) : 0.2794297E+03 (-0.1139938E+02)
number of electron 674.0000015 magnetization 62.5990106
augmentation part 196.1360245 magnetization 50.1344064
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.336628 electrons x Angstroem
Tr[quadrupol] -14405.954655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.159730 eV
added-field ion interaction 63.213412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90962E+01 rms(broyden)= 0.90959E+01
rms(prec ) = 0.10344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
1.4200 0.3402 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70586097
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399756.66895500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.45742300
PAW double counting = 58197.98728635 -56548.94273688
entropy T*S EENTRO = 0.00069206
eigenvalues EBANDS = -2412.61800136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.60401195 eV
energy without entropy = -496.60470401 energy(sigma->0) = -496.60424264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.8965920E+02 (-0.6902121E+01)
number of electron 674.0000015 magnetization 60.2802405
augmentation part 200.9846553 magnetization 48.0033606
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.188275 electrons x Angstroem
Tr[quadrupol] -14384.970447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction -3.408220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53769E+01 rms(broyden)= 0.53768E+01
rms(prec ) = 0.69683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.7149 0.6077 0.3911 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24292318
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399135.43866143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83478544
PAW double counting = 60904.45855755 -59284.53708623
entropy T*S EENTRO = -0.00165001
eigenvalues EBANDS = -2852.97809557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.94480816 eV
energy without entropy = -406.94315814 energy(sigma->0) = -406.94425815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.1097251E+02 (-0.4268185E+01)
number of electron 674.0000015 magnetization 58.5974218
augmentation part 200.0997084 magnetization 43.7338770
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.248008 electrons x Angstroem
Tr[quadrupol] -14408.000000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147844 eV
added-field ion interaction -54.108721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44262E+01 rms(broyden)= 0.44257E+01
rms(prec ) = 0.62280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.8735 0.6499 0.4000 0.4000 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.39561471
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399702.62335340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31818314
PAW double counting = 61375.32679092 -59748.58055061
entropy T*S EENTRO = -0.01577533
eigenvalues EBANDS = -2230.26762754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.97229920 eV
energy without entropy = -395.95652387 energy(sigma->0) = -395.96704076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.5098868E+01 (-0.2419661E+01)
number of electron 674.0000015 magnetization 56.8978815
augmentation part 199.4354458 magnetization 41.5139489
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.529082 electrons x Angstroem
Tr[quadrupol] -14418.458913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008189 eV
added-field ion interaction -17.470558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46546E+01 rms(broyden)= 0.46544E+01
rms(prec ) = 0.59520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.1596 0.7314 0.4129 0.4129 0.1301 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17343268
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399925.47711464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34548069
PAW double counting = 61874.43667647 -60249.34587634
entropy T*S EENTRO = -0.00122573
eigenvalues EBANDS = -2039.47922352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.87343147 eV
energy without entropy = -390.87220574 energy(sigma->0) = -390.87302290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1570399E+02 (-0.7543209E+00)
number of electron 674.0000015 magnetization 55.9668825
augmentation part 200.4732183 magnetization 40.0730116
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.108951 electrons x Angstroem
Tr[quadrupol] -14409.841954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 4.247771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27995E+01 rms(broyden)= 0.27987E+01
rms(prec ) = 0.34957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.0687 0.6424 0.6424 0.3592 0.3592 0.1290 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.89960310
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399732.41200794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25642045
PAW double counting = 62615.23949927 -60999.12352452
entropy T*S EENTRO = 0.00014037
eigenvalues EBANDS = -2228.50398997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16944033 eV
energy without entropy = -375.16958069 energy(sigma->0) = -375.16948711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.2399074E+00 (-0.3215354E+00)
number of electron 674.0000015 magnetization 55.3185162
augmentation part 200.8287970 magnetization 39.2418016
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.290970 electrons x Angstroem
Tr[quadrupol] -14405.649112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002477 eV
added-field ion interaction 7.871679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23703E+01 rms(broyden)= 0.23703E+01
rms(prec ) = 0.30476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0823 0.5098 0.5098 0.5055 0.4053 0.4053 0.1293 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52138163
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399633.50123412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03961175
PAW double counting = 62369.58343807 -60751.51296061
entropy T*S EENTRO = -0.00488031
eigenvalues EBANDS = -2332.00912303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.40934772 eV
energy without entropy = -375.40446740 energy(sigma->0) = -375.40772095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.9319068E+00 (-0.1347439E+00)
number of electron 674.0000015 magnetization 53.9311697
augmentation part 200.8799159 magnetization 37.9495430
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.295428 electrons x Angstroem
Tr[quadrupol] -14403.029605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002553 eV
added-field ion interaction 10.636634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15372E+01 rms(broyden)= 0.15372E+01
rms(prec ) = 0.18209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.1371 0.7558 0.7558 0.6152 0.3845 0.3845 0.1293 0.2388 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.28626032
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399575.79499568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.22136159
PAW double counting = 62370.19586198 -60752.13554283
entropy T*S EENTRO = -0.01004930
eigenvalues EBANDS = -2389.71475596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47744097 eV
energy without entropy = -374.46739166 energy(sigma->0) = -374.47409120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.3399480E+01 (-0.1352384E+00)
number of electron 674.0000015 magnetization 51.8819356
augmentation part 201.0157479 magnetization 35.8097177
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.342779 electrons x Angstroem
Tr[quadrupol] -14397.899982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003437 eV
added-field ion interaction 12.341457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12779E+01 rms(broyden)= 0.12778E+01
rms(prec ) = 0.14552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.0923 0.9116 0.9116 0.5521 0.5521 0.3606 0.3606 0.1293 0.2316 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99019936
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399478.07651588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07257114
PAW double counting = 62474.50188841 -60857.63114205
entropy T*S EENTRO = -0.00516840
eigenvalues EBANDS = -2488.20317282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.87692132 eV
energy without entropy = -377.87175293 energy(sigma->0) = -377.87519852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.5612322E+01 (-0.1400334E+00)
number of electron 674.0000015 magnetization 49.4685252
augmentation part 200.8859124 magnetization 34.1873162
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.458055 electrons x Angstroem
Tr[quadrupol] -14396.745203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006138 eV
added-field ion interaction 28.791914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14323E+01 rms(broyden)= 0.14323E+01
rms(prec ) = 0.17517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
1.7994 1.1453 1.1453 0.6854 0.6854 0.3567 0.3567 0.3508 0.1293 0.2449
0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.43795507
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399456.87259865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11909937
PAW double counting = 62406.69650387 -60788.10495528
entropy T*S EENTRO = -0.02103773
eigenvalues EBANDS = -2530.21862863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48924307 eV
energy without entropy = -383.46820533 energy(sigma->0) = -383.48223049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.3807626E+01 (-0.1570868E+00)
number of electron 674.0000015 magnetization 47.4570777
augmentation part 200.5333425 magnetization 32.2697850
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.541798 electrons x Angstroem
Tr[quadrupol] -14396.871279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008588 eV
added-field ion interaction 24.356564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98705E+00 rms(broyden)= 0.98703E+00
rms(prec ) = 0.11449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
1.7714 1.7714 0.9436 0.6844 0.6844 0.5634 0.3514 0.3514 0.1293 0.2528
0.2228 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.00015570
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399483.21420990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71526126
PAW double counting = 62261.35175316 -60639.74914119
entropy T*S EENTRO = -0.00255457
eigenvalues EBANDS = -2503.87255200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29686863 eV
energy without entropy = -387.29431406 energy(sigma->0) = -387.29601711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.3118939E+01 (-0.6744055E-01)
number of electron 674.0000015 magnetization 44.9072235
augmentation part 200.4161090 magnetization 30.2029628
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.645829 electrons x Angstroem
Tr[quadrupol] -14396.530639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012202 eV
added-field ion interaction 21.325609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69757E+00 rms(broyden)= 0.69755E+00
rms(prec ) = 0.77116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
1.9331 1.9331 0.9424 0.6674 0.6674 0.6319 0.3650 0.3650 0.4225 0.1293
0.2372 0.2372 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.96558608
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399487.22105255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.34823187
PAW double counting = 62266.33716575 -60644.27418321
entropy T*S EENTRO = -0.00724542
eigenvalues EBANDS = -2498.03872935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41580792 eV
energy without entropy = -390.40856249 energy(sigma->0) = -390.41339278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3728704E+01 (-0.7076672E-01)
number of electron 674.0000015 magnetization 41.6322299
augmentation part 200.4340390 magnetization 27.7420828
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.747634 electrons x Angstroem
Tr[quadrupol] -14395.455323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016353 eV
added-field ion interaction 22.456611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66392E+00 rms(broyden)= 0.66391E+00
rms(prec ) = 0.74518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.1116 2.1116 0.8900 0.8900 0.7086 0.7086 0.6364 0.3620 0.3620 0.1293
0.3176 0.2444 0.2287 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.09243812
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399465.49818007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70814609
PAW double counting = 62313.57603671 -60692.09429250
entropy T*S EENTRO = -0.01323068
eigenvalues EBANDS = -2521.38984866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14451206 eV
energy without entropy = -394.13128139 energy(sigma->0) = -394.14010184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.3337059E+01 (-0.9717927E-01)
number of electron 674.0000015 magnetization 38.4571120
augmentation part 200.4852294 magnetization 25.7735646
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.809460 electrons x Angstroem
Tr[quadrupol] -14395.245714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019169 eV
added-field ion interaction 38.804493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71039E+00 rms(broyden)= 0.71038E+00
rms(prec ) = 0.81474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.2409 2.2409 1.0703 1.0703 0.7050 0.7050 0.5393 0.4529 0.3578 0.3578
0.1293 0.3104 0.2402 0.2256 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.43750372
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399443.77662882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.50386715
PAW double counting = 62317.62684797 -60696.52408081
entropy T*S EENTRO = -0.01538450
eigenvalues EBANDS = -2560.20811463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.48157101 eV
energy without entropy = -397.46618651 energy(sigma->0) = -397.47644284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11683
total energy-change (2. order) :-0.2744123E+01 (-0.9354479E-01)
number of electron 674.0000015 magnetization 35.4024683
augmentation part 200.4331479 magnetization 23.9944433
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.831007 electrons x Angstroem
Tr[quadrupol] -14395.494141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020203 eV
added-field ion interaction 42.316853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66611E+00 rms(broyden)= 0.66610E+00
rms(prec ) = 0.74293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.4476 2.4476 1.2440 1.2440 0.6818 0.6818 0.5862 0.5862 0.3583 0.3583
0.1293 0.3437 0.1890 0.2364 0.2324 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.94883013
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399442.77855000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.63875032
PAW double counting = 62282.17577664 -60660.95482269
entropy T*S EENTRO = -0.01563717
eigenvalues EBANDS = -2565.71446052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.22569438 eV
energy without entropy = -400.21005720 energy(sigma->0) = -400.22048198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11725
total energy-change (2. order) :-0.2687743E+01 (-0.7910326E-01)
number of electron 674.0000015 magnetization 29.8002619
augmentation part 200.3432819 magnetization 19.4816013
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.794323 electrons x Angstroem
Tr[quadrupol] -14395.771057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018459 eV
added-field ion interaction 38.078807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57440E+00 rms(broyden)= 0.57439E+00
rms(prec ) = 0.63932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
3.8803 2.2817 1.3837 1.3837 0.6801 0.6801 0.6716 0.6716 0.4492 0.3597
0.3597 0.1293 0.2996 0.2432 0.2282 0.1888 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.71252816
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399449.82102393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.64404387
PAW double counting = 62219.47460466 -60597.86930392
entropy T*S EENTRO = -0.01543616
eigenvalues EBANDS = -2555.51326939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91343779 eV
energy without entropy = -402.89800164 energy(sigma->0) = -402.90829241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12847
total energy-change (2. order) :-0.4420454E+01 (-0.1920992E+00)
number of electron 674.0000015 magnetization 26.1362597
augmentation part 200.1340572 magnetization 18.1069821
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.651899 electrons x Angstroem
Tr[quadrupol] -14396.548037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012433 eV
added-field ion interaction 25.416104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63881E+00 rms(broyden)= 0.63880E+00
rms(prec ) = 0.74858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
4.6670 2.3968 1.4226 1.4226 0.6876 0.6876 0.7005 0.7005 0.5546 0.3596
0.3596 0.1293 0.3029 0.3029 0.2378 0.2284 0.1893 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.05585143
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399470.68242004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34918639
PAW double counting = 62100.43081136 -60478.18342621
entropy T*S EENTRO = -0.02522884
eigenvalues EBANDS = -2523.75308472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.33389172 eV
energy without entropy = -407.30866289 energy(sigma->0) = -407.32548211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11962
total energy-change (2. order) :-0.2142702E+01 (-0.7403796E-01)
number of electron 674.0000015 magnetization 25.0486088
augmentation part 200.0280222 magnetization 18.8046329
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.486381 electrons x Angstroem
Tr[quadrupol] -14397.846013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006921 eV
added-field ion interaction 17.511760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69909E+00 rms(broyden)= 0.69909E+00
rms(prec ) = 0.83847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
4.6213 2.3706 1.4159 1.4159 0.6866 0.6866 0.7018 0.7018 0.5576 0.3596
0.3596 0.1293 0.3057 0.3057 0.2388 0.2283 0.1889 0.1907 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.15701907
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399492.89516038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73883784
PAW double counting = 62011.82471441 -60389.21842897
entropy T*S EENTRO = -0.02216451
eigenvalues EBANDS = -2494.53582961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47659323 eV
energy without entropy = -409.45442872 energy(sigma->0) = -409.46920506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.1488109E+00 (-0.7986002E-02)
number of electron 674.0000015 magnetization 24.8131767
augmentation part 200.0031737 magnetization 19.0557910
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.462666 electrons x Angstroem
Tr[quadrupol] -14399.451468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006262 eV
added-field ion interaction 35.983889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64941E+00 rms(broyden)= 0.64940E+00
rms(prec ) = 0.76848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
4.5923 2.3529 1.4096 1.4096 0.6879 0.6879 0.7087 0.7087 0.4860 0.5750
0.3595 0.3595 0.3111 0.3111 0.1293 0.2381 0.2285 0.1884 0.1884 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.62980612
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399501.87402970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63683162
PAW double counting = 61982.79114105 -60360.07284343
entropy T*S EENTRO = -0.02164635
eigenvalues EBANDS = -2504.18908231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62540409 eV
energy without entropy = -409.60375774 energy(sigma->0) = -409.61818864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.1648138E+00 (-0.1689996E-02)
number of electron 674.0000015 magnetization 25.2431444
augmentation part 199.9989268 magnetization 19.6095339
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.476401 electrons x Angstroem
Tr[quadrupol] -14400.105793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006640 eV
added-field ion interaction 47.002017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63507E+00 rms(broyden)= 0.63507E+00
rms(prec ) = 0.74453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
4.6059 2.3446 1.4084 1.4084 0.9137 0.6902 0.6902 0.7084 0.7084 0.5855
0.3594 0.3594 0.1293 0.3071 0.3071 0.2212 0.2212 0.2377 0.2285 0.1890
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.64755662
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399503.71124900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46947363
PAW double counting = 61977.70920825 -60354.98486368
entropy T*S EENTRO = -0.02178705
eigenvalues EBANDS = -2513.37297561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79021794 eV
energy without entropy = -409.76843089 energy(sigma->0) = -409.78295559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.1282794E+00 (-0.5677913E-03)
number of electron 674.0000015 magnetization 26.8637020
augmentation part 200.0005598 magnetization 20.9972796
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.522307 electrons x Angstroem
Tr[quadrupol] -14400.294321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007981 eV
added-field ion interaction 57.764627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59775E+00 rms(broyden)= 0.59774E+00
rms(prec ) = 0.68582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
4.5537 2.3319 1.9043 1.3959 1.3959 0.6953 0.6953 0.7164 0.7164 0.5604
0.4008 0.4008 0.3593 0.3593 0.1293 0.2946 0.2946 0.2397 0.2278 0.1888
0.1910 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.40882553
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399502.01018207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55063022
PAW double counting = 61986.91015806 -60364.18675256
entropy T*S EENTRO = -0.02442880
eigenvalues EBANDS = -2525.78460780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66193851 eV
energy without entropy = -409.63750971 energy(sigma->0) = -409.65379558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) : 0.2921740E+00 (-0.5085271E-02)
number of electron 674.0000015 magnetization 31.2979542
augmentation part 200.0118954 magnetization 24.4852989
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.540771 electrons x Angstroem
Tr[quadrupol] -14398.905680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008555 eV
added-field ion interaction 38.831567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56071E+00 rms(broyden)= 0.56070E+00
rms(prec ) = 0.63880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
4.6415 4.7228 2.3235 1.3699 1.3699 0.6997 0.6997 0.7499 0.7499 0.6510
0.6510 0.4999 0.3594 0.3594 0.1293 0.3210 0.3210 0.2469 0.2469 0.2270
0.1887 0.1933 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.47519123
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399496.62871972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83758387
PAW double counting = 62013.54190832 -60390.80291860
entropy T*S EENTRO = -0.02589802
eigenvalues EBANDS = -2512.24133050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36976451 eV
energy without entropy = -409.34386649 energy(sigma->0) = -409.36113184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15566
total energy-change (2. order) : 0.9381121E+00 (-0.2901984E-01)
number of electron 674.0000015 magnetization 34.8092671
augmentation part 200.0500808 magnetization 25.6892352
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.682749 electrons x Angstroem
Tr[quadrupol] -14396.976965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013637 eV
added-field ion interaction 34.767172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50434E+00 rms(broyden)= 0.50433E+00
rms(prec ) = 0.54531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
7.0501 4.9286 2.3866 1.3845 1.3845 0.6944 0.6944 0.7980 0.7980 0.6917
0.6917 0.5429 0.3593 0.3593 0.3590 0.3590 0.1293 0.2987 0.2432 0.2432
0.2274 0.1887 0.1922 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.40571452
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399480.13138396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.93384264
PAW double counting = 62064.91900268 -60442.13151521
entropy T*S EENTRO = -0.01044516
eigenvalues EBANDS = -2524.89128683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43165240 eV
energy without entropy = -408.42120724 energy(sigma->0) = -408.42817068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14642
total energy-change (2. order) : 0.1214187E+00 (-0.1163520E-01)
number of electron 674.0000015 magnetization 28.7447426
augmentation part 200.0301077 magnetization 18.6309025
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.783396 electrons x Angstroem
Tr[quadrupol] -14395.621973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017954 eV
added-field ion interaction 32.880260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57677E+00 rms(broyden)= 0.57676E+00
rms(prec ) = 0.58988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
5.6164 3.1181 2.3125 1.3970 1.3970 1.0222 0.6959 0.6959 0.7988 0.7988
0.6638 0.6638 0.5748 0.3593 0.3593 0.3556 0.3556 0.1293 0.2985 0.2430
0.2430 0.2274 0.1887 0.1923 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.51448531
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399468.46280856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34664457
PAW double counting = 62094.63981579 -60471.75205873
entropy T*S EENTRO = -0.00958970
eigenvalues EBANDS = -2535.06114130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31023370 eV
energy without entropy = -408.30064400 energy(sigma->0) = -408.30703714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15455
total energy-change (2. order) :-0.2136271E+01 (-0.3392620E-01)
number of electron 674.0000015 magnetization 18.2325651
augmentation part 200.0019594 magnetization 10.0962115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.567760 electrons x Angstroem
Tr[quadrupol] -14397.727920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009431 eV
added-field ion interaction 20.441739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56591E+00 rms(broyden)= 0.56590E+00
rms(prec ) = 0.61048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
8.4774 2.3376 2.3376 2.2910 1.4741 1.4741 0.8610 0.8610 0.6935 0.6935
0.6320 0.6320 0.6195 0.3593 0.3593 0.4173 0.3842 0.1293 0.3044 0.2440
0.2440 0.2273 0.2158 0.1887 0.1924 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08448851
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399499.49600754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08318708
PAW double counting = 62024.50974444 -60401.64440879
entropy T*S EENTRO = -0.02030416
eigenvalues EBANDS = -2491.43762332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44650487 eV
energy without entropy = -410.42620071 energy(sigma->0) = -410.43973681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17153
total energy-change (2. order) :-0.2287237E+01 (-0.1403972E+00)
number of electron 674.0000015 magnetization 8.3931736
augmentation part 199.8913439 magnetization 5.1003589
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.152469 electrons x Angstroem
Tr[quadrupol] -14402.687082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000680 eV
added-field ion interaction 3.214962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61715E+00 rms(broyden)= 0.61711E+00
rms(prec ) = 0.63062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
11.1525 2.7161 2.7161 2.2904 1.5109 1.5109 0.9348 0.9348 0.6928 0.6928
0.6639 0.6639 0.5002 0.5002 0.3594 0.3594 0.3742 0.1293 0.3101 0.2922
0.2428 0.2428 0.2275 0.1927 0.1888 0.1705 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86646180
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399573.56662402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01863347
PAW double counting = 61877.08330044 -60254.02115076
entropy T*S EENTRO = -0.00380275
eigenvalues EBANDS = -2400.58497940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73374230 eV
energy without entropy = -412.72993955 energy(sigma->0) = -412.73247471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16679
total energy-change (2. order) :-0.2394292E+01 (-0.6519782E-01)
number of electron 674.0000015 magnetization 4.6329223
augmentation part 199.8285891 magnetization 3.2589459
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.163742 electrons x Angstroem
Tr[quadrupol] -14408.265346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000784 eV
added-field ion interaction -9.803745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56261E+00 rms(broyden)= 0.56259E+00
rms(prec ) = 0.69455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
12.2775 2.7119 2.7119 2.2567 1.5392 1.5392 0.9021 0.9021 0.6926 0.6926
0.6586 0.6586 0.5066 0.5066 0.3593 0.3593 0.3844 0.1293 0.3039 0.3039
0.2983 0.2416 0.2416 0.2271 0.1703 0.1889 0.1917 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.84765013
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399655.82388712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02837950
PAW double counting = 61774.84299896 -60151.51989946
entropy T*S EENTRO = 0.01288303
eigenvalues EBANDS = -2305.99057857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12803461 eV
energy without entropy = -415.14091764 energy(sigma->0) = -415.13232895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14122
total energy-change (2. order) :-0.5169264E-02 (-0.8764972E-02)
number of electron 674.0000015 magnetization 4.3062453
augmentation part 199.8250075 magnetization 3.6572487
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.373388 electrons x Angstroem
Tr[quadrupol] -14410.255549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction -13.443527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45958E+00 rms(broyden)= 0.45958E+00
rms(prec ) = 0.54825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
12.9275 2.7121 2.7121 2.2142 1.5565 1.5565 0.6950 0.6950 0.7658 0.7658
0.7255 0.7255 0.6836 0.4946 0.4946 0.4866 0.3593 0.3593 0.3752 0.1293
0.3069 0.2912 0.2427 0.2427 0.2273 0.1887 0.1924 0.1705 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20457413
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399678.50668246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93241276
PAW double counting = 61762.75774133 -60139.62619744
entropy T*S EENTRO = 0.00650996
eigenvalues EBANDS = -2279.37598106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13320388 eV
energy without entropy = -415.13971383 energy(sigma->0) = -415.13537386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.3438505E+00 (-0.2477292E-02)
number of electron 674.0000015 magnetization 4.4876876
augmentation part 199.8496210 magnetization 3.9827415
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.422548 electrons x Angstroem
Tr[quadrupol] -14410.405978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005223 eV
added-field ion interaction -10.170583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38641E+00 rms(broyden)= 0.38641E+00
rms(prec ) = 0.44712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
14.0271 2.8260 2.8260 2.1209 1.5912 1.5912 1.0112 1.0112 0.8159 0.8159
0.6946 0.6946 0.6094 0.6094 0.5108 0.5108 0.3593 0.3593 0.1293 0.3464
0.3464 0.3012 0.2272 0.2519 0.2411 0.2411 0.1923 0.1887 0.1704 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.47637340
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399673.76534004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47150349
PAW double counting = 61791.36369936 -60168.59899942
entropy T*S EENTRO = 0.00755062
eigenvalues EBANDS = -2286.90626070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47705439 eV
energy without entropy = -415.48460501 energy(sigma->0) = -415.47957126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12724
total energy-change (2. order) :-0.4337675E+00 (-0.4625145E-02)
number of electron 674.0000015 magnetization 3.1938619
augmentation part 199.9030039 magnetization 2.6730646
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.420836 electrons x Angstroem
Tr[quadrupol] -14410.278280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005181 eV
added-field ion interaction -10.129367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37802E+00 rms(broyden)= 0.37801E+00
rms(prec ) = 0.45012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
16.4148 2.8077 2.8077 1.7918 1.7689 1.7689 1.1567 1.1567 0.9399 0.9399
0.6938 0.6938 0.6113 0.6113 0.5104 0.5104 0.3593 0.3593 0.3739 0.3739
0.1293 0.3071 0.2868 0.2419 0.2419 0.2273 0.1704 0.1925 0.1887 0.1847
0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51763122
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399661.98836348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91513443
PAW double counting = 61841.08885645 -60218.91247594
entropy T*S EENTRO = 0.00401896
eigenvalues EBANDS = -2298.01004246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91082189 eV
energy without entropy = -415.91484085 energy(sigma->0) = -415.91216155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13218
total energy-change (2. order) :-0.2722289E+00 (-0.5472779E-02)
number of electron 674.0000015 magnetization 1.5985789
augmentation part 199.9615216 magnetization 1.3371979
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.436815 electrons x Angstroem
Tr[quadrupol] -14410.227024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005582 eV
added-field ion interaction -24.850265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37203E+00 rms(broyden)= 0.37202E+00
rms(prec ) = 0.48112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
18.6610 2.6544 2.6544 2.0664 2.0664 1.4519 1.2059 1.2059 1.0208 1.0208
0.6934 0.6934 0.6253 0.6253 0.5023 0.4610 0.4610 0.3593 0.3593 0.3963
0.3450 0.1293 0.3026 0.2727 0.2421 0.2421 0.2273 0.1924 0.1887 0.1851
0.1704 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.79633306
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399656.90254350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50178808
PAW double counting = 61876.59798440 -60255.02560595
entropy T*S EENTRO = 0.00590053
eigenvalues EBANDS = -2287.63132630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18305078 eV
energy without entropy = -416.18895131 energy(sigma->0) = -416.18501763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12157
total energy-change (2. order) :-0.1962293E-01 (-0.2813239E-02)
number of electron 674.0000015 magnetization 0.9513442
augmentation part 200.0069839 magnetization 1.0018666
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.467948 electrons x Angstroem
Tr[quadrupol] -14410.105602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006406 eV
added-field ion interaction -33.602287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31529E+00 rms(broyden)= 0.31529E+00
rms(prec ) = 0.41284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
20.6789 2.5590 2.5590 2.2654 2.2654 1.4353 1.2860 1.2860 1.1058 1.1058
0.6937 0.6937 0.6863 0.6863 0.6232 0.4590 0.4590 0.3593 0.3593 0.4279
0.3759 0.1293 0.3087 0.2974 0.2273 0.2502 0.2410 0.2410 0.1924 0.1887
0.1852 0.1704 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.04348656
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399651.37734803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31038715
PAW double counting = 61882.12647965 -60260.88397101
entropy T*S EENTRO = 0.00464624
eigenvalues EBANDS = -2283.90077318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20267372 eV
energy without entropy = -416.20731996 energy(sigma->0) = -416.20422246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.1860355E+00 (-0.1915656E-02)
number of electron 674.0000015 magnetization 1.1948088
augmentation part 200.0448841 magnetization 1.3300163
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.487643 electrons x Angstroem
Tr[quadrupol] -14410.117887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006957 eV
added-field ion interaction -23.376962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21233E+00 rms(broyden)= 0.21233E+00
rms(prec ) = 0.26113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
21.0128 2.5515 2.5515 2.2951 2.2951 1.4888 1.3645 1.3645 1.1038 1.1038
0.6939 0.6939 0.7059 0.7059 0.6063 0.4557 0.4557 0.4523 0.3593 0.3593
0.3542 0.3542 0.1293 0.3133 0.2866 0.2273 0.2415 0.2415 0.2412 0.1924
0.1887 0.1853 0.1704 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.26826083
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399632.21261363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92788617
PAW double counting = 61881.65121988 -60260.59435597
entropy T*S EENTRO = 0.00417989
eigenvalues EBANDS = -2312.90770527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38870920 eV
energy without entropy = -416.39288909 energy(sigma->0) = -416.39010250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.3389791E+00 (-0.6869566E-03)
number of electron 674.0000015 magnetization 1.1768637
augmentation part 200.0597619 magnetization 1.2371927
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.451271 electrons x Angstroem
Tr[quadrupol] -14409.769253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005958 eV
added-field ion interaction -16.247640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17614E+00 rms(broyden)= 0.17614E+00
rms(prec ) = 0.21609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
21.1923 2.5223 2.5223 2.3111 2.3111 1.5400 1.3854 1.3854 1.1061 1.1061
0.6942 0.6942 0.7204 0.7204 0.5664 0.4590 0.4590 0.3593 0.3593 0.4093
0.3962 0.3962 0.1293 0.3316 0.2992 0.2833 0.2434 0.2434 0.2273 0.2334
0.1924 0.1887 0.1853 0.1704 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.39858214
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399615.85297729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51513962
PAW double counting = 61885.64125849 -60264.61819903
entropy T*S EENTRO = 0.00372081
eigenvalues EBANDS = -2336.28963199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72768833 eV
energy without entropy = -416.73140914 energy(sigma->0) = -416.72892860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) :-0.9975716E-01 (-0.2749328E-03)
number of electron 674.0000015 magnetization 1.0151573
augmentation part 200.0684402 magnetization 1.0698490
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.422263 electrons x Angstroem
Tr[quadrupol] -14409.020925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005216 eV
added-field ion interaction -24.022395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17223E+00 rms(broyden)= 0.17223E+00
rms(prec ) = 0.21454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
21.5266 2.4820 2.4820 2.3402 2.3402 1.7302 1.3556 1.3556 1.1252 1.1252
0.6942 0.6942 0.7647 0.7647 0.5891 0.5891 0.5455 0.4594 0.4594 0.3593
0.3593 0.3940 0.3644 0.1293 0.3089 0.2914 0.2273 0.2466 0.2406 0.2406
0.1924 0.1856 0.1886 0.1890 0.1704 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.62456811
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399606.82239821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38362839
PAW double counting = 61884.96529055 -60263.93262159
entropy T*S EENTRO = 0.00301641
eigenvalues EBANDS = -2337.52334806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82744549 eV
energy without entropy = -416.83046191 energy(sigma->0) = -416.82845097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.4904984E-01 (-0.4514261E-03)
number of electron 674.0000015 magnetization 0.9536614
augmentation part 200.0826632 magnetization 1.0132665
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.374769 electrons x Angstroem
Tr[quadrupol] -14408.269326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004109 eV
added-field ion interaction -24.674992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16679E+00 rms(broyden)= 0.16679E+00
rms(prec ) = 0.21113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
22.0198 2.4813 2.4813 2.5975 2.5975 2.1079 1.2696 1.2696 1.0887 1.0887
1.0342 1.0342 0.6936 0.6936 0.6525 0.6525 0.5675 0.4642 0.4642 0.3593
0.3593 0.4283 0.3742 0.1293 0.3184 0.3060 0.2849 0.2273 0.2425 0.2425
0.2386 0.1924 0.1887 0.1853 0.1661 0.1706 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.97307897
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399589.43737596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27730972
PAW double counting = 61880.43835695 -60259.35918306
entropy T*S EENTRO = 0.00345938
eigenvalues EBANDS = -2354.24656025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87649533 eV
energy without entropy = -416.87995471 energy(sigma->0) = -416.87764846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12595
total energy-change (2. order) :-0.9025917E-01 (-0.1177130E-02)
number of electron 674.0000015 magnetization 1.3948142
augmentation part 200.1188576 magnetization 1.4188432
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.288635 electrons x Angstroem
Tr[quadrupol] -14406.927903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002437 eV
added-field ion interaction -19.003913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12418E+00 rms(broyden)= 0.12418E+00
rms(prec ) = 0.15552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
21.8338 2.8019 2.8019 2.4839 2.4839 2.2012 1.3725 1.3725 1.0758 1.0758
1.0861 1.0861 0.6937 0.6937 0.6720 0.6720 0.5353 0.5353 0.4591 0.4591
0.3593 0.3593 0.3748 0.3748 0.1293 0.3162 0.2975 0.2773 0.2273 0.2429
0.2429 0.2366 0.1924 0.1887 0.1853 0.1661 0.1704 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.64582963
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399552.30518049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05391543
PAW double counting = 61881.57890171 -60260.51790842
entropy T*S EENTRO = 0.00270448
eigenvalues EBANDS = -2396.89943575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96675450 eV
energy without entropy = -416.96945898 energy(sigma->0) = -416.96765599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.1664175E+00 (-0.8841323E-03)
number of electron 674.0000015 magnetization 1.7024272
augmentation part 200.1386465 magnetization 1.5855087
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.196618 electrons x Angstroem
Tr[quadrupol] -14405.632480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001131 eV
added-field ion interaction -11.772178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90277E-01 rms(broyden)= 0.90275E-01
rms(prec ) = 0.11190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
21.6396 3.0773 3.0773 2.4824 2.4824 2.1757 1.4018 1.4018 1.2530 1.2530
1.1141 1.1141 0.6938 0.6938 0.6701 0.6701 0.6364 0.6364 0.4629 0.4629
0.3593 0.3593 0.4299 0.3696 0.1293 0.3436 0.3069 0.2947 0.2727 0.2273
0.2426 0.2426 0.2371 0.1924 0.1887 0.1853 0.1704 0.1660 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.87887055
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399519.15113134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79749221
PAW double counting = 61894.67984521 -60273.67589074
entropy T*S EENTRO = 0.00264419
eigenvalues EBANDS = -2437.13942100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13317202 eV
energy without entropy = -417.13581621 energy(sigma->0) = -417.13405342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13021
total energy-change (2. order) :-0.1650301E+00 (-0.1367664E-02)
number of electron 674.0000015 magnetization 1.2061030
augmentation part 200.1625939 magnetization 0.9537532
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.066642 electrons x Angstroem
Tr[quadrupol] -14403.766208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -3.393580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75830E-01 rms(broyden)= 0.75826E-01
rms(prec ) = 0.92620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
21.8348 3.7304 2.8518 2.4996 2.4996 2.2176 2.2176 1.2625 1.1440 1.1440
1.1895 1.1895 0.6937 0.6937 0.6712 0.6712 0.6922 0.6922 0.4634 0.4634
0.3593 0.3593 0.4403 0.4063 0.3644 0.1293 0.3213 0.3054 0.2884 0.2625
0.2273 0.2429 0.2429 0.2365 0.1924 0.1887 0.1853 0.1704 0.1660 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25846940
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399473.58136183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52456762
PAW double counting = 61914.90897517 -60293.99047775
entropy T*S EENTRO = 0.00219496
eigenvalues EBANDS = -2490.89498863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29820214 eV
energy without entropy = -417.30039710 energy(sigma->0) = -417.29893379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12463
total energy-change (2. order) :-0.6447747E-01 (-0.1069587E-02)
number of electron 674.0000015 magnetization 0.4985869
augmentation part 200.1886272 magnetization 0.2929416
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.028186 electrons x Angstroem
Tr[quadrupol] -14402.179811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.098920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53222E-01 rms(broyden)= 0.53218E-01
rms(prec ) = 0.66837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
22.2804 5.3756 2.5165 2.5165 2.5695 2.3945 2.3945 1.3192 1.2025 1.2025
1.1227 1.1227 0.6937 0.6937 0.7691 0.7691 0.6731 0.6731 0.5124 0.5124
0.4614 0.4614 0.3593 0.3593 0.3642 0.3642 0.1293 0.3144 0.2990 0.2829
0.2273 0.2507 0.2426 0.2426 0.2363 0.1924 0.1887 0.1853 0.1704 0.1660
0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75107640
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399434.49860307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35396442
PAW double counting = 61927.58440910 -60306.76181417
entropy T*S EENTRO = 0.00210764
eigenvalues EBANDS = -2534.26823884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36267961 eV
energy without entropy = -417.36478725 energy(sigma->0) = -417.36338216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.6864884E-01 (-0.5682554E-03)
number of electron 674.0000015 magnetization 0.1606073
augmentation part 200.2034906 magnetization 0.0879952
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.065099 electrons x Angstroem
Tr[quadrupol] -14401.322991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction 2.149594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43415E-01 rms(broyden)= 0.43414E-01
rms(prec ) = 0.53353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
22.4505 6.3125 2.5200 2.5200 2.6329 2.3899 2.3899 1.3486 1.2612 1.2612
1.0656 1.0656 0.9216 0.6937 0.6937 0.7202 0.6750 0.6750 0.5305 0.5305
0.4584 0.4584 0.3593 0.3593 0.4061 0.3605 0.3605 0.1293 0.3079 0.2954
0.2766 0.2273 0.2426 0.2426 0.2441 0.2363 0.1924 0.1887 0.1853 0.1704
0.1660 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80165004
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399414.20208031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22875663
PAW double counting = 61931.98697773 -60311.23116678
entropy T*S EENTRO = 0.00170148
eigenvalues EBANDS = -2555.49158616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43132846 eV
energy without entropy = -417.43302994 energy(sigma->0) = -417.43189562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.3638053E-01 (-0.3337851E-03)
number of electron 674.0000015 magnetization 0.0627890
augmentation part 200.2097367 magnetization 0.0633869
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.089446 electrons x Angstroem
Tr[quadrupol] -14400.655123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 2.686689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34184E-01 rms(broyden)= 0.34183E-01
rms(prec ) = 0.37360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
22.5626 7.2270 2.5206 2.5206 2.6940 2.4050 2.4050 1.3175 1.3175 1.2203
1.2203 1.0380 1.0380 0.6937 0.6937 0.7577 0.7577 0.6382 0.6382 0.5542
0.5542 0.4623 0.4623 0.3593 0.3593 0.3744 0.3744 0.1293 0.3185 0.3128
0.2941 0.2749 0.2273 0.2425 0.2425 0.2426 0.2358 0.1924 0.1887 0.1853
0.1704 0.1660 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33863462
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399400.19490117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16742074
PAW double counting = 61937.18957864 -60316.48407776
entropy T*S EENTRO = 0.00164170
eigenvalues EBANDS = -2569.96042468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46770899 eV
energy without entropy = -417.46935069 energy(sigma->0) = -417.46825622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11587
total energy-change (2. order) :-0.6989531E-01 (-0.4238624E-03)
number of electron 674.0000015 magnetization -0.2209280
augmentation part 200.2077843 magnetization -0.1937578
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.112755 electrons x Angstroem
Tr[quadrupol] -14399.978256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction 3.386804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30136E-01 rms(broyden)= 0.30135E-01
rms(prec ) = 0.31884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
22.8808 8.1787 2.5186 2.5186 2.6067 2.6067 2.5164 1.3146 1.3146 1.3699
1.3699 1.0768 1.0768 0.8910 0.8910 0.6937 0.6937 0.6577 0.6577 0.5816
0.5816 0.4630 0.4630 0.4595 0.3593 0.3593 0.3670 0.3670 0.1293 0.3193
0.3092 0.2918 0.2734 0.2273 0.2430 0.2430 0.2411 0.2361 0.1924 0.1887
0.1853 0.1704 0.1660 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03861216
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399387.56134204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09446987
PAW double counting = 61942.69414150 -60322.01727347
entropy T*S EENTRO = 0.00139004
eigenvalues EBANDS = -2583.26202127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53760430 eV
energy without entropy = -417.53899433 energy(sigma->0) = -417.53806764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11834
total energy-change (2. order) :-0.7269855E-01 (-0.4813760E-03)
number of electron 674.0000015 magnetization -0.2253896
augmentation part 200.2027484 magnetization -0.1296705
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.109406 electrons x Angstroem
Tr[quadrupol] -14399.656267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 3.612635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28549E-01 rms(broyden)= 0.28548E-01
rms(prec ) = 0.30717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
23.1872 7.3968 2.4968 2.4968 2.5775 2.5775 1.5440 1.5440 1.3058 0.9311
0.9311 0.8698 0.8109 0.8109 0.6734 0.6734 0.5360 0.5360 0.4322 0.4322
0.4512 0.3757 0.3757 0.3449 0.3449 0.1487 0.3129 0.3078 0.2930 0.1669
0.1691 0.1691 0.1861 0.1935 0.1922 0.2729 0.2476 0.2314 0.2411 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26446490
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399382.22514063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02919039
PAW double counting = 61939.30951454 -60318.62229885
entropy T*S EENTRO = 0.00149664
eigenvalues EBANDS = -2588.84194875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61030285 eV
energy without entropy = -417.61179950 energy(sigma->0) = -417.61080173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.8761672E-02 (-0.1814945E-03)
number of electron 674.0000015 magnetization -0.0079294
augmentation part 200.1909684 magnetization 0.0901300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.074492 electrons x Angstroem
Tr[quadrupol] -14400.122749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 2.682005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21557E-01 rms(broyden)= 0.21555E-01
rms(prec ) = 0.23852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
22.6883 8.5127 2.4895 2.4895 2.7020 2.0336 1.9438 1.4573 1.4573 0.9143
0.9143 0.9288 0.9288 0.8127 0.7162 0.7162 0.5692 0.5692 0.4545 0.4545
0.4309 0.4222 0.4038 0.3438 0.3438 0.1412 0.3410 0.3185 0.1669 0.1686
0.1686 0.1862 0.1922 0.1922 0.3027 0.2905 0.2722 0.2476 0.2315 0.2408
0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33402249
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399394.23079885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05982365
PAW double counting = 61928.26457187 -60307.48771913
entropy T*S EENTRO = 0.00169204
eigenvalues EBANDS = -2576.03507551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61906453 eV
energy without entropy = -417.62075657 energy(sigma->0) = -417.61962854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.3507891E-01 (-0.1101395E-03)
number of electron 674.0000015 magnetization 0.0885992
augmentation part 200.1843285 magnetization 0.1281211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.074166 electrons x Angstroem
Tr[quadrupol] -14399.971382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 2.670284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13332E-01 rms(broyden)= 0.13331E-01
rms(prec ) = 0.14348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
22.4051 9.2534 2.5122 2.5122 2.7404 2.1871 2.1871 1.4661 1.4661 0.9229
0.9229 1.0600 1.0600 0.7325 0.7325 0.7566 0.5488 0.5488 0.5070 0.5070
0.4277 0.4277 0.4059 0.3566 0.3566 0.3418 0.3212 0.3067 0.1602 0.1663
0.1663 0.1690 0.1861 0.1921 0.1921 0.2909 0.2645 0.2310 0.2525 0.2384
0.2420 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32230241
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399392.56042457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03742717
PAW double counting = 61928.21881110 -60307.41136906
entropy T*S EENTRO = 0.00153122
eigenvalues EBANDS = -2577.73684062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65414343 eV
energy without entropy = -417.65567466 energy(sigma->0) = -417.65465384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11091
total energy-change (2. order) :-0.2386629E-01 (-0.8401952E-04)
number of electron 674.0000015 magnetization 0.0213328
augmentation part 200.1794728 magnetization 0.0283157
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.066660 electrons x Angstroem
Tr[quadrupol] -14399.935465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 2.598928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12728E-01 rms(broyden)= 0.12728E-01
rms(prec ) = 0.17119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
22.4683 9.6920 2.4846 2.4846 2.7512 2.3596 2.3596 1.5020 1.5020 1.2309
0.9296 0.9296 0.9214 0.7264 0.7264 0.7384 0.7084 0.4644 0.4644 0.5083
0.5083 0.4840 0.4840 0.3703 0.3589 0.3589 0.1672 0.1672 0.1653 0.1691
0.1866 0.1923 0.1905 0.3176 0.3040 0.3040 0.2934 0.2753 0.2310 0.2588
0.2514 0.2385 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25097787
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399392.70502545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02196517
PAW double counting = 61927.35086169 -60306.52019380
entropy T*S EENTRO = 0.00148909
eigenvalues EBANDS = -2577.55250321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67800973 eV
energy without entropy = -417.67949882 energy(sigma->0) = -417.67850609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.2656209E-01 (-0.3613457E-04)
number of electron 674.0000015 magnetization -0.0638935
augmentation part 200.1805569 magnetization -0.0503416
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.057011 electrons x Angstroem
Tr[quadrupol] -14399.950014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.222730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13917E-01 rms(broyden)= 0.13917E-01
rms(prec ) = 0.20160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
22.4864 10.2328 2.4653 2.4653 2.7580 2.4957 2.4957 1.5029 1.5029 1.2762
0.9268 0.9268 0.9035 0.9035 0.7894 0.6292 0.6292 0.5999 0.5999 0.5469
0.5469 0.4232 0.4232 0.4443 0.3756 0.1673 0.1673 0.1657 0.1690 0.1863
0.1926 0.1926 0.3533 0.3533 0.3120 0.3087 0.3087 0.2918 0.2729 0.2309
0.2377 0.2418 0.2506 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87481501
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399393.07734678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99235502
PAW double counting = 61925.39323802 -60304.55934135
entropy T*S EENTRO = 0.00149269
eigenvalues EBANDS = -2576.80420335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70457181 eV
energy without entropy = -417.70606451 energy(sigma->0) = -417.70506938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.3808033E-01 (-0.3711910E-04)
number of electron 674.0000015 magnetization -0.1210864
augmentation part 200.1824718 magnetization -0.0951170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.048450 electrons x Angstroem
Tr[quadrupol] -14399.967825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 2.033523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13659E-01 rms(broyden)= 0.13659E-01
rms(prec ) = 0.19283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
19.4341 7.9662 2.4623 2.4623 2.5113 2.2181 2.2181 1.2353 1.1512 1.1512
0.8876 0.8876 1.0575 0.7878 0.6845 0.6845 0.6329 0.5034 0.5034 0.4783
0.4783 0.0901 0.4183 0.3726 0.3558 0.1660 0.1691 0.1864 0.1864 0.1989
0.2067 0.3162 0.3099 0.2936 0.2891 0.2723 0.2520 0.2377 0.2455 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68563443
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399393.30119177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94977575
PAW double counting = 61923.92451604 -60303.09602087
entropy T*S EENTRO = 0.00154128
eigenvalues EBANDS = -2576.38132591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74265214 eV
energy without entropy = -417.74419343 energy(sigma->0) = -417.74316591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) :-0.2274483E-01 (-0.2211076E-04)
number of electron 674.0000015 magnetization -0.1140247
augmentation part 200.1844268 magnetization -0.0729804
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.048533 electrons x Angstroem
Tr[quadrupol] -14400.037455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 3.485056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82981E-02 rms(broyden)= 0.82974E-02
rms(prec ) = 0.87384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
19.3482 8.8288 2.4562 2.4562 2.5075 2.2589 2.2589 1.4358 1.2893 1.2893
0.8789 0.8789 1.0208 0.7874 0.6722 0.6722 0.6319 0.5219 0.5219 0.0763
0.4586 0.4586 0.4333 0.4333 0.3709 0.3530 0.1660 0.1690 0.1823 0.1865
0.1956 0.2048 0.3194 0.3018 0.2933 0.2891 0.2717 0.2495 0.2355 0.2420
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13716701
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399393.61957352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92373836
PAW double counting = 61925.37305229 -60304.57113424
entropy T*S EENTRO = 0.00167552
eigenvalues EBANDS = -2577.48474130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76539697 eV
energy without entropy = -417.76707249 energy(sigma->0) = -417.76595548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.1743393E-01 (-0.1694791E-04)
number of electron 674.0000015 magnetization -0.0649611
augmentation part 200.1837870 magnetization -0.0288250
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.041322 electrons x Angstroem
Tr[quadrupol] -14400.071866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.460379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68681E-02 rms(broyden)= 0.68679E-02
rms(prec ) = 0.75350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
19.3149 9.4042 2.4656 2.4656 2.6639 2.3380 2.3380 1.6562 1.2860 1.2860
0.8613 0.8613 0.8547 0.8547 0.7938 0.6965 0.6965 0.5592 0.5592 0.5419
0.4900 0.4900 0.0778 0.4226 0.3703 0.3581 0.3294 0.3195 0.1660 0.1690
0.1852 0.1855 0.1997 0.1960 0.3023 0.2932 0.2725 0.2725 0.2499 0.2418
0.2418 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11250931
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399394.50830185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90930152
PAW double counting = 61925.33786335 -60304.53778571
entropy T*S EENTRO = 0.00159568
eigenvalues EBANDS = -2576.57243212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78283091 eV
energy without entropy = -417.78442659 energy(sigma->0) = -417.78336280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.8340061E-02 (-0.1616315E-04)
number of electron 674.0000015 magnetization 0.0049285
augmentation part 200.1834118 magnetization 0.0267186
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.030446 electrons x Angstroem
Tr[quadrupol] -14400.122563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.367935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51327E-02 rms(broyden)= 0.51324E-02
rms(prec ) = 0.63367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
18.8224 10.4475 2.4309 2.4309 2.8768 2.4279 2.4279 1.7422 1.2500 1.2500
1.1320 1.1320 0.8934 0.8934 0.7962 0.6854 0.6854 0.5603 0.5603 0.5024
0.5024 0.5284 0.5284 0.0791 0.4035 0.3708 0.3604 0.1660 0.1690 0.1852
0.1855 0.1957 0.2003 0.3198 0.3180 0.2928 0.2963 0.2726 0.2688 0.2499
0.2361 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02008781
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399396.45783973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90458403
PAW double counting = 61924.09542426 -60303.28929410
entropy T*S EENTRO = 0.00163206
eigenvalues EBANDS = -2573.54018421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79117097 eV
energy without entropy = -417.79280302 energy(sigma->0) = -417.79171499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9658
total energy-change (2. order) :-0.2606914E-02 (-0.9634559E-05)
number of electron 674.0000015 magnetization 0.0289652
augmentation part 200.1825090 magnetization 0.0336189
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.023117 electrons x Angstroem
Tr[quadrupol] -14400.127528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.970268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38063E-02 rms(broyden)= 0.38061E-02
rms(prec ) = 0.51450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
18.5781 11.2430 2.9889 2.4124 2.4124 2.4720 2.4720 1.8075 1.2894 1.2894
1.1596 1.1596 0.9160 0.9160 0.8142 0.6897 0.6897 0.6151 0.6151 0.5451
0.5451 0.4899 0.4899 0.0753 0.4103 0.3717 0.3612 0.3430 0.1661 0.1690
0.1837 0.1869 0.1950 0.2000 0.3170 0.3082 0.2954 0.2933 0.2723 0.2689
0.2358 0.2497 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62243167
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399397.88344792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90498869
PAW double counting = 61923.81030565 -60302.99979484
entropy T*S EENTRO = 0.00161124
eigenvalues EBANDS = -2570.72429128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79377788 eV
energy without entropy = -417.79538912 energy(sigma->0) = -417.79431496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8002
total energy-change (2. order) :-0.8014631E-03 (-0.3593408E-05)
number of electron 674.0000015 magnetization 0.0114871
augmentation part 200.1819568 magnetization 0.0090312
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.020849 electrons x Angstroem
Tr[quadrupol] -14400.160204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.626246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24867E-02 rms(broyden)= 0.24864E-02
rms(prec ) = 0.25756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
11.4672 11.4672 2.8182 2.8182 2.0378 2.0378 1.7978 1.4572 1.4572 0.8822
0.8822 1.0104 1.0104 0.7692 0.7097 0.6613 0.6613 0.0580 0.5591 0.4973
0.4973 0.4089 0.4089 0.3825 0.3558 0.1659 0.1687 0.1804 0.1868 0.2010
0.3152 0.3082 0.3018 0.2909 0.2727 0.2674 0.2506 0.2430 0.2345 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27841312
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399398.90529770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90575399
PAW double counting = 61923.90987635 -60303.09776861
entropy T*S EENTRO = 0.00159791
eigenvalues EBANDS = -2569.36157332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79457935 eV
energy without entropy = -417.79617726 energy(sigma->0) = -417.79511198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7077
total energy-change (2. order) :-0.6456682E-03 (-0.1918496E-05)
number of electron 674.0000015 magnetization 0.0082866
augmentation part 200.1822805 magnetization 0.0078225
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.019432 electrons x Angstroem
Tr[quadrupol] -14400.189755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.525691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16332E-02 rms(broyden)= 0.16329E-02
rms(prec ) = 0.19061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
11.6527 11.6527 3.3003 2.5708 1.9677 1.9677 1.8339 1.5745 1.5745 1.1390
1.1390 0.9242 0.9242 0.7790 0.7343 0.6351 0.6351 0.5988 0.0600 0.5315
0.4617 0.4617 0.4039 0.4039 0.3728 0.3555 0.1659 0.1687 0.1811 0.1868
0.2011 0.3152 0.3014 0.2913 0.2913 0.2728 0.2674 0.2504 0.2430 0.2345
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17785940
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399399.44373300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90496398
PAW double counting = 61923.66821672 -60302.85547307
entropy T*S EENTRO = 0.00160881
eigenvalues EBANDS = -2568.72308677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79522501 eV
energy without entropy = -417.79683382 energy(sigma->0) = -417.79576128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6921
total energy-change (2. order) :-0.5205542E-03 (-0.1336934E-05)
number of electron 674.0000015 magnetization 0.0156063
augmentation part 200.1825396 magnetization 0.0149646
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.017935 electrons x Angstroem
Tr[quadrupol] -14400.213098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.485191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10517E-02 rms(broyden)= 0.10514E-02
rms(prec ) = 0.11855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
11.7372 11.7372 3.4375 1.9615 1.9615 2.3720 2.0550 1.8362 1.8362 1.1656
1.1656 0.9245 0.9245 0.8066 0.7042 0.6993 0.6350 0.6350 0.5586 0.0639
0.4857 0.4857 0.4097 0.4097 0.3773 0.3547 0.3359 0.1659 0.1687 0.1820
0.1869 0.2010 0.3155 0.3019 0.2926 0.2765 0.2674 0.2727 0.2510 0.2432
0.2348 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13736104
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399399.89196226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90494842
PAW double counting = 61923.64692784 -60302.83391659
entropy T*S EENTRO = 0.00161661
eigenvalues EBANDS = -2568.23513953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79574557 eV
energy without entropy = -417.79736218 energy(sigma->0) = -417.79628444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.3230857E-03 (-0.8389622E-06)
number of electron 674.0000015 magnetization 0.0068132
augmentation part 200.1823692 magnetization 0.0043165
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.016965 electrons x Angstroem
Tr[quadrupol] -14400.227749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.509590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10042E-02 rms(broyden)= 0.10038E-02
rms(prec ) = 0.12002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
11.9485 11.9485 3.6930 2.0188 2.0188 2.3799 2.3799 1.8052 1.8052 1.1609
1.1609 0.9499 0.9499 0.8909 0.7252 0.7252 0.6250 0.6250 0.0619 0.5089
0.5089 0.5130 0.5130 0.4129 0.4129 0.3730 0.3561 0.1659 0.1687 0.1824
0.1869 0.1992 0.3149 0.3099 0.2929 0.3020 0.2723 0.2693 0.2562 0.2509
0.2352 0.2372 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16176139
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399400.19627810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90565317
PAW double counting = 61923.84806988 -60303.03476622
entropy T*S EENTRO = 0.00161152
eigenvalues EBANDS = -2567.95653920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79606865 eV
energy without entropy = -417.79768017 energy(sigma->0) = -417.79660583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5617
total energy-change (2. order) :-0.3058434E-03 (-0.5191361E-06)
number of electron 674.0000015 magnetization -0.0100202
augmentation part 200.1823016 magnetization -0.0108532
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.015583 electrons x Angstroem
Tr[quadrupol] -14400.252253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.561037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10263E-02 rms(broyden)= 0.10260E-02
rms(prec ) = 0.14010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
12.4420 12.4420 3.9824 2.4373 2.4373 1.8533 1.8533 1.7302 1.7302 1.5088
0.9603 0.9603 1.0158 1.0158 0.7574 0.7574 0.6646 0.6646 0.5958 0.5871
0.0603 0.4890 0.4890 0.4115 0.4115 0.3830 0.3681 0.3536 0.1659 0.1687
0.1822 0.1869 0.1991 0.3155 0.3026 0.2937 0.2802 0.2726 0.2624 0.2339
0.2369 0.2509 0.2490 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21320920
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399400.59920948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90601146
PAW double counting = 61923.95784052 -60303.14517843
entropy T*S EENTRO = 0.00161357
eigenvalues EBANDS = -2567.60508025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79637450 eV
energy without entropy = -417.79798807 energy(sigma->0) = -417.79691235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6102
total energy-change (2. order) :-0.2529057E-03 (-0.3330793E-06)
number of electron 674.0000015 magnetization -0.0099868
augmentation part 200.1823538 magnetization -0.0074181
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.014305 electrons x Angstroem
Tr[quadrupol] -14400.275409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.557708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10150E-02 rms(broyden)= 0.10147E-02
rms(prec ) = 0.12869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
10.7091 10.7091 4.1686 2.3592 2.2699 2.2699 1.6339 1.5798 1.1444 1.1444
0.8506 0.8506 0.7666 0.6701 0.6701 0.7145 0.7145 0.0452 0.5911 0.5911
0.5000 0.4318 0.4318 0.3780 0.3687 0.3534 0.1658 0.1685 0.1842 0.1976
0.3162 0.3035 0.2895 0.2775 0.2692 0.2670 0.2320 0.2357 0.2446 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20988225
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.00023755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90605804
PAW double counting = 61924.00531649 -60303.19396382
entropy T*S EENTRO = 0.00160954
eigenvalues EBANDS = -2567.19971126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79662740 eV
energy without entropy = -417.79823694 energy(sigma->0) = -417.79716391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) :-0.1185554E-03 (-0.1362314E-06)
number of electron 674.0000015 magnetization -0.0015409
augmentation part 200.1823242 magnetization 0.0010020
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013785 electrons x Angstroem
Tr[quadrupol] -14400.286399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.578557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70527E-03 rms(broyden)= 0.70483E-03
rms(prec ) = 0.84894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
11.0410 11.0410 4.2471 2.4553 2.2525 2.2525 1.6160 1.6160 1.2412 1.2412
0.8395 0.8395 0.0381 0.7690 0.7131 0.7131 0.6298 0.6298 0.5970 0.5970
0.6152 0.4263 0.4263 0.4309 0.3761 0.3631 0.1658 0.1684 0.1842 0.1928
0.3424 0.3162 0.3034 0.2880 0.2725 0.2673 0.2673 0.2304 0.2358 0.2447
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23073163
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.20023957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90636337
PAW double counting = 61924.02021350 -60303.20901294
entropy T*S EENTRO = 0.00161472
eigenvalues EBANDS = -2567.02083558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79674596 eV
energy without entropy = -417.79836068 energy(sigma->0) = -417.79728420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3884
total energy-change (2. order) :-0.6968680E-04 (-0.1068745E-06)
number of electron 674.0000015 magnetization 0.0002167
augmentation part 200.1821890 magnetization 0.0008735
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.013587 electrons x Angstroem
Tr[quadrupol] -14400.292606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.610785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32468E-03 rms(broyden)= 0.32375E-03
rms(prec ) = 0.44730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
10.9243 10.9243 4.5347 2.3215 2.3215 2.1627 1.6959 1.6959 1.5732 1.2616
0.8468 0.8468 0.7603 0.7603 0.7729 0.6677 0.6677 0.5940 0.5940 0.6224
0.0381 0.4912 0.4309 0.4309 0.3925 0.3727 0.3616 0.1658 0.1684 0.1841
0.1929 0.3264 0.3166 0.3027 0.2880 0.2726 0.2666 0.2666 0.2307 0.2359
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26295958
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.33104481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90693919
PAW double counting = 61924.12349292 -60303.31221532
entropy T*S EENTRO = 0.00161413
eigenvalues EBANDS = -2566.92298026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79681564 eV
energy without entropy = -417.79842978 energy(sigma->0) = -417.79735369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3754
total energy-change (2. order) :-0.8347777E-04 (-0.9761399E-07)
number of electron 674.0000015 magnetization -0.0006729
augmentation part 200.1821174 magnetization -0.0003716
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.013154 electrons x Angstroem
Tr[quadrupol] -14400.304923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.669817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18271E-03 rms(broyden)= 0.18106E-03
rms(prec ) = 0.22485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
11.0216 11.0216 4.9073 2.4354 2.4354 2.0229 2.0229 1.7661 1.5590 1.3357
0.8340 0.8340 0.9819 0.7847 0.7387 0.6876 0.6876 0.6060 0.6060 0.0365
0.6171 0.5851 0.4295 0.4295 0.4592 0.3802 0.3639 0.3579 0.1657 0.1682
0.1845 0.1912 0.3180 0.3122 0.2999 0.2887 0.2713 0.2666 0.2666 0.2309
0.2357 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32199168
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.52350845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90733720
PAW double counting = 61924.12267385 -60303.31134826
entropy T*S EENTRO = 0.00161241
eigenvalues EBANDS = -2566.79007647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79689912 eV
energy without entropy = -417.79851153 energy(sigma->0) = -417.79743659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3188
total energy-change (2. order) :-0.8110776E-04 (-0.5781256E-07)
number of electron 674.0000015 magnetization 0.0003579
augmentation part 200.1821243 magnetization 0.0008418
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.012815 electrons x Angstroem
Tr[quadrupol] -14400.313901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.729068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16091E-03 rms(broyden)= 0.15904E-03
rms(prec ) = 0.19630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
11.4182 11.4182 4.9094 2.7301 2.1772 2.1772 2.0008 1.6080 1.5573 1.4341
1.0673 0.8320 0.8320 0.7810 0.7352 0.7352 0.6383 0.6383 0.5883 0.5883
0.0369 0.5939 0.5395 0.4256 0.4256 0.3937 0.1657 0.1682 0.1844 0.1908
0.3603 0.3603 0.3258 0.3164 0.3164 0.3030 0.2869 0.2709 0.2665 0.2665
0.2310 0.2350 0.2437 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38124319
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.63964546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90746299
PAW double counting = 61924.09538144 -60303.28413491
entropy T*S EENTRO = 0.00161371
eigenvalues EBANDS = -2566.73332009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79698023 eV
energy without entropy = -417.79859394 energy(sigma->0) = -417.79751813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2873
total energy-change (2. order) :-0.3046840E-04 (-0.2813849E-07)
number of electron 674.0000015 magnetization -0.0000182
augmentation part 200.1821182 magnetization 0.0001953
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.012727 electrons x Angstroem
Tr[quadrupol] -14400.316703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.762028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17089E-03 rms(broyden)= 0.16913E-03
rms(prec ) = 0.22211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
10.2878 8.6454 3.6396 2.4911 2.4911 2.0472 1.9374 1.4666 1.4666 1.1530
1.0323 0.8292 0.7736 0.7131 0.7131 0.0162 0.6528 0.6075 0.4733 0.4733
0.5245 0.4762 0.4562 0.1656 0.1682 0.1916 0.3648 0.3629 0.3373 0.2144
0.3174 0.3065 0.3065 0.2342 0.2380 0.2422 0.2755 0.2697 0.2625 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41420332
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.66768180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90751575
PAW double counting = 61924.09787611 -60303.28663742
entropy T*S EENTRO = 0.00161126
eigenvalues EBANDS = -2566.73831683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79701070 eV
energy without entropy = -417.79862196 energy(sigma->0) = -417.79754779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.2182509E-04 (-0.1012182E-07)
number of electron 674.0000015 magnetization 0.0008367
augmentation part 200.1821348 magnetization 0.0010849
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.012596 electrons x Angstroem
Tr[quadrupol] -14400.320147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.791741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15073E-03 rms(broyden)= 0.14874E-03
rms(prec ) = 0.19893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
10.3420 8.8901 3.7720 2.8191 2.5294 2.0850 1.9668 1.6764 1.4707 1.2474
1.0630 0.8289 0.7799 0.7620 0.7620 0.6441 0.6441 0.6523 0.0182 0.4709
0.4709 0.4845 0.4542 0.3870 0.1655 0.1683 0.1779 0.1931 0.3673 0.3442
0.3442 0.3174 0.3048 0.3014 0.2310 0.2756 0.2698 0.2626 0.2382 0.2425
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44391635
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.70093971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90751325
PAW double counting = 61924.07646050 -60303.26525121
entropy T*S EENTRO = 0.00161307
eigenvalues EBANDS = -2566.73476368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79703252 eV
energy without entropy = -417.79864559 energy(sigma->0) = -417.79757021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.2973212E-04 (-0.3905648E-07)
number of electron 674.0000015 magnetization -0.0010363
augmentation part 200.1821344 magnetization -0.0010289
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.012454 electrons x Angstroem
Tr[quadrupol] -14400.324144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.819987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93186E-04 rms(broyden)= 0.89921E-04
rms(prec ) = 0.10560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
10.4219 8.6372 3.9709 3.3134 2.4622 1.9868 1.9868 1.9698 1.5085 1.3048
1.1574 1.0207 0.7975 0.7829 0.7190 0.6698 0.6698 0.0252 0.6415 0.4724
0.4724 0.4747 0.4747 0.4144 0.1655 0.1682 0.1716 0.1956 0.3591 0.3591
0.3388 0.3388 0.3171 0.3050 0.2967 0.2315 0.2378 0.2425 0.2485 0.2629
0.2684 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47216245
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.75714576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90758241
PAW double counting = 61924.05447863 -60303.24322854
entropy T*S EENTRO = 0.00161253
eigenvalues EBANDS = -2566.70694288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79706226 eV
energy without entropy = -417.79867479 energy(sigma->0) = -417.79759977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2519
total energy-change (2. order) :-0.2084307E-04 (-0.1374325E-07)
number of electron 674.0000015 magnetization -0.0009048
augmentation part 200.1821721 magnetization -0.0005489
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.012670 electrons x Angstroem
Tr[quadrupol] -14400.306676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.456187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22508E-03 rms(broyden)= 0.22373E-03
rms(prec ) = 0.31957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
10.3638 9.2926 4.0215 3.5227 2.4398 2.2867 1.9012 1.9012 1.5749 1.2898
1.2898 0.9983 0.8472 0.7763 0.7763 0.0270 0.6449 0.6449 0.6598 0.6598
0.4570 0.4570 0.4672 0.4672 0.4122 0.1654 0.1683 0.1717 0.1958 0.3611
0.3611 0.3411 0.2280 0.2378 0.2424 0.2485 0.3163 0.3112 0.3006 0.2934
0.2614 0.2747 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10836228
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.77932213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90749413
PAW double counting = 61924.02610793 -60303.21485807
entropy T*S EENTRO = 0.00161353
eigenvalues EBANDS = -2566.32089969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79708310 eV
energy without entropy = -417.79869663 energy(sigma->0) = -417.79762094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.6809765E-05 (-0.3337229E-08)
number of electron 674.0000015 magnetization -0.0009048
augmentation part 200.1821721 magnetization -0.0005489
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.012590 electrons x Angstroem
Tr[quadrupol] -14400.297333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.265473 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91764844
Ewald energy TEWEN = 349518.52378560
-Hartree energ DENC = -399401.77735175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90747528
PAW double counting = 61924.02515310 -60303.21387863
entropy T*S EENTRO = 0.00161333
eigenvalues EBANDS = -2566.13216859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79708991 eV
energy without entropy = -417.79870324 energy(sigma->0) = -417.79762768
--------------------------------------------------------------------------------------------------------
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 -73.8963 2 -73.8953 3 -73.8980 4 -73.8901 5 -73.8899
6 -73.8733 7 -73.8906 8 -73.8892 9 -73.8749 10 -73.8896
11 -73.8906 12 -73.8913 13 -73.8741 14 -73.8888 15 -73.8893
16 -73.8700 17 -74.4120 18 -74.4050 19 -74.4163 20 -74.4036
21 -74.4103 22 -74.4045 23 -74.4065 24 -74.3791 25 -74.4101
26 -74.4144 27 -74.4026 28 -74.3839 29 -74.4243 30 -74.4176
31 -74.3791 32 -74.4188 33 -74.4018 34 -74.3924 35 -74.4131
36 -74.4002 37 -74.3958 38 -74.4027 39 -74.4024 40 -74.3958
41 -74.3967 42 -74.4075 43 -74.4033 44 -74.4013 45 -74.3990
46 -74.4055 47 -74.4007 48 -74.3923 49 -73.9476 50 -73.8708
51 -74.2117 52 -73.8788 53 -73.8728 54 -73.8961 55 -73.8696
56 -73.9108 57 -73.8738 58 -73.8760 59 -73.8912 60 -73.9043
61 -73.9058 62 -73.8866 63 -73.9127 64 -73.9048 65 -41.2085
66 -40.9614 67 -39.8418 68 -40.6757 69 -77.7455 70 -77.1671
71 -76.1253 72 -76.2885 73 -94.5148
E-fermi : -0.2292 XC(G=0): -5.1659 alpha+bet : -5.3834
Fermi energy: -0.2291963926
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.3155 1.00000
3 -21.4963 1.00000
4 -20.6473 1.00000
5 -10.3048 1.00000
6 -9.9327 1.00000
7 -9.8446 1.00000
8 -9.5548 1.00000
9 -8.4834 1.00000
10 -8.0156 1.00000
11 -8.0098 1.00000
12 -8.0070 1.00000
13 -8.0053 1.00000
14 -8.0001 1.00000
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16 -7.4490 1.00000
17 -7.3409 1.00000
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27 -6.9114 1.00000
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35 -6.3395 1.00000
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55 -6.0249 1.00000
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57 -6.0012 1.00000
58 -5.9973 1.00000
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206 -3.0009 1.00000
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280 -1.4772 1.00000
281 -1.4580 1.00000
282 -1.4551 1.00000
283 -1.4486 1.00000
284 -1.4453 1.00000
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286 -1.4300 1.00000
287 -1.4216 1.00000
288 -1.3050 1.00000
289 -1.3041 1.00000
290 -1.2908 1.00000
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293 -1.2822 1.00000
294 -1.2706 1.00000
295 -1.1925 1.00000
296 -1.1887 1.00000
297 -1.1769 1.00000
298 -0.9987 1.00000
299 -0.9931 1.00000
300 -0.9686 1.00000
301 -0.7995 1.00000
302 -0.7914 1.00000
303 -0.7703 1.00000
304 -0.7660 1.00000
305 -0.7634 1.00000
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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) -37.64037
E6 (eV) : -19.8877
E8 (eV) : -17.7527
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385139.48525384396.95850************ -197.74922 294.32849 138.10626
Hartree395325.63795394741.49134************ -75.83142 206.09820 177.13074
E(xc) -2990.93362 -2991.64596 -3010.61472 -0.49101 0.31013 -0.23564
Local ************************798501.84032 247.11767 -493.79344 -324.50877
n-local 309.40677 308.84246 245.77923 -0.51356 0.54241 -0.86891
augment 3336.04176 3337.39133 3450.08842 1.30052 -0.84246 0.54086
Kinetic 9853.66206 9860.64890 10172.04871 25.88943 -6.41675 10.57548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61113 -39.54937 -26.55999 -0.00022 -0.01954 -0.03371
-------------------------------------------------------------------------------------
Total -64.74196 -65.09510 2.73735 -0.27780 0.20704 0.70632
in kB -33.54003 -33.72297 1.41810 -0.14392 0.10726 0.36591
external pressure = -21.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.613E+00 -.145E-01 0.286E+04 0.619E+00 0.194E-01 -.286E+04 -.996E-02 0.300E-05 -.106E+01 -.344E-03 -.377E-04 0.411E-03
-.207E+00 -.227E+00 0.286E+04 0.205E+00 0.237E+00 -.286E+04 0.155E-02 -.129E-01 -.105E+01 -.150E-03 -.143E-03 0.486E-03
-.286E+00 -.378E+00 0.286E+04 0.281E+00 0.380E+00 -.286E+04 0.867E-02 0.406E-02 -.106E+01 0.454E-04 -.638E-04 0.467E-03
-.168E+00 -.394E+00 0.286E+04 0.159E+00 0.402E+00 -.286E+04 0.672E-02 -.495E-02 -.111E+01 0.282E-03 -.281E-03 0.426E-03
-.704E+00 -.325E+00 0.286E+04 0.697E+00 0.298E+00 -.286E+04 0.798E-02 0.284E-01 -.107E+01 -.544E-04 0.118E-03 0.432E-03
-.160E+01 -.596E+00 0.286E+04 0.153E+01 0.569E+00 -.286E+04 0.714E-01 0.309E-01 -.110E+01 0.523E-04 0.788E-04 0.347E-03
-.800E+00 -.206E+00 0.287E+04 0.796E+00 0.194E+00 -.286E+04 0.449E-02 0.916E-02 -.111E+01 -.228E-03 0.354E-03 0.353E-03
-.207E+00 -.352E+00 0.286E+04 0.182E+00 0.371E+00 -.286E+04 0.230E-01 -.141E-01 -.108E+01 0.198E-03 -.140E-03 0.466E-03
0.149E+00 0.119E+01 0.286E+04 -.152E+00 -.113E+01 -.286E+04 0.170E-02 -.561E-01 -.111E+01 0.735E-04 -.210E-03 0.442E-03
0.312E+00 0.769E+00 0.286E+04 -.300E+00 -.732E+00 -.286E+04 -.151E-01 -.362E-01 -.108E+01 0.610E-04 -.644E-04 0.501E-03
0.187E+00 0.490E+00 0.286E+04 -.180E+00 -.479E+00 -.286E+04 -.627E-02 -.777E-02 -.112E+01 -.206E-03 -.176E-04 0.430E-03
0.564E+00 0.244E+00 0.286E+04 -.586E+00 -.221E+00 -.286E+04 0.208E-01 -.196E-01 -.109E+01 0.237E-03 -.719E-04 0.523E-03
0.808E+00 -.442E-02 0.286E+04 -.758E+00 -.201E-01 -.286E+04 -.470E-01 0.256E-01 -.109E+01 -.172E-03 0.249E-03 0.375E-03
0.727E+00 -.923E-01 0.286E+04 -.720E+00 0.694E-01 -.286E+04 -.774E-02 0.249E-01 -.108E+01 0.139E-03 0.192E-03 0.478E-03
0.953E+00 0.658E-01 0.286E+04 -.917E+00 -.648E-01 -.286E+04 -.378E-01 0.645E-04 -.109E+01 -.792E-04 0.400E-04 0.483E-03
0.755E+00 0.419E-01 0.286E+04 -.757E+00 -.368E-01 -.286E+04 -.161E-02 -.365E-02 -.996E+00 0.144E-03 -.469E-05 0.504E-03
0.355E+00 -.986E+00 0.105E+04 -.356E+00 0.966E+00 -.105E+04 0.315E-02 0.114E-01 -.386E+00 -.101E-04 -.248E-04 0.110E-02
-.108E+01 -.239E+00 0.106E+04 0.110E+01 0.242E+00 -.106E+04 -.180E-01 -.636E-02 -.364E+00 -.999E-04 0.106E-03 0.917E-03
-.181E+01 -.141E+01 0.105E+04 0.180E+01 0.141E+01 -.105E+04 0.751E-02 -.112E-01 -.372E+00 -.148E-03 0.148E-04 0.795E-03
0.372E+01 -.105E+01 0.105E+04 -.372E+01 0.104E+01 -.105E+04 0.462E-02 0.477E-02 -.332E+00 0.204E-03 0.120E-04 0.122E-02
-.486E+00 0.224E+01 0.105E+04 0.456E+00 -.222E+01 -.105E+04 0.288E-01 -.213E-01 -.378E+00 -.169E-03 0.365E-04 0.107E-02
0.244E+01 0.361E+01 0.105E+04 -.245E+01 -.359E+01 -.105E+04 0.549E-02 -.222E-01 -.339E+00 0.380E-04 0.128E-04 0.113E-02
0.643E+00 0.210E+00 0.105E+04 -.627E+00 -.174E+00 -.105E+04 -.103E-01 -.365E-01 -.366E+00 0.166E-03 -.902E-04 0.930E-03
0.915E+00 0.977E+00 0.105E+04 -.828E+00 -.921E+00 -.105E+04 -.635E-01 -.467E-01 -.409E+00 0.260E-03 0.716E-04 0.117E-02
-.293E+01 -.408E+00 0.106E+04 0.292E+01 0.433E+00 -.106E+04 0.118E-01 -.285E-01 -.380E+00 -.990E-04 0.159E-03 0.738E-03
-.472E+00 -.356E+01 0.106E+04 0.475E+00 0.354E+01 -.106E+04 -.125E-02 0.145E-01 -.403E+00 0.532E-04 -.142E-03 0.868E-03
0.281E+00 -.157E+01 0.106E+04 -.306E+00 0.155E+01 -.106E+04 0.198E-01 0.440E-02 -.327E+00 -.525E-05 0.742E-04 0.107E-02
0.180E+01 -.255E+01 0.106E+04 -.181E+01 0.248E+01 -.106E+04 0.917E-02 0.463E-01 -.395E+00 0.105E-03 -.212E-03 0.120E-02
-.249E+01 0.169E+01 0.106E+04 0.249E+01 -.168E+01 -.106E+04 0.129E-01 -.142E-01 -.419E+00 -.130E-03 0.228E-03 0.102E-02
-.221E+00 0.165E+01 0.106E+04 0.216E+00 -.163E+01 -.105E+04 0.642E-02 -.219E-01 -.387E+00 -.125E-03 -.995E-04 0.116E-02
-.100E+01 0.330E+01 0.106E+04 0.922E+00 -.326E+01 -.106E+04 0.624E-01 -.317E-01 -.398E+00 -.168E-03 0.127E-03 0.102E-02
-.486E-01 -.859E+00 0.106E+04 0.641E-01 0.876E+00 -.106E+04 -.722E-02 -.163E-01 -.382E+00 0.129E-03 -.274E-03 0.110E-02
0.733E+00 0.128E+02 -.758E+03 -.951E+00 -.127E+02 0.758E+03 0.223E+00 -.114E+00 0.123E+00 -.836E-04 -.629E-05 0.715E-03
0.110E+02 -.134E+02 -.772E+03 -.110E+02 0.132E+02 0.772E+03 0.887E-03 0.172E+00 0.192E+00 0.334E-05 0.655E-04 0.679E-03
0.162E+02 0.841E+01 -.786E+03 -.160E+02 -.826E+01 0.786E+03 -.260E+00 -.159E+00 0.669E-01 0.888E-04 0.838E-04 0.671E-03
0.686E+01 -.557E+01 -.779E+03 -.684E+01 0.557E+01 0.778E+03 -.219E-01 -.230E-02 0.426E+00 0.194E-03 0.171E-05 0.894E-03
-.271E+01 0.143E+02 -.774E+03 0.276E+01 -.142E+02 0.773E+03 -.499E-01 -.304E-01 0.513E+00 -.131E-03 -.401E-04 0.102E-02
-.668E+00 -.743E-01 -.787E+03 0.689E+00 0.778E-01 0.786E+03 -.170E-01 0.134E-03 0.455E+00 0.441E-04 0.125E-03 0.963E-03
0.401E+01 0.123E+02 -.777E+03 -.401E+01 -.123E+02 0.776E+03 -.367E-02 -.321E-02 0.424E+00 0.110E-03 0.430E-04 0.812E-03
0.486E+01 -.546E+01 -.779E+03 -.481E+01 0.545E+01 0.779E+03 -.467E-01 0.518E-02 0.511E+00 0.414E-04 -.117E-03 0.952E-03
-.105E+02 -.711E+01 -.777E+03 0.105E+02 0.710E+01 0.777E+03 0.807E-02 0.490E-02 0.446E+00 -.153E-04 0.505E-04 0.856E-03
-.136E+02 0.867E+01 -.754E+03 0.136E+02 -.874E+01 0.753E+03 -.182E-03 0.689E-01 0.518E+00 -.132E-03 0.276E-07 0.929E-03
-.730E+01 -.129E+02 -.749E+03 0.729E+01 0.129E+02 0.749E+03 0.184E-01 -.137E-01 0.398E+00 -.181E-03 0.231E-04 0.779E-03
-.250E+01 0.382E+01 -.777E+03 0.253E+01 -.386E+01 0.776E+03 -.285E-01 0.343E-01 0.515E+00 0.124E-03 0.582E-04 0.950E-03
-.513E+01 -.792E+01 -.782E+03 0.513E+01 0.791E+01 0.782E+03 0.120E-02 0.167E-01 0.445E+00 0.333E-04 0.113E-04 0.814E-03
0.249E+01 0.219E+01 -.781E+03 -.253E+01 -.216E+01 0.781E+03 0.407E-01 -.349E-01 0.507E+00 0.122E-03 0.323E-04 0.846E-03
0.882E+00 -.136E+02 -.772E+03 -.946E+00 0.136E+02 0.771E+03 0.637E-01 -.176E-01 0.529E+00 -.118E-03 -.238E-03 0.847E-03
-.385E+01 0.423E+01 -.789E+03 0.384E+01 -.424E+01 0.789E+03 0.115E-01 0.604E-02 0.369E+00 -.101E-03 -.925E-04 0.104E-02
-.397E+02 0.209E+02 -.243E+04 0.402E+02 -.210E+02 0.243E+04 -.525E+00 0.572E-01 0.106E+01 0.143E-03 -.513E-04 0.497E-03
0.416E+01 0.792E+02 -.256E+04 -.396E+01 -.796E+02 0.256E+04 -.197E+00 0.343E+00 0.985E+00 0.211E-03 -.261E-03 0.476E-03
0.585E+02 0.190E+02 -.244E+04 -.587E+02 -.191E+02 0.244E+04 0.838E-01 0.114E+00 0.207E+01 0.503E-04 0.638E-04 0.243E-03
-.319E+02 0.528E+02 -.260E+04 0.319E+02 -.528E+02 0.260E+04 -.269E-02 0.159E-01 0.690E+00 -.135E-03 -.919E-04 0.597E-03
0.104E+02 -.834E+02 -.253E+04 -.102E+02 0.838E+02 0.253E+04 -.184E+00 -.384E+00 0.824E+00 0.287E-04 0.112E-03 0.388E-03
0.492E+01 -.212E+02 -.263E+04 -.493E+01 0.212E+02 0.263E+04 0.119E-01 0.395E-02 0.930E+00 -.149E-03 -.320E-04 0.521E-03
0.428E+02 -.484E+02 -.259E+04 -.429E+02 0.486E+02 0.259E+04 0.135E+00 -.241E+00 0.745E+00 -.648E-04 0.213E-03 0.424E-03
0.138E+01 0.118E+02 -.263E+04 -.138E+01 -.118E+02 0.263E+04 -.235E-02 0.231E-01 0.949E+00 -.427E-04 0.730E-04 0.563E-03
0.328E+02 0.417E+02 -.260E+04 -.330E+02 -.421E+02 0.260E+04 0.193E+00 0.360E+00 0.121E+01 0.545E-04 -.150E-03 0.442E-03
0.369E+02 0.665E+01 -.260E+04 -.373E+02 -.664E+01 0.260E+04 0.379E+00 -.152E-01 0.107E+01 -.153E-03 0.898E-04 0.441E-03
-.598E+01 0.165E+02 -.263E+04 0.596E+01 -.165E+02 0.263E+04 0.127E-01 -.570E-03 0.974E+00 -.134E-03 0.159E-04 0.567E-03
-.527E+02 0.996E+01 -.258E+04 0.527E+02 -.994E+01 0.258E+04 -.490E-01 -.136E-01 0.821E+00 -.433E-04 -.182E-05 0.584E-03
-.554E+01 0.312E+01 -.263E+04 0.553E+01 -.319E+01 0.263E+04 0.236E-02 0.661E-01 0.989E+00 0.179E-03 -.243E-04 0.557E-03
-.443E+02 -.562E+02 -.257E+04 0.443E+02 0.562E+02 0.257E+04 0.960E-02 0.447E-01 0.544E+00 0.153E-04 0.173E-04 0.575E-03
-.687E+00 -.311E+02 -.262E+04 0.719E+00 0.311E+02 0.262E+04 -.320E-01 0.312E-01 0.964E+00 0.122E-04 -.119E-03 0.542E-03
-.102E+02 -.207E+02 -.262E+04 0.102E+02 0.207E+02 0.262E+04 0.369E-01 0.240E-02 0.982E+00 0.176E-04 0.139E-03 0.582E-03
-.481E+02 0.902E+02 -.277E+03 0.522E+02 -.973E+02 0.276E+03 -.402E+01 0.715E+01 0.104E+01 0.128E-05 -.214E-05 -.177E-04
-.486E+02 -.661E+02 -.253E+03 0.526E+02 0.719E+02 0.248E+03 -.388E+01 -.571E+01 0.408E+01 0.178E-05 -.806E-05 -.138E-04
-.346E+02 0.388E+00 -.315E+03 0.414E+02 0.598E-02 0.317E+03 -.684E+01 -.415E+00 -.182E+01 0.230E-04 -.669E-06 -.205E-05
0.551E+02 -.775E+02 -.326E+03 -.589E+02 0.847E+02 0.328E+03 0.373E+01 -.718E+01 -.168E+01 -.146E-04 0.205E-04 0.884E-07
0.232E+01 0.260E+02 -.170E+04 -.339E+02 -.194E+02 0.172E+04 0.313E+02 -.665E+01 -.223E+02 0.646E-04 -.179E-04 -.132E-03
0.141E+03 0.640E+02 -.187E+04 -.158E+03 -.101E+03 0.186E+04 0.165E+02 0.374E+02 0.533E+01 -.236E-04 0.122E-04 0.295E-04
-.319E+03 0.273E+02 -.142E+04 0.367E+03 -.284E+02 0.141E+04 -.483E+02 0.122E+01 0.107E+02 -.112E-03 -.454E-04 -.684E-04
0.139E+03 -.245E+03 -.141E+04 -.162E+03 0.288E+03 0.143E+04 0.226E+02 -.423E+02 -.149E+02 0.229E-04 -.108E-03 -.881E-04
0.957E+02 0.188E+03 -.145E+04 -.997E+02 -.195E+03 0.146E+04 0.427E+01 0.697E+01 -.176E+01 -.739E-05 -.348E-04 -.676E-04
-----------------------------------------------------------------------------------------------
-.152E+02 0.942E+01 0.224E+02 0.142E-13 -.455E-12 -.955E-11 0.152E+02 -.942E+01 -.224E+02 -.578E-04 -.196E-03 0.450E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08605 6.40155 29.03843 -0.004807 0.004857 -0.058832
9.70070 8.80098 29.03818 -0.000840 -0.002685 -0.062132
8.31540 6.40159 29.03852 0.003688 0.006024 -0.058566
6.92886 8.80171 29.03574 -0.002247 0.003446 -0.079560
12.47193 4.00035 29.03953 0.000329 0.000930 -0.044422
11.08527 1.59994 29.03599 -0.002180 0.003850 -0.072191
9.70068 4.00033 29.03601 0.000022 -0.002172 -0.076018
2.77083 1.60035 29.03915 -0.001721 0.004887 -0.049846
15.24402 8.80289 29.03647 -0.001763 0.004655 -0.070405
13.85798 6.40192 29.03940 -0.002825 0.000921 -0.044167
12.47259 8.80174 29.03631 0.001036 0.003292 -0.072220
5.54327 6.40188 29.03929 -0.000434 0.003264 -0.047842
8.31609 1.59979 29.03602 0.002658 0.001331 -0.073217
6.92969 4.00057 29.03917 -0.000322 0.002158 -0.050781
5.54365 1.59983 29.03933 -0.002421 0.001051 -0.047065
4.15702 4.00074 29.03796 -0.004113 0.001463 -0.050015
12.47228 7.19914 2.27304 0.002276 -0.007973 0.004568
11.08783 4.80091 2.27248 0.006044 -0.003583 0.001182
9.70105 7.20032 2.27655 0.002826 -0.004306 0.021255
2.77458 4.79769 2.28174 0.008802 -0.008331 0.044020
11.08545 9.60088 2.27267 -0.002287 -0.003598 0.002067
4.15597 2.40309 2.28035 -0.001753 0.002748 0.037906
8.31632 9.60148 2.27169 0.005684 -0.000648 -0.003932
1.39181 2.40313 2.27721 0.023072 0.008488 0.020154
8.31540 4.80130 2.27166 0.001898 -0.003200 -0.003518
6.92997 7.20076 2.27230 0.002133 -0.002569 0.003571
5.53981 4.79838 2.27836 -0.005271 -0.007390 0.025927
4.15722 7.19558 2.27453 0.000670 -0.020237 0.010644
9.70246 2.39853 2.27232 0.007754 -0.001628 0.000511
8.31589 0.00046 2.27224 0.001110 -0.001183 -0.003416
6.92457 2.40181 2.27403 -0.015598 0.004762 0.005572
11.08699 0.00081 2.27116 0.008338 0.000781 -0.009890
5.53385 3.19807 4.53927 0.004651 -0.001344 0.047328
4.15976 5.58882 4.54567 0.003771 0.006673 0.053830
2.78429 3.20160 4.55419 -0.006100 -0.005607 0.051694
12.47299 5.59653 4.52799 -0.004175 0.001020 0.047306
6.93518 0.79660 4.52077 0.002264 0.001580 0.033492
11.09147 7.99643 4.52459 0.003588 0.003560 0.033154
4.15868 0.79114 4.52551 -0.000672 -0.003154 0.045044
13.86373 7.99718 4.51972 0.001884 0.002761 0.031923
9.70233 5.59240 4.52799 -0.001906 -0.005509 0.035130
8.32115 3.18902 4.51437 -0.002417 -0.000954 0.029254
6.93364 5.59976 4.52128 0.004742 0.001959 0.038520
11.09142 3.19281 4.52087 -0.003364 -0.002361 0.037426
8.31487 7.99615 4.52597 -0.005157 0.001532 0.033216
1.38545 0.79733 4.51995 -0.001586 -0.001993 0.033959
5.54153 7.99993 4.51736 -0.000641 0.001423 0.029672
9.70350 0.79469 4.53052 0.001986 0.000577 0.026271
6.95632 3.98627 6.78080 -0.006108 -0.004853 -0.024218
5.55573 1.56603 6.81401 -0.002619 0.001698 0.015395
4.15903 3.98142 6.87821 -0.015180 0.002805 -0.010969
8.32255 1.58495 6.83359 -0.000812 -0.002059 0.009772
5.55819 6.40748 6.81224 -0.007911 -0.002630 0.017005
15.24821 8.79150 6.82606 0.000757 0.002456 0.005640
13.85129 6.40418 6.81982 0.002039 -0.001212 0.013447
12.47816 8.78772 6.82325 -0.001554 0.001068 0.005485
2.76634 1.56724 6.81680 0.001730 0.004995 0.017816
12.45512 3.99057 6.82017 0.001949 -0.001242 0.012622
11.08843 1.58709 6.82621 -0.003016 -0.001153 0.010663
9.70782 3.98814 6.82831 0.002060 0.002100 0.008752
9.70453 8.78238 6.82448 -0.003626 0.000381 0.005311
8.32265 6.39050 6.83811 -0.000249 0.001425 0.016057
6.93265 8.78796 6.82239 -0.000292 -0.001266 0.004075
11.08644 6.39064 6.82696 -0.001639 -0.000207 0.005038
7.23317 3.38570 9.59733 0.112383 -0.008639 -0.162531
7.23496 4.90753 9.22088 0.126182 0.057855 -0.205245
5.17302 4.14254 9.38023 -0.083775 -0.019074 -0.139321
3.78568 4.91349 9.32328 -0.066045 0.008332 0.010702
6.74368 4.22287 9.73077 -0.292327 -0.068529 -0.338901
4.20336 4.05282 9.12123 -0.169476 0.001163 0.032556
8.48586 4.49211 11.75359 0.242560 0.100739 0.254520
6.45309 5.73242 12.46974 -0.161589 0.427100 -0.077866
7.06970 4.49288 12.06401 0.299930 -0.490819 0.707634
-----------------------------------------------------------------------------------
total drift: 0.000042 0.000209 0.003473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4374562657 eV
energy without entropy= -455.4390695936 energy(sigma->0) = -455.43799404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.203 7.793
5 0.375 0.215 7.203 7.793
6 0.375 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.214 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.198 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.275 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.274 7.202 7.840
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.275 7.196 7.837
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.197 7.838
34 0.366 0.274 7.197 7.836
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 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 0.272 7.199 7.836
42 0.367 0.275 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
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 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.224 7.215 7.816
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.168 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.793
55 0.376 0.215 7.210 7.801
56 0.376 0.217 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.209 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.157 0.618 0.351 2.126
66 1.145 0.628 0.346 2.120
67 1.136 0.730 0.336 2.202
68 1.169 0.623 0.350 2.142
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.522 0.696 0.114 1.333
--------------------------------------------------
tot 29.44 21.51 462.34 513.29
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): 6276.728
User time (sec): 5066.238
System time (sec): 1210.489
Elapsed time (sec): 6282.035
Maximum memory used (kb): 213620.
Average memory used (kb): N/A
Minor page faults: 592525
Major page faults: 8
Voluntary context switches: 3683