./iterations/neb1_max1_image01_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 15:59:58
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 8 2.77 2 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 1.000- 16 2.77 8 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.78
6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.78 29 2.78
24 2.79
7 0.666 0.416 1.000- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.78
9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.78 30 2.78
28 2.78
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.79
11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.416 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.78
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78
22 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 5 2.78 10 2.79 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.79 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.78 12 2.78
28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 48 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 13 2.78 9 2.78 11 2.78
31 0.499 0.250 0.078- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 33 2.78 13 2.78
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 20 2.77 43 2.77 27 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.76 23 2.77 45 2.77 22 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.583 0.582 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 49 2.77 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.76 29 2.76 46 2.76 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 47 2.76 32 2.77 40 2.77 37 2.77 46 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.77 52 2.77 33 2.77 62 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.80 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80
35 2.81 33 2.84 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.483 0.355 0.328- 69 0.98 66 1.55 67 2.25
66 0.401 0.513 0.317- 69 0.98 65 1.55 67 2.22 49 2.64
67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71
68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64
69 0.396 0.441 0.336- 65 0.98 66 0.98
70 0.168 0.429 0.315- 68 0.98 67 1.00
71 0.538 0.462 0.404-
72 0.286 0.593 0.428-
73 0.407 0.467 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666150040 0.666385510 0.999888660
0.416206140 0.916330810 0.999867690
0.416203110 0.666396140 0.999880170
0.166168460 0.916397630 0.999825910
0.916191150 0.416344510 0.999951480
0.916158920 0.166377660 0.999869940
0.666217850 0.416337550 0.999850340
0.166181500 0.166392870 0.999965690
0.916121020 0.916431230 0.999828320
0.916139330 0.666382040 0.999902960
0.666183020 0.916356150 0.999848450
0.166153230 0.666400370 0.999871850
0.666254070 0.166311800 0.999861590
0.416216860 0.416324450 0.999869900
0.416201850 0.166320830 0.999937810
0.166167700 0.416332300 0.999941400
0.749569130 0.749589250 0.078157470
0.749600050 0.499678580 0.078163390
0.499589640 0.749633850 0.078198050
0.999732270 0.499556240 0.078322690
0.499529840 0.999627070 0.078164260
0.249486310 0.249823510 0.078359430
0.249617820 0.999700930 0.078139420
0.999784930 0.249840010 0.078293080
0.499584070 0.499656520 0.078092970
0.249569730 0.749699980 0.078091730
0.249503270 0.499595120 0.078195690
0.999606310 0.749511670 0.078121820
0.749655690 0.249630420 0.078150420
0.749534680 0.999722620 0.078142390
0.499359860 0.249721470 0.078167450
0.999518340 0.999811450 0.078097620
0.332085990 0.332846620 0.156312050
0.083610250 0.581926020 0.156434940
0.084011210 0.333256930 0.156950340
0.833109580 0.582578890 0.155910660
0.583503230 0.082692270 0.155688700
0.583508920 0.832508670 0.155807100
0.333406040 0.082118890 0.155863340
0.833477430 0.832718080 0.155594140
0.583457990 0.582189870 0.155890140
0.584026910 0.331856210 0.155403880
0.333309970 0.583061610 0.155557900
0.833795570 0.332238490 0.155680150
0.333114260 0.832610160 0.155796310
0.083032460 0.082863010 0.155678050
0.082701430 0.833123130 0.155448660
0.833375710 0.082554760 0.155985070
0.418976060 0.415019050 0.233394240
0.418853430 0.162948460 0.234770350
0.166643480 0.414854750 0.237181960
0.667579560 0.164834610 0.235369810
0.166946720 0.667531500 0.234433320
0.916930590 0.915519470 0.235120190
0.915068620 0.667038620 0.234864620
0.667266060 0.915107550 0.235067560
0.167328540 0.163100230 0.234961950
0.914961100 0.415470710 0.235052560
0.916991780 0.165130890 0.235174150
0.667503640 0.415152260 0.235152740
0.417423400 0.914581910 0.235123960
0.417410990 0.665585760 0.235389960
0.167111690 0.915203080 0.235005080
0.666634820 0.665427180 0.235203190
0.482564080 0.354868490 0.328309450
0.401169640 0.512938050 0.317497110
0.251798820 0.435524700 0.322795110
0.086665880 0.520791990 0.320436470
0.395822850 0.440886110 0.335560720
0.167505320 0.428898060 0.314547790
0.538438330 0.462210440 0.404033490
0.286207030 0.593102290 0.427768060
0.406678590 0.466829100 0.410546000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66615004 0.66638551 0.99988866
0.41620614 0.91633081 0.99986769
0.41620311 0.66639614 0.99988017
0.16616846 0.91639763 0.99982591
0.91619115 0.41634451 0.99995148
0.91615892 0.16637766 0.99986994
0.66621785 0.41633755 0.99985034
0.16618150 0.16639287 0.99996569
0.91612102 0.91643123 0.99982832
0.91613933 0.66638204 0.99990296
0.66618302 0.91635615 0.99984845
0.16615323 0.66640037 0.99987185
0.66625407 0.16631180 0.99986159
0.41621686 0.41632445 0.99986990
0.41620185 0.16632083 0.99993781
0.16616770 0.41633230 0.99994140
0.74956913 0.74958925 0.07815747
0.74960005 0.49967858 0.07816339
0.49958964 0.74963385 0.07819805
0.99973227 0.49955624 0.07832269
0.49952984 0.99962707 0.07816426
0.24948631 0.24982351 0.07835943
0.24961782 0.99970093 0.07813942
0.99978493 0.24984001 0.07829308
0.49958407 0.49965652 0.07809297
0.24956973 0.74969998 0.07809173
0.24950327 0.49959512 0.07819569
0.99960631 0.74951167 0.07812182
0.74965569 0.24963042 0.07815042
0.74953468 0.99972262 0.07814239
0.49935986 0.24972147 0.07816745
0.99951834 0.99981145 0.07809762
0.33208599 0.33284662 0.15631205
0.08361025 0.58192602 0.15643494
0.08401121 0.33325693 0.15695034
0.83310958 0.58257889 0.15591066
0.58350323 0.08269227 0.15568870
0.58350892 0.83250867 0.15580710
0.33340604 0.08211889 0.15586334
0.83347743 0.83271808 0.15559414
0.58345799 0.58218987 0.15589014
0.58402691 0.33185621 0.15540388
0.33330997 0.58306161 0.15555790
0.83379557 0.33223849 0.15568015
0.33311426 0.83261016 0.15579631
0.08303246 0.08286301 0.15567805
0.08270143 0.83312313 0.15544866
0.83337571 0.08255476 0.15598507
0.41897606 0.41501905 0.23339424
0.41885343 0.16294846 0.23477035
0.16664348 0.41485475 0.23718196
0.66757956 0.16483461 0.23536981
0.16694672 0.66753150 0.23443332
0.91693059 0.91551947 0.23512019
0.91506862 0.66703862 0.23486462
0.66726606 0.91510755 0.23506756
0.16732854 0.16310023 0.23496195
0.91496110 0.41547071 0.23505256
0.91699178 0.16513089 0.23517415
0.66750364 0.41515226 0.23515274
0.41742340 0.91458191 0.23512396
0.41741099 0.66558576 0.23538996
0.16711169 0.91520308 0.23500508
0.66663482 0.66542718 0.23520319
0.48256408 0.35486849 0.32830945
0.40116964 0.51293805 0.31749711
0.25179882 0.43552470 0.32279511
0.08666588 0.52079199 0.32043647
0.39582285 0.44088611 0.33556072
0.16750532 0.42889806 0.31454779
0.53843833 0.46221044 0.40403349
0.28620703 0.59310229 0.42776806
0.40667859 0.46682910 0.41054600
position of ions in cartesian coordinates (Angst):
11.07961356 6.39832514 29.04917542
9.69406981 8.79818419 29.04856620
8.30853588 6.39842720 29.04892877
6.92229749 8.79882576 29.04735239
12.46570456 3.99754722 29.05100050
11.07966851 1.59748126 29.04863156
9.69423701 3.99748039 29.04806214
2.76482821 1.59762730 29.05141333
15.23713274 8.79914837 29.04742240
13.85120057 6.39829182 29.04959087
12.46567894 8.79842749 29.04800723
5.53628133 6.39846782 29.04868705
8.30863335 1.59684890 29.04838898
6.92242843 3.99735461 29.04863040
5.53637946 1.59693560 29.05060335
4.15020193 3.99742999 29.05070765
12.46570843 7.19720893 2.27066287
11.08068395 4.79768238 2.27083486
9.69445808 7.19763715 2.27184182
13.85319666 4.79650773 2.27546291
11.07961998 9.59795631 2.27086014
4.15091388 2.39868968 2.27653030
8.30927986 9.59866548 2.27013848
12.46949107 2.39884810 2.27460267
8.30865951 4.79747057 2.26878899
6.92287894 7.19827210 2.26875297
5.53569833 4.79688103 2.27177326
15.23741557 7.19646404 2.26962715
9.69517136 2.39683572 2.27045805
13.85192831 9.59887374 2.27022476
6.92067127 2.39770994 2.27095282
16.62396456 9.59972664 2.26892409
5.52692272 3.19583914 4.54124178
4.15285624 5.58738422 4.54481203
2.77881699 3.19977875 4.55978565
12.46609947 5.59365277 4.52958044
6.92764239 0.79397289 4.52313196
11.08427516 7.99336281 4.52657177
4.15166136 0.78846756 4.52820568
13.85681187 7.99537346 4.52038477
9.69608076 5.58991758 4.52898428
8.31467620 3.18632968 4.51485726
6.92754714 5.59828763 4.51933191
11.08595550 3.19000016 4.52288357
8.30873722 7.99433727 4.52625829
1.37991952 0.79561226 4.52282256
5.53527885 7.99926257 4.51615822
9.69719129 0.79265258 4.53174223
6.94578299 3.98482077 6.78066518
5.54708270 1.56455567 6.82064449
4.14728613 3.98324324 6.89070757
8.31514019 1.58266561 6.83806025
5.55134904 6.40932840 6.81085296
15.24105406 8.79039407 6.83080819
13.84296943 6.40459600 6.82338326
12.47076494 8.78643901 6.82927916
2.75929274 1.56601289 6.82621093
12.44722325 3.98915740 6.82884337
11.08199093 1.58551035 6.83237586
9.70192184 3.98609979 6.83175384
9.69787051 8.78139206 6.83091771
8.31743523 6.39064631 6.83864566
6.92613305 8.78735624 6.82746396
11.07967581 6.38912370 6.83321954
7.31733538 3.40728294 9.53818079
7.29117407 4.92499367 9.22405625
5.20597770 4.18170653 9.37797592
3.84784027 5.00040357 9.30945174
6.83247842 4.23318430 9.74884766
4.23468965 4.11808060 9.13837140
8.53185233 4.43793065 11.73814665
6.46098156 5.69469359 12.42769312
7.09664859 4.48227688 11.92735077
--------------------------------------------------------------------------------------------------------
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 4751 (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) : 0.4220305E+04 (-0.2538542E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.128378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010581 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64160614
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400465.69447232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13451666
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00251544
eigenvalues EBANDS = 2458.78991861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.30459804 eV
energy without entropy = 4220.30711348 energy(sigma->0) = 4220.30543652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4326079E+04 (-0.3926878E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.128378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010581 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64160614
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400465.69447232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13451666
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00291788
eigenvalues EBANDS = -1867.29490496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.77479221 eV
energy without entropy = -105.77771009 energy(sigma->0) = -105.77576484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3207394E+03 (-0.3003448E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.128378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010581 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64160614
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400465.69447232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13451666
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00857037
eigenvalues EBANDS = -2188.03995236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.51418712 eV
energy without entropy = -426.52275749 energy(sigma->0) = -426.51704391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8492146E+01 (-0.8342698E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.128378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010581 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64160614
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400465.69447232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13451666
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01632203
eigenvalues EBANDS = -2196.53984996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00633306 eV
energy without entropy = -435.02265509 energy(sigma->0) = -435.01177373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2858769E+00 (-0.2851733E+00)
number of electron 674.0000011 magnetization 69.8834603
augmentation part 188.3646907 magnetization 53.6000575
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.128378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10062E+02 rms(broyden)= 0.10062E+02
rms(prec ) = 0.10135E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64160614
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400465.69447232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13451666
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01632495
eigenvalues EBANDS = -2196.82572978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.29220996 eV
energy without entropy = -435.30853491 energy(sigma->0) = -435.29765161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4572437E+02 (-0.1071366E+02)
number of electron 674.0000012 magnetization 67.1904522
augmentation part 199.6300150 magnetization 51.2018190
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.912009 electrons x Angstroem
Tr[quadrupol] -14388.958311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024333 eV
added-field ion interaction 38.209646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73753E+01 rms(broyden)= 0.73746E+01
rms(prec ) = 0.79521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.83750075
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399611.03862611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.18433929
PAW double counting = 52155.57446265 -50447.74374340
entropy T*S EENTRO = -0.00364359
eigenvalues EBANDS = -2958.96174602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.56783574 eV
energy without entropy = -389.56419215 energy(sigma->0) = -389.56662121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.4525097E+03 (-0.4857688E+02)
number of electron 674.0000011 magnetization 65.6876007
augmentation part 180.9535127 magnetization 44.7959335
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.985291 electrons x Angstroem
Tr[quadrupol] -14405.696284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.427487 eV
added-field ion interaction -188.449273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15350E+02 rms(broyden)= 0.15349E+02
rms(prec ) = 0.20729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5860
1.0296 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1163.77542713
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400501.55373270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23791034
PAW double counting = 55934.09845558 -54257.62739258
entropy T*S EENTRO = 0.00465857
eigenvalues EBANDS = -2253.59645245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.07750542 eV
energy without entropy = -842.08216398 energy(sigma->0) = -842.07905827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.3461891E+03 (-0.1140681E+02)
number of electron 674.0000012 magnetization 62.7595125
augmentation part 195.4225238 magnetization 50.6396546
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.664360 electrons x Angstroem
Tr[quadrupol] -14406.399074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081040 eV
added-field ion interaction 49.866954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91074E+01 rms(broyden)= 0.91071E+01
rms(prec ) = 0.10226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
1.3837 0.3328 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.43810225
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400270.12851676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75949058
PAW double counting = 57885.77900740 -56233.76652676
entropy T*S EENTRO = -0.00677467
eigenvalues EBANDS = -2353.54684790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.88844517 eV
energy without entropy = -495.88167050 energy(sigma->0) = -495.88618694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.7636990E+02 (-0.6903271E+01)
number of electron 674.0000012 magnetization 59.9010394
augmentation part 199.7865999 magnetization 49.5268378
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.756467 electrons x Angstroem
Tr[quadrupol] -14386.322230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016741 eV
added-field ion interaction -15.893952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59252E+01 rms(broyden)= 0.59249E+01
rms(prec ) = 0.80171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
1.7275 0.6669 0.3622 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74149483
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399638.45030635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95279168
PAW double counting = 60752.89971805 -59131.99536198
entropy T*S EENTRO = -0.02279173
eigenvalues EBANDS = -2817.22770768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.51854250 eV
energy without entropy = -419.49575077 energy(sigma->0) = -419.51094526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.4031313E+02 (-0.3880879E+01)
number of electron 674.0000012 magnetization 57.9672310
augmentation part 200.0784503 magnetization 42.4239598
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.146259 electrons x Angstroem
Tr[quadrupol] -14410.752864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.134762 eV
added-field ion interaction -70.709050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34857E+01 rms(broyden)= 0.34856E+01
rms(prec ) = 0.47656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
1.8915 0.5937 0.5937 0.3509 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.80837554
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400236.80633663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.50999080
PAW double counting = 61416.56220453 -59790.28194879
entropy T*S EENTRO = 0.00640474
eigenvalues EBANDS = -2132.58772801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.20541713 eV
energy without entropy = -379.21182187 energy(sigma->0) = -379.20755204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.4931537E+01 (-0.1945714E+01)
number of electron 674.0000012 magnetization 56.4743800
augmentation part 200.4657305 magnetization 40.2841780
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.420905 electrons x Angstroem
Tr[quadrupol] -14417.805469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005183 eV
added-field ion interaction -15.122635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41160E+01 rms(broyden)= 0.41154E+01
rms(prec ) = 0.52706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
2.1377 0.6178 0.4605 0.4605 0.1229 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.52437016
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400345.56778354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75396375
PAW double counting = 62050.84569468 -60428.23538969
entropy T*S EENTRO = -0.01215093
eigenvalues EBANDS = -2080.02927966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13695454 eV
energy without entropy = -384.12480361 energy(sigma->0) = -384.13290423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) : 0.9351841E+01 (-0.5498375E+00)
number of electron 674.0000012 magnetization 55.5098382
augmentation part 200.6175095 magnetization 39.8206146
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.012891 electrons x Angstroem
Tr[quadrupol] -14411.778199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.540100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26516E+01 rms(broyden)= 0.26515E+01
rms(prec ) = 0.33160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.0482 0.5323 0.5323 0.5467 0.5467 0.1227 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11208291
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400221.72301811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23004879
PAW double counting = 62680.14425256 -61064.67477667
entropy T*S EENTRO = -0.00310111
eigenvalues EBANDS = -2200.45422242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78511336 eV
energy without entropy = -374.78201225 energy(sigma->0) = -374.78407965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.1612969E+01 (-0.3207008E+00)
number of electron 674.0000012 magnetization 54.6072185
augmentation part 201.0425399 magnetization 38.3200664
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.368222 electrons x Angstroem
Tr[quadrupol] -14404.544872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003967 eV
added-field ion interaction 18.722975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18776E+01 rms(broyden)= 0.18776E+01
rms(prec ) = 0.23302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.0639 0.6747 0.6747 0.1227 0.4260 0.4260 0.4026 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.37119592
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400048.56915300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52323287
PAW double counting = 62396.92370757 -60779.35073754
entropy T*S EENTRO = -0.00214409
eigenvalues EBANDS = -2392.65186671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.17214428 eV
energy without entropy = -373.17000019 energy(sigma->0) = -373.17142959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.1687484E+01 (-0.1558161E+00)
number of electron 674.0000012 magnetization 52.6030107
augmentation part 201.0725963 magnetization 37.2223804
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.487570 electrons x Angstroem
Tr[quadrupol] -14400.017806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006955 eV
added-field ion interaction 23.336760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12645E+01 rms(broyden)= 0.12644E+01
rms(prec ) = 0.13370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.1346 0.8828 0.8828 0.5676 0.4375 0.4375 0.1227 0.2834 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.98199256
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399955.78313982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.57096788
PAW double counting = 62415.40093758 -60798.00540709
entropy T*S EENTRO = -0.01310505
eigenvalues EBANDS = -2488.59549498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.85962822 eV
energy without entropy = -374.84652318 energy(sigma->0) = -374.85525987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.6453669E+01 (-0.1406388E+00)
number of electron 674.0000012 magnetization 50.5153364
augmentation part 201.0776754 magnetization 35.2755596
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.593230 electrons x Angstroem
Tr[quadrupol] -14395.783980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010296 eV
added-field ion interaction 40.783847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16479E+01 rms(broyden)= 0.16478E+01
rms(prec ) = 0.20023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0487 0.9294 0.9294 0.6068 0.6068 0.4146 0.4146 0.1227 0.2528 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.42573944
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399874.69557756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.44233216
PAW double counting = 62613.08230009 -60997.03217226
entropy T*S EENTRO = -0.01563597
eigenvalues EBANDS = -2588.10390389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31329731 eV
energy without entropy = -381.29766134 energy(sigma->0) = -381.30808532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.2302274E+01 (-0.1582583E+00)
number of electron 674.0000012 magnetization 48.0538503
augmentation part 200.5606089 magnetization 32.6128506
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.603384 electrons x Angstroem
Tr[quadrupol] -14397.046273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010651 eV
added-field ion interaction 28.879987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11599E+01 rms(broyden)= 0.11599E+01
rms(prec ) = 0.13601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
1.6806 1.6806 0.9350 0.7297 0.7297 0.4308 0.4308 0.1227 0.3123 0.2981
0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.52152355
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399941.93371169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.05558139
PAW double counting = 62578.32581027 -60959.63555298
entropy T*S EENTRO = -0.01397880
eigenvalues EBANDS = -2512.51886390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61557148 eV
energy without entropy = -383.60159267 energy(sigma->0) = -383.61091188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.5406375E+01 (-0.1977142E+00)
number of electron 674.0000012 magnetization 45.7101637
augmentation part 200.1647239 magnetization 30.7937514
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.506477 electrons x Angstroem
Tr[quadrupol] -14398.545210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007505 eV
added-field ion interaction 18.197168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87013E+00 rms(broyden)= 0.87009E+00
rms(prec ) = 0.91387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
1.9069 1.9069 0.9765 0.6825 0.6825 0.6976 0.3837 0.3837 0.1227 0.2734
0.2323 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.84185150
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400001.39244795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.16543109
PAW double counting = 62444.34797521 -60822.88325584
entropy T*S EENTRO = -0.00708852
eigenvalues EBANDS = -2446.67803274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02194655 eV
energy without entropy = -389.01485803 energy(sigma->0) = -389.01958371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.2789916E+01 (-0.6991877E-01)
number of electron 674.0000012 magnetization 43.7353368
augmentation part 200.2061749 magnetization 29.3928189
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.608840 electrons x Angstroem
Tr[quadrupol] -14397.094781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010844 eV
added-field ion interaction 16.425288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63141E+00 rms(broyden)= 0.63140E+00
rms(prec ) = 0.67168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.0115 2.0115 0.9913 0.6855 0.6855 0.7264 0.4210 0.4210 0.3870 0.1227
0.2608 0.2608 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.06663086
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399976.18157364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.16018270
PAW double counting = 62455.44292412 -60834.55562784
entropy T*S EENTRO = -0.00744600
eigenvalues EBANDS = -2470.32057387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.81186299 eV
energy without entropy = -391.80441698 energy(sigma->0) = -391.80938099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.2899490E+01 (-0.6117221E-01)
number of electron 674.0000012 magnetization 41.2779566
augmentation part 200.3352624 magnetization 27.7602336
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.759135 electrons x Angstroem
Tr[quadrupol] -14395.826611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016859 eV
added-field ion interaction 36.334753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69368E+00 rms(broyden)= 0.69367E+00
rms(prec ) = 0.76950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
2.1860 2.1860 0.8825 0.8825 0.7333 0.7333 0.6369 0.4087 0.4087 0.1227
0.2691 0.2691 0.1942 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.97008090
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399928.39602784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.05627516
PAW double counting = 62432.81818737 -60812.52020214
entropy T*S EENTRO = -0.00914435
eigenvalues EBANDS = -2538.21414248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.71135268 eV
energy without entropy = -394.70220834 energy(sigma->0) = -394.70830457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.2793841E+01 (-0.7779841E-01)
number of electron 674.0000012 magnetization 38.8373911
augmentation part 200.4563751 magnetization 26.3887934
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.906796 electrons x Angstroem
Tr[quadrupol] -14394.350288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024056 eV
added-field ion interaction 46.107857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66525E+00 rms(broyden)= 0.66524E+00
rms(prec ) = 0.72772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.2698 2.2698 1.0608 1.0608 0.7216 0.7216 0.5695 0.4049 0.4049 0.3953
0.1227 0.2673 0.2532 0.2110 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.73598860
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399883.98747146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.18596763
PAW double counting = 62341.79134484 -60721.30501587
entropy T*S EENTRO = -0.01583418
eigenvalues EBANDS = -2593.49379395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.50519370 eV
energy without entropy = -397.48935952 energy(sigma->0) = -397.49991564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.2390842E+01 (-0.6311648E-01)
number of electron 674.0000012 magnetization 36.1609804
augmentation part 200.4653040 magnetization 24.6822340
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.003122 electrons x Angstroem
Tr[quadrupol] -14393.723284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029438 eV
added-field ion interaction 53.998661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62340E+00 rms(broyden)= 0.62339E+00
rms(prec ) = 0.67196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
2.3411 2.3411 1.3300 1.3300 0.6892 0.6892 0.6382 0.6382 0.4003 0.4003
0.1227 0.3515 0.2625 0.2579 0.1935 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.62141006
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399861.98212678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62223054
PAW double counting = 62257.23510017 -60636.27497393
entropy T*S EENTRO = -0.01708320
eigenvalues EBANDS = -2624.68421330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.89603575 eV
energy without entropy = -399.87895255 energy(sigma->0) = -399.89034135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.2492761E+01 (-0.5811601E-01)
number of electron 674.0000012 magnetization 31.2038648
augmentation part 200.3872986 magnetization 20.6633169
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.030769 electrons x Angstroem
Tr[quadrupol] -14393.047579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031083 eV
added-field ion interaction 49.336098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64770E+00 rms(broyden)= 0.64770E+00
rms(prec ) = 0.72240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
3.6785 2.3226 1.5030 1.5030 0.7009 0.7009 0.6590 0.6590 0.5489 0.4010
0.4010 0.1227 0.2973 0.2635 0.2525 0.1928 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.95720247
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399855.40781982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.84415079
PAW double counting = 62216.30319443 -60595.13825989
entropy T*S EENTRO = -0.01552722
eigenvalues EBANDS = -2627.51535839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.38879693 eV
energy without entropy = -402.37326972 energy(sigma->0) = -402.38362119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12791
total energy-change (2. order) :-0.3878067E+01 (-0.1518494E+00)
number of electron 674.0000012 magnetization 25.7935555
augmentation part 200.2228892 magnetization 17.3630959
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.984220 electrons x Angstroem
Tr[quadrupol] -14393.191724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028339 eV
added-field ion interaction 44.171569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71005E+00 rms(broyden)= 0.71004E+00
rms(prec ) = 0.79980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
4.9446 2.4367 1.5350 1.5350 0.7132 0.7132 0.6709 0.6709 0.6450 0.3964
0.3964 0.1227 0.3227 0.2573 0.2573 0.2282 0.1933 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.79541696
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399858.50109578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.05891261
PAW double counting = 62123.60599534 -60501.96667127
entropy T*S EENTRO = -0.02731825
eigenvalues EBANDS = -2620.81572399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.26686369 eV
energy without entropy = -406.23954544 energy(sigma->0) = -406.25775761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12825
total energy-change (2. order) :-0.3105773E+01 (-0.1370830E+00)
number of electron 674.0000012 magnetization 23.9440583
augmentation part 200.1206319 magnetization 17.9184042
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.920982 electrons x Angstroem
Tr[quadrupol] -14396.065841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024815 eV
added-field ion interaction 77.055704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60016E+00 rms(broyden)= 0.60014E+00
rms(prec ) = 0.62690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
5.0383 2.4503 1.5428 1.5428 0.7142 0.7142 0.6755 0.6755 0.6369 0.3962
0.3962 0.1227 0.3223 0.2568 0.2568 0.2239 0.1940 0.1940 0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.68307735
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399868.64893707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62557114
PAW double counting = 61988.52459812 -60366.18782843
entropy T*S EENTRO = -0.02988564
eigenvalues EBANDS = -2644.92285319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37263704 eV
energy without entropy = -409.34275139 energy(sigma->0) = -409.36267516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.1401968E+01 (-0.1708945E-01)
number of electron 674.0000012 magnetization 24.5571285
augmentation part 200.0774034 magnetization 19.4274511
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.848254 electrons x Angstroem
Tr[quadrupol] -14395.322444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021050 eV
added-field ion interaction 48.192898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55831E+00 rms(broyden)= 0.55831E+00
rms(prec ) = 0.57293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
5.0189 2.4252 1.5193 1.5193 0.7136 0.7136 0.6739 0.6739 0.6664 0.4070
0.3961 0.3961 0.1227 0.3358 0.2597 0.2597 0.2534 0.1958 0.1938 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.82403555
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399875.49445522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40940457
PAW double counting = 61947.88358459 -60325.33264467
entropy T*S EENTRO = -0.02580029
eigenvalues EBANDS = -2609.62235010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77460487 eV
energy without entropy = -410.74880458 energy(sigma->0) = -410.76600477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) : 0.2180080E+00 (-0.2065658E-02)
number of electron 674.0000012 magnetization 25.7302058
augmentation part 200.0909467 magnetization 20.2682433
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.861418 electrons x Angstroem
Tr[quadrupol] -14394.612884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021709 eV
added-field ion interaction 38.660215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55919E+00 rms(broyden)= 0.55919E+00
rms(prec ) = 0.57578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
4.9369 2.4018 1.4933 1.4933 1.1893 0.7152 0.7152 0.6801 0.6801 0.6649
0.3944 0.3944 0.1227 0.3302 0.3302 0.2971 0.2588 0.2518 0.2024 0.1927
0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.29069397
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399872.57591608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57595407
PAW double counting = 61956.52085964 -60334.01222766
entropy T*S EENTRO = -0.02831607
eigenvalues EBANDS = -2602.91126548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55659691 eV
energy without entropy = -410.52828084 energy(sigma->0) = -410.54715822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) : 0.5012765E+00 (-0.3229474E-02)
number of electron 674.0000012 magnetization 28.7729636
augmentation part 200.1143504 magnetization 22.6276636
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.932324 electrons x Angstroem
Tr[quadrupol] -14395.934968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025429 eV
added-field ion interaction 75.222888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52162E+00 rms(broyden)= 0.52162E+00
rms(prec ) = 0.52849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
4.7046 2.5912 2.3369 1.4717 1.4717 0.7168 0.7168 0.7094 0.7094 0.5559
0.5052 0.5052 0.4017 0.4017 0.1227 0.3248 0.2606 0.2606 0.2464 0.2007
0.1928 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.84964615
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399868.04539618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.01990666
PAW double counting = 61965.20885803 -60342.70001620
entropy T*S EENTRO = -0.03295503
eigenvalues EBANDS = -2643.93898455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05532043 eV
energy without entropy = -410.02236540 energy(sigma->0) = -410.04433542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12300
total energy-change (2. order) : 0.6868460E+00 (-0.1257379E-01)
number of electron 674.0000012 magnetization 33.4251602
augmentation part 200.1352847 magnetization 25.5707197
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.975281 electrons x Angstroem
Tr[quadrupol] -14393.976840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027827 eV
added-field ion interaction 55.409837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52821E+00 rms(broyden)= 0.52820E+00
rms(prec ) = 0.55014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
4.9627 4.9889 2.3830 1.4415 1.4415 0.8470 0.8470 0.7126 0.7126 0.6217
0.6217 0.6176 0.3965 0.3965 0.1227 0.3466 0.3030 0.2686 0.2500 0.2500
0.2010 0.1928 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.03419803
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399859.43541667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69551540
PAW double counting = 62011.43763613 -60389.13798708
entropy T*S EENTRO = -0.02817689
eigenvalues EBANDS = -2632.51786404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36847443 eV
energy without entropy = -409.34029754 energy(sigma->0) = -409.35908213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14303
total energy-change (2. order) : 0.3616052E+00 (-0.2400418E-01)
number of electron 674.0000012 magnetization 37.5283888
augmentation part 200.1477965 magnetization 27.6294607
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.036269 electrons x Angstroem
Tr[quadrupol] -14392.393852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031416 eV
added-field ion interaction 46.507517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63254E+00 rms(broyden)= 0.63253E+00
rms(prec ) = 0.65552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
6.0976 4.9550 2.4380 1.4413 1.4413 0.8800 0.8800 0.7094 0.7094 0.6268
0.6268 0.6210 0.3961 0.3961 0.1227 0.3517 0.3143 0.2691 0.2504 0.2504
0.2012 0.1927 0.1755 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.12828881
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399847.93308861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.63154412
PAW double counting = 62036.01368029 -60413.73461149
entropy T*S EENTRO = -0.00532923
eigenvalues EBANDS = -2635.69097384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00686925 eV
energy without entropy = -409.00154002 energy(sigma->0) = -409.00509284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13309
total energy-change (2. order) : 0.4121378E+00 (-0.1412546E-01)
number of electron 674.0000012 magnetization 27.1221923
augmentation part 200.1408514 magnetization 16.6910253
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.118321 electrons x Angstroem
Tr[quadrupol] -14390.881908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036588 eV
added-field ion interaction 43.516663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78515E+00 rms(broyden)= 0.78514E+00
rms(prec ) = 0.79146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
6.5233 2.2871 1.7837 1.7837 1.4247 1.4247 0.9462 0.9462 0.7115 0.7115
0.6936 0.5929 0.5929 0.3962 0.3962 0.3662 0.1227 0.3128 0.2670 0.2508
0.2508 0.1928 0.1998 0.2031 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.13226301
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399832.44713731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.46517926
PAW double counting = 62041.62596721 -60419.27104494
entropy T*S EENTRO = 0.00317413
eigenvalues EBANDS = -2648.68675349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.59473143 eV
energy without entropy = -408.59790557 energy(sigma->0) = -408.59578948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15144
total energy-change (2. order) :-0.3443942E+01 (-0.7182217E-01)
number of electron 674.0000012 magnetization 20.8125171
augmentation part 200.0666086 magnetization 13.0634798
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.802668 electrons x Angstroem
Tr[quadrupol] -14394.679628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018848 eV
added-field ion interaction 28.838954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50275E+00 rms(broyden)= 0.50273E+00
rms(prec ) = 0.51238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
9.1634 2.0383 2.0383 2.2621 1.4462 1.4462 1.0942 1.0942 0.7096 0.7096
0.6315 0.6315 0.6346 0.5084 0.3970 0.3970 0.1227 0.3440 0.3009 0.2607
0.2607 0.2472 0.1754 0.1928 0.2008 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.47229330
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399886.56026333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71549917
PAW double counting = 61971.66953408 -60349.06619841
entropy T*S EENTRO = -0.02382829
eigenvalues EBANDS = -2579.82933070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03867349 eV
energy without entropy = -412.01484520 energy(sigma->0) = -412.03073073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15085
total energy-change (2. order) :-0.1545233E+01 (-0.5779294E-01)
number of electron 674.0000012 magnetization 14.3629939
augmentation part 200.0037201 magnetization 9.3413102
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.612668 electrons x Angstroem
Tr[quadrupol] -14398.843912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010981 eV
added-field ion interaction 43.948158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63462E+00 rms(broyden)= 0.63461E+00
rms(prec ) = 0.70039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
11.5031 2.1693 2.1693 2.2008 1.5178 1.5178 1.1614 1.1614 0.7106 0.7106
0.6866 0.6866 0.5529 0.5529 0.3970 0.3970 0.1227 0.3346 0.3346 0.2815
0.2688 0.2510 0.2510 0.1754 0.2009 0.1927 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.58936473
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399927.34268997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40110230
PAW double counting = 61917.66243330 -60294.87468303
entropy T*S EENTRO = -0.02601157
eigenvalues EBANDS = -2554.57704280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58390634 eV
energy without entropy = -413.55789477 energy(sigma->0) = -413.57523582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14300
total energy-change (2. order) :-0.7227379E+00 (-0.3241384E-01)
number of electron 674.0000012 magnetization 8.3013486
augmentation part 199.9465114 magnetization 5.7414631
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.267292 electrons x Angstroem
Tr[quadrupol] -14401.095747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002090 eV
added-field ion interaction 10.400989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57633E+00 rms(broyden)= 0.57632E+00
rms(prec ) = 0.60395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
14.7965 2.0104 2.0104 2.1579 1.6863 1.6863 1.1633 1.1633 0.7118 0.7118
0.7257 0.7257 0.5157 0.5157 0.4702 0.3960 0.3960 0.1227 0.3679 0.3027
0.2712 0.2566 0.2566 0.2424 0.2008 0.1754 0.1926 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05108693
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399968.20638795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55024617
PAW double counting = 61904.41243124 -60281.84455774
entropy T*S EENTRO = -0.00540006
eigenvalues EBANDS = -2479.84768353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30664424 eV
energy without entropy = -414.30124418 energy(sigma->0) = -414.30484422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13453
total energy-change (2. order) :-0.9434873E+00 (-0.2014257E-01)
number of electron 674.0000012 magnetization 4.8514991
augmentation part 199.9368214 magnetization 3.4570912
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018446 electrons x Angstroem
Tr[quadrupol] -14403.703505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.442590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39604E+00 rms(broyden)= 0.39603E+00
rms(prec ) = 0.41982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
16.3544 2.1325 1.8627 1.8627 1.8219 1.8219 1.1563 1.1563 0.7125 0.7125
0.7512 0.7512 0.5259 0.5259 0.3950 0.3950 0.3986 0.3986 0.1227 0.3245
0.3040 0.2612 0.2612 0.2441 0.2010 0.1927 0.1972 0.1764 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09476718
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400001.19679623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54455711
PAW double counting = 61882.94977005 -60260.55301674
entropy T*S EENTRO = 0.01362579
eigenvalues EBANDS = -2436.68665936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25013151 eV
energy without entropy = -415.26375730 energy(sigma->0) = -415.25467344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.3260025E+00 (-0.5776204E-02)
number of electron 674.0000012 magnetization 4.7658482
augmentation part 199.9479807 magnetization 3.9162469
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053796 electrons x Angstroem
Tr[quadrupol] -14405.381435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -3.056401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32828E+00 rms(broyden)= 0.32828E+00
rms(prec ) = 0.37387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
16.2455 1.8956 1.8956 2.0981 1.8052 1.8052 1.1547 1.1547 0.7130 0.7130
0.7452 0.7452 0.5501 0.5501 0.3981 0.3981 0.3943 0.3943 0.1227 0.3407
0.3150 0.2697 0.2697 0.2485 0.2485 0.1756 0.2007 0.1928 0.1928 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59570172
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400018.69164889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16286322
PAW double counting = 61875.00629218 -60252.77637294
entropy T*S EENTRO = 0.00925320
eigenvalues EBANDS = -2415.46584321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57613403 eV
energy without entropy = -415.58538723 energy(sigma->0) = -415.57921843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.1050257E+00 (-0.7862328E-03)
number of electron 674.0000012 magnetization 5.6424829
augmentation part 199.9657510 magnetization 4.8317342
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.040792 electrons x Angstroem
Tr[quadrupol] -14405.298473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.926098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31256E+00 rms(broyden)= 0.31256E+00
rms(prec ) = 0.36206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
16.5077 2.0969 2.0969 1.9442 1.9442 1.6249 1.1570 1.1570 0.9840 0.9840
0.7099 0.7099 0.6820 0.6820 0.5561 0.5561 0.3965 0.3965 0.4147 0.3751
0.1227 0.3073 0.2722 0.2594 0.2594 0.2463 0.2008 0.1927 0.1941 0.1754
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72604131
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -400015.69586908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01610666
PAW double counting = 61889.02391872 -60266.99847607
entropy T*S EENTRO = 0.00828006
eigenvalues EBANDS = -2418.34478199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68115969 eV
energy without entropy = -415.68943975 energy(sigma->0) = -415.68391971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.3441785E+00 (-0.3134587E-02)
number of electron 674.0000012 magnetization 3.5975783
augmentation part 200.0143417 magnetization 2.6636921
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.049829 electrons x Angstroem
Tr[quadrupol] -14404.830614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -4.020349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24436E+00 rms(broyden)= 0.24436E+00
rms(prec ) = 0.26226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
19.6355 2.3091 2.3091 1.8560 1.8560 1.4741 1.4741 1.4397 0.8902 0.8902
0.7104 0.7104 0.7156 0.7156 0.6067 0.5379 0.5379 0.3964 0.3964 0.1227
0.3550 0.3205 0.3032 0.2612 0.2612 0.2472 0.2472 0.2008 0.1927 0.1938
0.1754 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63176631
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399998.99982792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47143579
PAW double counting = 61943.20025026 -60321.86604309
entropy T*S EENTRO = 0.00665809
eigenvalues EBANDS = -2433.05319835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02533821 eV
energy without entropy = -416.03199630 energy(sigma->0) = -416.02755757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11810
total energy-change (2. order) :-0.2644221E+00 (-0.2787293E-02)
number of electron 674.0000012 magnetization 2.7552388
augmentation part 200.0525534 magnetization 2.2113904
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.115257 electrons x Angstroem
Tr[quadrupol] -14405.453017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -9.299329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17785E+00 rms(broyden)= 0.17785E+00
rms(prec ) = 0.19520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
20.9718 2.3905 2.3905 1.7764 1.7764 1.5249 1.5249 1.5304 0.9389 0.9389
0.7114 0.7114 0.7426 0.7426 0.5957 0.5496 0.5496 0.3967 0.3967 0.4552
0.1227 0.3517 0.3214 0.2914 0.2636 0.2536 0.2536 0.2414 0.2008 0.1927
0.1938 0.1754 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35246969
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399997.56637442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00039311
PAW double counting = 61946.31764116 -60325.32327558
entropy T*S EENTRO = 0.00559744
eigenvalues EBANDS = -2428.65983245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28976036 eV
energy without entropy = -416.29535780 energy(sigma->0) = -416.29162617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.1273256E+00 (-0.7874580E-03)
number of electron 674.0000012 magnetization 2.4209507
augmentation part 200.0625570 magnetization 2.0283407
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.124669 electrons x Angstroem
Tr[quadrupol] -14405.590909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -9.686724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15731E+00 rms(broyden)= 0.15731E+00
rms(prec ) = 0.17888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
21.3974 2.4675 2.4675 1.7573 1.7573 1.5489 1.5489 1.5834 0.9907 0.9907
0.7119 0.7119 0.7388 0.7388 0.5646 0.5646 0.5880 0.4931 0.3968 0.3968
0.1227 0.3431 0.3431 0.2969 0.2706 0.2582 0.2582 0.2444 0.2270 0.2008
0.1927 0.1937 0.1754 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96500923
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399994.42545964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80335796
PAW double counting = 61942.41467229 -60321.46299035
entropy T*S EENTRO = 0.00485310
eigenvalues EBANDS = -2431.30014928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41708599 eV
energy without entropy = -416.42193909 energy(sigma->0) = -416.41870369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.8292455E-01 (-0.4175635E-03)
number of electron 674.0000012 magnetization 2.1598693
augmentation part 200.0712975 magnetization 1.8286998
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.117424 electrons x Angstroem
Tr[quadrupol] -14405.479137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -9.123835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14397E+00 rms(broyden)= 0.14397E+00
rms(prec ) = 0.16690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
21.6136 2.5242 2.5242 1.7478 1.7478 1.6423 1.5721 1.5721 1.0252 1.0252
0.7123 0.7123 0.7390 0.7390 0.5828 0.5828 0.5872 0.4762 0.4762 0.3965
0.3965 0.3613 0.1227 0.3119 0.2969 0.2606 0.2606 0.2470 0.2442 0.2008
0.1927 0.1938 0.1754 0.1694 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52794909
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399987.69126438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66274386
PAW double counting = 61944.67666546 -60323.78272358
entropy T*S EENTRO = 0.00404153
eigenvalues EBANDS = -2438.48104321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50001054 eV
energy without entropy = -416.50405207 energy(sigma->0) = -416.50135772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) :-0.8737989E-01 (-0.3739534E-03)
number of electron 674.0000012 magnetization 1.6044806
augmentation part 200.0805312 magnetization 1.3244695
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.106554 electrons x Angstroem
Tr[quadrupol] -14405.240052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -7.961258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12596E+00 rms(broyden)= 0.12596E+00
rms(prec ) = 0.14729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
22.1170 2.6352 2.6352 1.7493 1.7493 1.8712 1.5723 1.5723 1.0798 1.0798
0.7113 0.7113 0.7547 0.7547 0.7532 0.7532 0.5897 0.5618 0.5618 0.3965
0.3965 0.1227 0.3467 0.3467 0.3067 0.2832 0.2603 0.2603 0.2487 0.2408
0.2008 0.1927 0.1938 0.1754 0.1691 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69059773
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399977.57185898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51040999
PAW double counting = 61946.95788560 -60326.11403526
entropy T*S EENTRO = 0.00370883
eigenvalues EBANDS = -2449.64771903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58739044 eV
energy without entropy = -416.59109927 energy(sigma->0) = -416.58862671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.1664669E+00 (-0.8602908E-03)
number of electron 674.0000012 magnetization 1.3590681
augmentation part 200.1106638 magnetization 1.1893281
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.071683 electrons x Angstroem
Tr[quadrupol] -14404.560455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -4.928090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10103E+00 rms(broyden)= 0.10103E+00
rms(prec ) = 0.11666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
22.3878 2.8012 2.8012 2.0726 1.7575 1.7575 1.5812 1.5812 1.1183 1.1183
0.8735 0.8735 0.7109 0.7109 0.7092 0.7092 0.5745 0.5745 0.5690 0.3966
0.3966 0.4406 0.1227 0.3485 0.3331 0.3017 0.2780 0.2601 0.2601 0.2482
0.2404 0.2008 0.1927 0.1938 0.1754 0.1690 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72394770
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399953.06895050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21604364
PAW double counting = 61947.02505074 -60326.26590362
entropy T*S EENTRO = 0.00292122
eigenvalues EBANDS = -2476.97058724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75385737 eV
energy without entropy = -416.75677859 energy(sigma->0) = -416.75483111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.1518394E+00 (-0.6848312E-03)
number of electron 674.0000012 magnetization 1.2348447
augmentation part 200.1385957 magnetization 1.1068148
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.012991 electrons x Angstroem
Tr[quadrupol] -14403.632318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.776851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76294E-01 rms(broyden)= 0.76292E-01
rms(prec ) = 0.87174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
22.5458 3.1592 3.1592 1.7671 1.7671 2.0416 1.6151 1.6151 1.2164 1.2164
0.9376 0.9376 0.7113 0.7113 0.6946 0.6946 0.6197 0.6197 0.5814 0.5814
0.3966 0.3966 0.1227 0.3606 0.3606 0.3108 0.2963 0.2725 0.2601 0.2601
0.2482 0.2403 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87533188
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399926.46470389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95942712
PAW double counting = 61950.93161937 -60330.24674180
entropy T*S EENTRO = 0.00263328
eigenvalues EBANDS = -2507.54688343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90569680 eV
energy without entropy = -416.90833008 energy(sigma->0) = -416.90657456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12409
total energy-change (2. order) :-0.1577107E+00 (-0.1100256E-02)
number of electron 674.0000012 magnetization 1.2114252
augmentation part 200.1610535 magnetization 1.0792860
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.104408 electrons x Angstroem
Tr[quadrupol] -14402.004468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 5.308857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58539E-01 rms(broyden)= 0.58536E-01
rms(prec ) = 0.70347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
22.6369 3.3634 3.3634 1.7704 1.7704 1.8029 1.8029 1.4887 1.3825 1.3825
0.9505 0.9505 0.7114 0.7114 0.7107 0.7107 0.6675 0.6675 0.5809 0.5809
0.5147 0.3966 0.3966 0.1227 0.3507 0.3507 0.3132 0.2970 0.2708 0.2601
0.2601 0.2483 0.2400 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96072560
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399888.08434074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69959146
PAW double counting = 61961.27753993 -60340.64807761
entropy T*S EENTRO = 0.00242680
eigenvalues EBANDS = -2551.85489362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06340749 eV
energy without entropy = -417.06583429 energy(sigma->0) = -417.06421642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.9118582E-01 (-0.6000914E-03)
number of electron 674.0000012 magnetization 0.9531859
augmentation part 200.1775787 magnetization 0.7923799
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.187327 electrons x Angstroem
Tr[quadrupol] -14400.665938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction 7.848272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46362E-01 rms(broyden)= 0.46359E-01
rms(prec ) = 0.52094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
22.8234 4.2932 2.8759 2.2876 2.2876 1.7726 1.7726 1.4022 1.4022 1.1681
0.9045 0.9045 0.7113 0.7113 0.8506 0.8506 0.7182 0.7182 0.5933 0.5933
0.5586 0.3966 0.3966 0.1227 0.3638 0.3638 0.3238 0.3047 0.2852 0.2638
0.2638 0.2585 0.2483 0.2402 0.2008 0.1927 0.1938 0.1754 0.1691 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49943254
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399860.52390531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54991272
PAW double counting = 61967.23727966 -60346.64563427
entropy T*S EENTRO = 0.00219549
eigenvalues EBANDS = -2581.85749483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15459330 eV
energy without entropy = -417.15678880 energy(sigma->0) = -417.15532514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12323
total energy-change (2. order) :-0.5380783E-01 (-0.9914152E-03)
number of electron 674.0000012 magnetization 0.5522346
augmentation part 200.1950328 magnetization 0.3898881
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.280170 electrons x Angstroem
Tr[quadrupol] -14398.783894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002296 eV
added-field ion interaction 7.558434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47579E-01 rms(broyden)= 0.47576E-01
rms(prec ) = 0.51268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
23.1296 5.8640 2.7939 2.7939 2.0923 1.7724 1.7724 1.4406 1.4406 1.0533
0.9974 0.9974 0.9174 0.9174 0.7113 0.7113 0.7118 0.7118 0.6090 0.6090
0.5132 0.5132 0.3966 0.3966 0.1227 0.3585 0.3585 0.3125 0.2990 0.2779
0.2644 0.2564 0.2564 0.2476 0.2400 0.2008 0.1927 0.1938 0.1754 0.1691
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20832507
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399825.63266670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43553567
PAW double counting = 61971.11803872 -60350.55640546
entropy T*S EENTRO = 0.00210275
eigenvalues EBANDS = -2616.36695188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20840114 eV
energy without entropy = -417.21050388 energy(sigma->0) = -417.20910205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.2242883E-01 (-0.6219908E-03)
number of electron 674.0000012 magnetization 0.3913021
augmentation part 200.2018737 magnetization 0.2792712
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.333188 electrons x Angstroem
Tr[quadrupol] -14397.535899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003248 eV
added-field ion interaction 7.000543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48467E-01 rms(broyden)= 0.48466E-01
rms(prec ) = 0.55011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
23.3019 7.0820 2.8492 2.8492 2.1047 1.7725 1.7725 1.4771 1.4771 1.0954
1.0954 0.9165 0.9165 0.9578 0.7113 0.7113 0.7236 0.7236 0.6282 0.6282
0.5470 0.5470 0.3966 0.3966 0.4314 0.1227 0.3483 0.3483 0.3136 0.2961
0.2727 0.2601 0.2601 0.2474 0.2474 0.2402 0.2008 0.1927 0.1938 0.1754
0.1691 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.64948330
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399802.04134238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37451497
PAW double counting = 61972.51872177 -60351.95755344
entropy T*S EENTRO = 0.00208386
eigenvalues EBANDS = -2639.36035874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23082997 eV
energy without entropy = -417.23291383 energy(sigma->0) = -417.23152459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.5857583E-01 (-0.1973293E-03)
number of electron 674.0000012 magnetization 0.1440767
augmentation part 200.2013816 magnetization 0.0677862
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.335008 electrons x Angstroem
Tr[quadrupol] -14397.854475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003283 eV
added-field ion interaction 21.032320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39547E-01 rms(broyden)= 0.39546E-01
rms(prec ) = 0.45381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
23.4394 7.8763 2.6935 2.6550 2.6550 1.7719 1.7719 1.5172 1.5172 1.2281
1.2281 0.9510 0.9510 0.7113 0.7113 0.8152 0.8152 0.7225 0.7225 0.5980
0.5980 0.5871 0.5871 0.3966 0.3966 0.1227 0.3629 0.3629 0.3324 0.3123
0.2962 0.2706 0.2615 0.2590 0.2486 0.2400 0.2426 0.2008 0.1927 0.1938
0.1754 0.1691 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.68122382
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399795.66018112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30531004
PAW double counting = 61975.77413847 -60355.23380665
entropy T*S EENTRO = 0.00190911
eigenvalues EBANDS = -2659.74162016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28940579 eV
energy without entropy = -417.29131490 energy(sigma->0) = -417.29004216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.6306204E-01 (-0.2775203E-03)
number of electron 674.0000012 magnetization -0.0486412
augmentation part 200.1944842 magnetization -0.0561001
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.307556 electrons x Angstroem
Tr[quadrupol] -14398.257520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002767 eV
added-field ion interaction 25.732271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26252E-01 rms(broyden)= 0.26251E-01
rms(prec ) = 0.29218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
23.6528 8.7828 2.7392 2.7392 2.5168 1.7714 1.7714 1.5616 1.5616 1.2454
1.2454 1.0762 1.0762 0.8756 0.8756 0.7113 0.7113 0.7168 0.7168 0.6135
0.6135 0.6089 0.5373 0.5373 0.3966 0.3966 0.1227 0.3589 0.3589 0.3255
0.3095 0.2939 0.2704 0.2601 0.2601 0.2484 0.2399 0.2423 0.2008 0.1927
0.1938 0.1754 0.1691 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.38169108
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399798.47249522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24148647
PAW double counting = 61981.01683844 -60360.52710320
entropy T*S EENTRO = 0.00176578
eigenvalues EBANDS = -2661.57827188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35246783 eV
energy without entropy = -417.35423362 energy(sigma->0) = -417.35305643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.3967294E-01 (-0.1698101E-03)
number of electron 674.0000012 magnetization -0.0977016
augmentation part 200.1908348 magnetization -0.0616577
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.295260 electrons x Angstroem
Tr[quadrupol] -14398.335317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002550 eV
added-field ion interaction 27.346269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24160E-01 rms(broyden)= 0.24159E-01
rms(prec ) = 0.26663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
23.6925 8.0619 2.8112 1.7233 1.7233 1.8767 1.8767 1.7635 1.3285 1.3285
0.8937 0.8937 0.8150 0.8150 0.8634 0.8634 0.6521 0.6034 0.6034 0.5812
0.1252 0.3895 0.3895 0.3805 0.3489 0.3123 0.3045 0.3045 0.1660 0.1706
0.1750 0.2016 0.1953 0.1943 0.2799 0.2705 0.2569 0.2491 0.2404 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.99590641
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399798.29390768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19942540
PAW double counting = 61981.33348994 -60360.84873211
entropy T*S EENTRO = 0.00172541
eigenvalues EBANDS = -2663.36366884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39214077 eV
energy without entropy = -417.39386618 energy(sigma->0) = -417.39271591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.2499747E-01 (-0.2872840E-03)
number of electron 674.0000012 magnetization -0.0203204
augmentation part 200.1766425 magnetization 0.0343366
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.269270 electrons x Angstroem
Tr[quadrupol] -14398.220940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002121 eV
added-field ion interaction 16.101785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23684E-01 rms(broyden)= 0.23682E-01
rms(prec ) = 0.31533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
23.4990 8.5617 2.8610 1.7313 1.7313 2.0987 2.0987 1.7878 1.3701 1.3701
0.8367 0.8367 0.8915 0.8915 0.9018 0.9018 0.6583 0.6260 0.6260 0.5868
0.4152 0.4152 0.1363 0.3649 0.3649 0.3460 0.1660 0.1708 0.1757 0.2018
0.1943 0.1961 0.3064 0.3064 0.3023 0.2793 0.2705 0.2563 0.2497 0.2422
0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75185154
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399809.96338091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22305363
PAW double counting = 61972.23917394 -60351.65455883
entropy T*S EENTRO = 0.00196914
eigenvalues EBANDS = -2640.59886744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41713824 eV
energy without entropy = -417.41910738 energy(sigma->0) = -417.41779462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) :-0.2805321E-01 (-0.8300784E-04)
number of electron 674.0000012 magnetization 0.0622745
augmentation part 200.1720960 magnetization 0.0946881
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.256104 electrons x Angstroem
Tr[quadrupol] -14397.990227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001919 eV
added-field ion interaction 11.493893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10236E-01 rms(broyden)= 0.10234E-01
rms(prec ) = 0.10953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
23.3167 9.4030 2.8430 2.2771 2.2771 1.7257 1.7257 2.1277 1.3416 1.3416
1.0428 1.0428 0.8749 0.8749 0.7594 0.7594 0.6884 0.6325 0.6325 0.5930
0.4677 0.4677 0.1307 0.3875 0.3652 0.3652 0.1660 0.1705 0.1761 0.2015
0.1946 0.1946 0.3088 0.3088 0.3079 0.2966 0.2710 0.2710 0.2561 0.2499
0.2403 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14416183
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399810.82804873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20445782
PAW double counting = 61970.77976586 -60350.17737505
entropy T*S EENTRO = 0.00194281
eigenvalues EBANDS = -2635.15371668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44519145 eV
energy without entropy = -417.44713426 energy(sigma->0) = -417.44583905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.3584959E-01 (-0.9446735E-04)
number of electron 674.0000012 magnetization 0.0528825
augmentation part 200.1678519 magnetization 0.0607778
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.239419 electrons x Angstroem
Tr[quadrupol] -14398.310930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction 17.174077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16315E-01 rms(broyden)= 0.16313E-01
rms(prec ) = 0.22751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
23.3810 10.0956 2.8268 2.3630 2.3630 1.7426 1.7426 2.1403 1.3027 1.3027
1.0812 1.0812 0.8923 0.8923 0.7349 0.7349 0.6488 0.6488 0.6760 0.6550
0.4839 0.4839 0.1339 0.4005 0.3774 0.3774 0.3394 0.3220 0.3086 0.3086
0.1660 0.1708 0.1756 0.2015 0.1951 0.1946 0.2890 0.2596 0.2596 0.2494
0.2402 0.2421 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.82458774
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399812.59283030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17866192
PAW double counting = 61969.02997288 -60348.41153497
entropy T*S EENTRO = 0.00182670
eigenvalues EBANDS = -2639.09534571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48104104 eV
energy without entropy = -417.48286775 energy(sigma->0) = -417.48164994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.2449666E-01 (-0.2224791E-04)
number of electron 674.0000012 magnetization -0.0053549
augmentation part 200.1677114 magnetization 0.0014487
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.232658 electrons x Angstroem
Tr[quadrupol] -14398.491088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001584 eV
added-field ion interaction 20.159963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12792E-01 rms(broyden)= 0.12792E-01
rms(prec ) = 0.18026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
23.5395 10.7352 2.8475 2.4628 2.4628 1.7388 1.7388 1.9289 1.3665 1.3665
1.1109 1.1109 0.8770 0.8770 0.8072 0.8072 0.7409 0.7409 0.6492 0.6492
0.5509 0.5509 0.4585 0.4085 0.1374 0.3634 0.3634 0.3450 0.3107 0.3022
0.3022 0.1660 0.1705 0.1751 0.2016 0.1961 0.1943 0.2741 0.2700 0.2614
0.2499 0.2512 0.2398 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.81056703
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399813.06105167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15381778
PAW double counting = 61968.10130160 -60347.47984534
entropy T*S EENTRO = 0.00184989
eigenvalues EBANDS = -2641.61579768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50553771 eV
energy without entropy = -417.50738759 energy(sigma->0) = -417.50615434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.2145688E-01 (-0.1857479E-04)
number of electron 674.0000012 magnetization 0.0565242
augmentation part 200.1690935 magnetization 0.0706386
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.226938 electrons x Angstroem
Tr[quadrupol] -14398.577764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction 21.018525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79005E-02 rms(broyden)= 0.79003E-02
rms(prec ) = 0.10882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
18.6674 8.7145 2.5532 2.3122 2.3122 1.6743 1.6743 1.4044 1.1923 1.1923
1.0131 1.0131 0.8090 0.8090 0.9150 0.6812 0.6812 0.6221 0.6221 0.4818
0.0923 0.3997 0.3997 0.3775 0.3583 0.1660 0.1690 0.1765 0.1943 0.1997
0.2160 0.3259 0.3098 0.2960 0.3043 0.2703 0.2520 0.2471 0.2404 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66920603
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399813.40759754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13010261
PAW double counting = 61966.86228469 -60346.24053158
entropy T*S EENTRO = 0.00192260
eigenvalues EBANDS = -2642.12600209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52699459 eV
energy without entropy = -417.52891719 energy(sigma->0) = -417.52763545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.3482497E-02 (-0.9258256E-05)
number of electron 674.0000012 magnetization 0.0427449
augmentation part 200.1708047 magnetization 0.0368816
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.225924 electrons x Angstroem
Tr[quadrupol] -14398.561785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001493 eV
added-field ion interaction 20.924610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97869E-02 rms(broyden)= 0.97867E-02
rms(prec ) = 0.13733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
18.5116 9.2407 2.5687 2.4252 2.4252 1.6526 1.6526 1.7413 1.1200 1.1200
1.1610 1.1610 0.7995 0.7995 0.9061 0.7855 0.6327 0.6327 0.5796 0.5796
0.0926 0.4605 0.4311 0.3735 0.3735 0.3564 0.1660 0.1689 0.1766 0.1945
0.1996 0.2140 0.3218 0.3110 0.2959 0.2897 0.2703 0.2524 0.2444 0.2404
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.57530447
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399813.40450468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13096705
PAW double counting = 61966.00519794 -60345.38017582
entropy T*S EENTRO = 0.00203377
eigenvalues EBANDS = -2642.04292049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53047708 eV
energy without entropy = -417.53251085 energy(sigma->0) = -417.53115500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9379
total energy-change (2. order) :-0.9630933E-02 (-0.1018805E-04)
number of electron 674.0000012 magnetization 0.0021033
augmentation part 200.1708200 magnetization -0.0035229
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.218332 electrons x Angstroem
Tr[quadrupol] -14398.580873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction 19.570024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62454E-02 rms(broyden)= 0.62452E-02
rms(prec ) = 0.86402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
18.6217 9.4616 2.6733 2.6733 2.2450 2.2450 1.6857 1.6857 1.1659 1.1659
1.1646 1.1646 0.8134 0.8134 0.9434 0.8200 0.6247 0.6247 0.6290 0.6290
0.4628 0.4628 0.0923 0.4049 0.3764 0.3556 0.1689 0.1660 0.1766 0.3410
0.1943 0.1996 0.2124 0.3123 0.3123 0.2956 0.2845 0.2702 0.2524 0.2440
0.2404 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.22081672
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399814.86668958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12278973
PAW double counting = 61965.52586683 -60344.90231837
entropy T*S EENTRO = 0.00199332
eigenvalues EBANDS = -2639.22618736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54010802 eV
energy without entropy = -417.54210133 energy(sigma->0) = -417.54077245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8819
total energy-change (2. order) :-0.3421645E-02 (-0.6661859E-05)
number of electron 674.0000012 magnetization -0.0270843
augmentation part 200.1709677 magnetization -0.0250542
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.208810 electrons x Angstroem
Tr[quadrupol] -14398.705557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction 19.339549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24632E-02 rms(broyden)= 0.24627E-02
rms(prec ) = 0.31119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
18.7440 9.6399 3.1775 2.6557 2.2287 2.2287 1.7447 1.7447 1.2296 1.2296
1.1657 1.1657 1.0098 0.7943 0.7943 0.7898 0.7898 0.6312 0.6312 0.5977
0.5977 0.4844 0.0864 0.4111 0.3884 0.3788 0.3560 0.1688 0.1660 0.1768
0.1940 0.1996 0.2114 0.3207 0.3142 0.3049 0.2960 0.2789 0.2702 0.2523
0.2432 0.2418 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.99046070
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399816.98346394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12131246
PAW double counting = 61965.38627042 -60344.76787212
entropy T*S EENTRO = 0.00204770
eigenvalues EBANDS = -2636.87590557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54352966 eV
energy without entropy = -417.54557736 energy(sigma->0) = -417.54421223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7841
total energy-change (2. order) :-0.1182353E-02 (-0.3289477E-05)
number of electron 674.0000012 magnetization -0.0349957
augmentation part 200.1710978 magnetization -0.0266031
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.203138 electrons x Angstroem
Tr[quadrupol] -14398.483349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction 13.359407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22050E-02 rms(broyden)= 0.22048E-02
rms(prec ) = 0.24696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
18.7355 9.8983 3.4676 2.5671 2.2224 2.2224 1.7558 1.7558 1.2375 1.2375
1.2112 1.2112 0.8019 0.8019 0.9496 0.9496 0.8660 0.6397 0.6397 0.5914
0.5914 0.5101 0.0846 0.4476 0.4098 0.3796 0.3796 0.1660 0.1688 0.1767
0.1940 0.1996 0.2107 0.3565 0.3157 0.3157 0.3048 0.2960 0.2758 0.2702
0.2523 0.2429 0.2417 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.01038736
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399818.24930028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12196232
PAW double counting = 61965.51174544 -60344.89730051
entropy T*S EENTRO = 0.00205620
eigenvalues EBANDS = -2629.62788324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54471201 eV
energy without entropy = -417.54676822 energy(sigma->0) = -417.54539741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7133
total energy-change (2. order) :-0.7445406E-03 (-0.1863995E-05)
number of electron 674.0000012 magnetization -0.0261743
augmentation part 200.1711306 magnetization -0.0159951
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.200358 electrons x Angstroem
Tr[quadrupol] -14398.384740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction 10.785370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21064E-02 rms(broyden)= 0.21063E-02
rms(prec ) = 0.24669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
13.8787 7.5722 3.3689 2.6054 2.0852 2.0852 1.4822 1.4822 1.1895 1.1895
0.9700 0.9700 0.7485 0.7485 0.8082 0.8082 0.6239 0.6239 0.6316 0.5388
0.5388 0.0788 0.3874 0.3709 0.3609 0.1660 0.1689 0.1766 0.1937 0.3399
0.3173 0.2985 0.2985 0.2788 0.2714 0.2700 0.2338 0.2442 0.2392 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.43638357
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399818.78818369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12243617
PAW double counting = 61965.74748104 -60345.13486762
entropy T*S EENTRO = 0.00204306
eigenvalues EBANDS = -2626.51436979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54545655 eV
energy without entropy = -417.54749962 energy(sigma->0) = -417.54613758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7275
total energy-change (2. order) :-0.8142048E-03 (-0.2158676E-05)
number of electron 674.0000012 magnetization -0.0195876
augmentation part 200.1712662 magnetization -0.0115169
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.198177 electrons x Angstroem
Tr[quadrupol] -14398.468106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001149 eV
added-field ion interaction 11.850539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11946E-02 rms(broyden)= 0.11944E-02
rms(prec ) = 0.12693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
13.8758 7.9205 3.7087 2.5937 2.1826 2.1826 1.5060 1.5060 1.2076 1.2076
1.1717 0.7785 0.7785 0.8354 0.8354 0.7381 0.7381 0.6571 0.6571 0.0739
0.5230 0.5230 0.5171 0.1660 0.1688 0.1764 0.3815 0.3625 0.3625 0.1938
0.3195 0.3124 0.2986 0.2986 0.2778 0.2715 0.2699 0.2331 0.2392 0.2418
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.50157787
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399819.35174467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12302142
PAW double counting = 61966.03935460 -60345.42800365
entropy T*S EENTRO = 0.00204417
eigenvalues EBANDS = -2627.01614118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54627076 eV
energy without entropy = -417.54831493 energy(sigma->0) = -417.54695215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.4657669E-03 (-0.9806728E-06)
number of electron 674.0000012 magnetization -0.0102140
augmentation part 200.1711530 magnetization -0.0041420
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.196645 electrons x Angstroem
Tr[quadrupol] -14398.517772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001131 eV
added-field ion interaction 12.345649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14979E-02 rms(broyden)= 0.14977E-02
rms(prec ) = 0.19927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
13.8668 8.2418 3.7689 2.5944 2.2362 2.2362 1.4748 1.4748 1.2223 1.2223
1.1607 0.9444 0.9444 0.7445 0.7445 0.7665 0.7665 0.0573 0.6475 0.6475
0.6247 0.5213 0.5213 0.4067 0.3803 0.1660 0.1687 0.1748 0.3623 0.1939
0.3419 0.3179 0.2328 0.2390 0.2445 0.2420 0.3048 0.2999 0.2775 0.2739
0.2739 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99670567
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399819.80692454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12376323
PAW double counting = 61966.31028888 -60345.70014091
entropy T*S EENTRO = 0.00203525
eigenvalues EBANDS = -2627.05608479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54673653 eV
energy without entropy = -417.54877177 energy(sigma->0) = -417.54741494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5572
total energy-change (2. order) :-0.1076840E-03 (-0.3313701E-06)
number of electron 674.0000012 magnetization -0.0088262
augmentation part 200.1709867 magnetization -0.0054696
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.195842 electrons x Angstroem
Tr[quadrupol] -14398.553901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction 12.879558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86446E-03 rms(broyden)= 0.86420E-03
rms(prec ) = 0.10964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
13.8536 8.4373 3.8655 2.6010 2.2516 2.2516 1.4940 1.4940 1.3882 1.3882
1.1485 0.9872 0.9872 0.7604 0.7604 0.7505 0.7505 0.6570 0.6570 0.6743
0.0618 0.5218 0.5218 0.5107 0.3860 0.1688 0.1660 0.1758 0.1937 0.3640
0.3575 0.3384 0.3179 0.2315 0.2389 0.2443 0.2416 0.3034 0.2958 0.2814
0.2613 0.2699 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.53062316
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.00271218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12434255
PAW double counting = 61966.35925692 -60345.74881497
entropy T*S EENTRO = 0.00203035
eigenvalues EBANDS = -2627.39519073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54684421 eV
energy without entropy = -417.54887456 energy(sigma->0) = -417.54752099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.8851211E-04 (-0.1298044E-06)
number of electron 674.0000012 magnetization -0.0049350
augmentation part 200.1710427 magnetization -0.0022034
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.195101 electrons x Angstroem
Tr[quadrupol] -14398.559219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001114 eV
added-field ion interaction 12.830851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54094E-03 rms(broyden)= 0.54053E-03
rms(prec ) = 0.58530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
13.8660 8.8870 3.8510 2.5695 2.3025 2.3025 1.5235 1.5235 1.5481 1.5481
1.1135 0.9881 0.9881 0.7875 0.7875 0.7510 0.7510 0.6786 0.6786 0.6833
0.6833 0.0618 0.5112 0.5112 0.4087 0.3827 0.1660 0.1688 0.1759 0.1937
0.3599 0.3480 0.3184 0.3052 0.3052 0.2971 0.2306 0.2819 0.2733 0.2693
0.2581 0.2388 0.2438 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.48192534
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.12466791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12435442
PAW double counting = 61966.25480936 -60345.64408038
entropy T*S EENTRO = 0.00203025
eigenvalues EBANDS = -2627.22492449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54693272 eV
energy without entropy = -417.54896297 energy(sigma->0) = -417.54760947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4337
total energy-change (2. order) :-0.1655820E-03 (-0.1859216E-06)
number of electron 674.0000012 magnetization -0.0013365
augmentation part 200.1711115 magnetization 0.0003137
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.194553 electrons x Angstroem
Tr[quadrupol] -14398.562326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction 12.794833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44116E-03 rms(broyden)= 0.44068E-03
rms(prec ) = 0.53853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
10.3778 8.3858 3.4508 2.3556 2.3556 1.5425 1.5425 1.5011 1.0348 1.0348
1.0568 1.0568 0.7252 0.7252 0.9417 0.8888 0.7875 0.6866 0.6163 0.0400
0.5184 0.4617 0.4617 0.3898 0.1659 0.1686 0.1938 0.3645 0.3506 0.3191
0.3086 0.3063 0.2278 0.2397 0.2409 0.2494 0.2494 0.2694 0.2755 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.44591286
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.19075839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12419219
PAW double counting = 61966.17575801 -60345.56450604
entropy T*S EENTRO = 0.00203223
eigenvalues EBANDS = -2627.12334985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54709830 eV
energy without entropy = -417.54913054 energy(sigma->0) = -417.54777571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3547
total energy-change (2. order) :-0.3200569E-04 (-0.9403899E-07)
number of electron 674.0000012 magnetization 0.0005496
augmentation part 200.1710677 magnetization 0.0013947
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.194192 electrons x Angstroem
Tr[quadrupol] -14398.537704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction 12.191689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39814E-03 rms(broyden)= 0.39763E-03
rms(prec ) = 0.51403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
10.2938 8.5660 3.4701 2.4752 2.2282 1.7398 1.5445 1.5445 1.0336 1.0336
1.1699 1.1699 0.7261 0.7261 0.8765 0.8765 0.8157 0.6951 0.6090 0.5846
0.0396 0.4616 0.4616 0.3896 0.1660 0.1685 0.3642 0.3517 0.1939 0.3218
0.3092 0.3044 0.2280 0.2765 0.2765 0.2698 0.2637 0.2499 0.2488 0.2411
0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84277370
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.30806419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12449155
PAW double counting = 61966.18769344 -60345.57604600
entropy T*S EENTRO = 0.00203715
eigenvalues EBANDS = -2626.40363665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54713031 eV
energy without entropy = -417.54916746 energy(sigma->0) = -417.54780936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.5307439E-04 (-0.7509094E-07)
number of electron 674.0000012 magnetization 0.0020156
augmentation part 200.1710507 magnetization 0.0023151
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.193921 electrons x Angstroem
Tr[quadrupol] -14398.541127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001100 eV
added-field ion interaction 12.174662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30600E-03 rms(broyden)= 0.30533E-03
rms(prec ) = 0.39824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
10.0371 8.8554 3.4232 2.8382 2.0878 2.0878 1.5412 1.5412 1.0669 1.0669
1.2177 1.2177 0.7243 0.7243 0.8753 0.8753 0.8181 0.7006 0.6205 0.6205
0.0394 0.5216 0.4428 0.4428 0.3888 0.3689 0.1660 0.1685 0.3485 0.1922
0.1964 0.3192 0.3093 0.3061 0.2288 0.2769 0.2739 0.2688 0.2517 0.2501
0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.82574903
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.38050169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12456766
PAW double counting = 61966.15179924 -60345.53979107
entropy T*S EENTRO = 0.00202971
eigenvalues EBANDS = -2626.31465696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54718338 eV
energy without entropy = -417.54921310 energy(sigma->0) = -417.54785995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.4850001E-04 (-0.6728077E-07)
number of electron 674.0000012 magnetization 0.0003570
augmentation part 200.1710162 magnetization 0.0002331
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.193623 electrons x Angstroem
Tr[quadrupol] -14398.544800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction 12.155949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26791E-03 rms(broyden)= 0.26715E-03
rms(prec ) = 0.35223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
10.0267 8.9499 3.4121 3.0962 2.1737 2.1737 1.6221 1.0841 1.0841 1.3562
1.3562 1.0623 1.0623 0.7244 0.7244 0.8760 0.8760 0.7660 0.6799 0.6153
0.5948 0.0424 0.4514 0.4514 0.3926 0.3736 0.1660 0.1680 0.1794 0.3540
0.1936 0.3262 0.3262 0.3093 0.3037 0.2289 0.2766 0.2724 0.2693 0.2413
0.2413 0.2499 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80704014
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.45707142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12464898
PAW double counting = 61966.10737760 -60345.49495028
entropy T*S EENTRO = 0.00203375
eigenvalues EBANDS = -2626.21993135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54723188 eV
energy without entropy = -417.54926564 energy(sigma->0) = -417.54790980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4934008E-04 (-0.4782537E-07)
number of electron 674.0000012 magnetization -0.0022022
augmentation part 200.1710264 magnetization -0.0020690
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.193141 electrons x Angstroem
Tr[quadrupol] -14398.665843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction 14.430710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27733E-03 rms(broyden)= 0.27660E-03
rms(prec ) = 0.39358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
10.0591 9.2456 3.9683 3.1658 2.2517 2.2517 1.6003 1.6003 1.4148 1.0372
1.0372 1.0888 1.0888 0.7216 0.7216 0.8765 0.8378 0.8378 0.6899 0.6117
0.6117 0.0400 0.5330 0.4532 0.4532 0.3899 0.3649 0.1679 0.1660 0.1781
0.1937 0.3454 0.3241 0.2219 0.3100 0.2994 0.3004 0.2753 0.2730 0.2638
0.2494 0.2494 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08180673
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.53411481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12466814
PAW double counting = 61966.05577822 -60345.44326262
entropy T*S EENTRO = 0.00203235
eigenvalues EBANDS = -2628.41780993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54728122 eV
energy without entropy = -417.54931358 energy(sigma->0) = -417.54795867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.2958116E-04 (-0.3617419E-07)
number of electron 674.0000012 magnetization -0.0007530
augmentation part 200.1710475 magnetization -0.0000754
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.192869 electrons x Angstroem
Tr[quadrupol] -14398.726965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction 15.561311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23531E-03 rms(broyden)= 0.23445E-03
rms(prec ) = 0.31771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
10.1270 7.2635 4.0347 3.0812 2.2111 2.2111 1.6469 1.4202 1.1684 1.1684
0.9531 0.9531 0.7655 0.7655 0.6477 0.6477 0.7250 0.0345 0.6533 0.5229
0.5229 0.5052 0.1680 0.1659 0.1811 0.3984 0.3669 0.3669 0.3402 0.3402
0.2225 0.3078 0.2332 0.2903 0.2431 0.2551 0.2551 0.2640 0.2780 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.21241060
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.58259098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12464046
PAW double counting = 61966.03268266 -60345.42024455
entropy T*S EENTRO = 0.00203347
eigenvalues EBANDS = -2629.49986315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54731080 eV
energy without entropy = -417.54934427 energy(sigma->0) = -417.54798863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2518
total energy-change (2. order) :-0.3337729E-05 (-0.1692787E-07)
number of electron 674.0000012 magnetization -0.0007530
augmentation part 200.1710475 magnetization -0.0000754
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.192739 electrons x Angstroem
Tr[quadrupol] -14398.757649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction 16.125838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.77693880
Ewald energy TEWEN = 349985.63298738
-Hartree energ DENC = -399820.62175660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12474184
PAW double counting = 61966.04507503 -60345.43268984
entropy T*S EENTRO = 0.00203319
eigenvalues EBANDS = -2630.02527724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54731414 eV
energy without entropy = -417.54934733 energy(sigma->0) = -417.54799187
--------------------------------------------------------------------------------------------------------
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 -74.0112 2 -74.0091 3 -74.0126 4 -74.0062 5 -74.0083
6 -73.9899 7 -74.0080 8 -74.0081 9 -73.9901 10 -74.0059
11 -74.0069 12 -74.0064 13 -73.9907 14 -74.0039 15 -74.0060
16 -73.9916 17 -74.5172 18 -74.5109 19 -74.5192 20 -74.5037
21 -74.5147 22 -74.5051 23 -74.5116 24 -74.4836 25 -74.5176
26 -74.5209 27 -74.5048 28 -74.4893 29 -74.5317 30 -74.5241
31 -74.4849 32 -74.5264 33 -74.4905 34 -74.4791 35 -74.5062
36 -74.4920 37 -74.4878 38 -74.4942 39 -74.4950 40 -74.4883
41 -74.4918 42 -74.5014 43 -74.4992 44 -74.4953 45 -74.4939
46 -74.4990 47 -74.4959 48 -74.4864 49 -74.0401 50 -73.9625
51 -74.2853 52 -73.9711 53 -73.9712 54 -73.9892 55 -73.9654
56 -74.0030 57 -73.9644 58 -73.9683 59 -73.9843 60 -73.9975
61 -73.9987 62 -73.9827 63 -74.0060 64 -73.9973 65 -41.3688
66 -41.1856 67 -40.0686 68 -40.7544 69 -78.0100 70 -77.2850
71 -75.8941 72 -75.9817 73 -94.2713
E-fermi : -0.3276 XC(G=0): -5.1569 alpha+bet : -5.3599
Fermi energy: -0.3276127449
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9934 1.00000
2 -22.4105 1.00000
3 -21.6390 1.00000
4 -20.3690 1.00000
5 -10.3237 1.00000
6 -10.0534 1.00000
7 -9.9465 1.00000
8 -9.6410 1.00000
9 -8.5937 1.00000
10 -8.1165 1.00000
11 -8.1114 1.00000
12 -8.1096 1.00000
13 -8.1065 1.00000
14 -8.1005 1.00000
15 -8.0995 1.00000
16 -7.6634 1.00000
17 -7.4612 1.00000
18 -7.4161 1.00000
19 -7.1902 1.00000
20 -7.1762 1.00000
21 -7.1727 1.00000
22 -7.0874 1.00000
23 -7.0340 1.00000
24 -7.0309 1.00000
25 -7.0296 1.00000
26 -7.0227 1.00000
27 -7.0216 1.00000
28 -7.0195 1.00000
29 -7.0177 1.00000
30 -7.0164 1.00000
31 -6.7870 1.00000
32 -6.5714 1.00000
33 -6.5683 1.00000
34 -6.5585 1.00000
35 -6.2817 1.00000
36 -6.2741 1.00000
37 -6.2733 1.00000
38 -6.2672 1.00000
39 -6.2660 1.00000
40 -6.2647 1.00000
41 -6.2627 1.00000
42 -6.2593 1.00000
43 -6.2583 1.00000
44 -6.2571 1.00000
45 -6.2563 1.00000
46 -6.2552 1.00000
47 -6.2542 1.00000
48 -6.2526 1.00000
49 -6.2491 1.00000
50 -6.1776 1.00000
51 -6.1712 1.00000
52 -6.1682 1.00000
53 -6.1365 1.00000
54 -6.1182 1.00000
55 -6.1078 1.00000
56 -6.1035 1.00000
57 -6.1004 1.00000
58 -6.0973 1.00000
59 -6.0861 1.00000
60 -6.0529 1.00000
61 -5.9425 1.00000
62 -5.9111 1.00000
63 -5.9073 1.00000
64 -5.9062 1.00000
65 -5.9011 1.00000
66 -5.8942 1.00000
67 -5.8145 1.00000
68 -5.7856 1.00000
69 -5.7825 1.00000
70 -5.7799 1.00000
71 -5.7775 1.00000
72 -5.7762 1.00000
73 -5.7249 1.00000
74 -5.4388 1.00000
75 -5.4325 1.00000
76 -5.4304 1.00000
77 -5.4291 1.00000
78 -5.4278 1.00000
79 -5.4258 1.00000
80 -5.3662 1.00000
81 -5.3462 1.00000
82 -5.3418 1.00000
83 -5.2866 1.00000
84 -5.2767 1.00000
85 -5.2740 1.00000
86 -5.2734 1.00000
87 -5.2719 1.00000
88 -5.2504 1.00000
89 -5.2383 1.00000
90 -5.2377 1.00000
91 -5.2342 1.00000
92 -5.2311 1.00000
93 -5.2259 1.00000
94 -5.2227 1.00000
95 -4.9505 1.00000
96 -4.8440 1.00000
97 -4.8306 1.00000
98 -4.8279 1.00000
99 -4.8233 1.00000
100 -4.8191 1.00000
101 -4.7938 1.00000
102 -4.7743 1.00000
103 -4.7733 1.00000
104 -4.7680 1.00000
105 -4.7661 1.00000
106 -4.7637 1.00000
107 -4.7618 1.00000
108 -4.7599 1.00000
109 -4.7561 1.00000
110 -4.7555 1.00000
111 -4.7516 1.00000
112 -4.7464 1.00000
113 -4.7018 1.00000
114 -4.6292 1.00000
115 -4.6231 1.00000
116 -4.6204 1.00000
117 -4.6169 1.00000
118 -4.6150 1.00000
119 -4.5489 1.00000
120 -4.3518 1.00000
121 -4.3392 1.00000
122 -4.3374 1.00000
123 -4.3353 1.00000
124 -4.3289 1.00000
125 -4.3262 1.00000
126 -4.3233 1.00000
127 -4.3200 1.00000
128 -4.3039 1.00000
129 -4.2473 1.00000
130 -4.2388 1.00000
131 -4.2320 1.00000
132 -4.2179 1.00000
133 -4.1891 1.00000
134 -4.1785 1.00000
135 -4.1708 1.00000
136 -4.1677 1.00000
137 -4.1639 1.00000
138 -4.1614 1.00000
139 -4.1225 1.00000
140 -4.0308 1.00000
141 -4.0235 1.00000
142 -4.0183 1.00000
143 -4.0162 1.00000
144 -4.0130 1.00000
145 -4.0054 1.00000
146 -4.0026 1.00000
147 -3.9999 1.00000
148 -3.9846 1.00000
149 -3.8935 1.00000
150 -3.8918 1.00000
151 -3.7986 1.00000
152 -3.7942 1.00000
153 -3.7903 1.00000
154 -3.7873 1.00000
155 -3.7835 1.00000
156 -3.7686 1.00000
157 -3.7082 1.00000
158 -3.7015 1.00000
159 -3.6981 1.00000
160 -3.5586 1.00000
161 -3.5436 1.00000
162 -3.5425 1.00000
163 -3.5405 1.00000
164 -3.5378 1.00000
165 -3.5293 1.00000
166 -3.4675 1.00000
167 -3.4563 1.00000
168 -3.4464 1.00000
169 -3.4442 1.00000
170 -3.4334 1.00000
171 -3.4298 1.00000
172 -3.4250 1.00000
173 -3.4232 1.00000
174 -3.3804 1.00000
175 -3.3748 1.00000
176 -3.3650 1.00000
177 -3.3553 1.00000
178 -3.3506 1.00000
179 -3.3481 1.00000
180 -3.3471 1.00000
181 -3.3453 1.00000
182 -3.3431 1.00000
183 -3.3414 1.00000
184 -3.3389 1.00000
185 -3.3355 1.00000
186 -3.3344 1.00000
187 -3.3325 1.00000
188 -3.3300 1.00000
189 -3.3258 1.00000
190 -3.3210 1.00000
191 -3.3209 1.00000
192 -3.3176 1.00000
193 -3.3055 1.00000
194 -3.2286 1.00000
195 -3.2082 1.00000
196 -3.2066 1.00000
197 -3.2004 1.00000
198 -3.1955 1.00000
199 -3.1942 1.00000
200 -3.1856 1.00000
201 -3.1502 1.00000
202 -3.1465 1.00000
203 -3.1372 1.00000
204 -3.1267 1.00000
205 -3.1254 1.00000
206 -3.0984 1.00000
207 -3.0886 1.00000
208 -3.0488 1.00000
209 -3.0465 1.00000
210 -3.0406 1.00000
211 -3.0225 1.00000
212 -3.0207 1.00000
213 -3.0178 1.00000
214 -3.0024 1.00000
215 -2.9835 1.00000
216 -2.9228 1.00000
217 -2.7106 1.00000
218 -2.6433 1.00000
219 -2.6386 1.00000
220 -2.6365 1.00000
221 -2.6364 1.00000
222 -2.6323 1.00000
223 -2.6272 1.00000
224 -2.5664 1.00000
225 -2.5647 1.00000
226 -2.5620 1.00000
227 -2.5598 1.00000
228 -2.5591 1.00000
229 -2.5555 1.00000
230 -2.5306 1.00000
231 -2.5273 1.00000
232 -2.5224 1.00000
233 -2.4552 1.00000
234 -2.4464 1.00000
235 -2.4220 1.00000
236 -2.3766 1.00000
237 -2.3724 1.00000
238 -2.3671 1.00000
239 -2.3645 1.00000
240 -2.3627 1.00000
241 -2.3522 1.00000
242 -2.2849 1.00000
243 -2.2712 1.00000
244 -2.2666 1.00000
245 -2.2633 1.00000
246 -2.2601 1.00000
247 -2.1667 1.00000
248 -2.0009 1.00000
249 -1.9931 1.00000
250 -1.9900 1.00000
251 -1.9715 1.00000
252 -1.9705 1.00000
253 -1.9687 1.00000
254 -1.9232 1.00000
255 -1.9110 1.00000
256 -1.9061 1.00000
257 -1.8949 1.00000
258 -1.8832 1.00000
259 -1.8796 1.00000
260 -1.8776 1.00000
261 -1.8760 1.00000
262 -1.8476 1.00000
263 -1.8455 1.00000
264 -1.8446 1.00000
265 -1.8420 1.00000
266 -1.8405 1.00000
267 -1.8349 1.00000
268 -1.8108 1.00000
269 -1.6961 1.00000
270 -1.6888 1.00000
271 -1.6871 1.00000
272 -1.6726 1.00000
273 -1.6583 1.00000
274 -1.6557 1.00000
275 -1.6164 1.00000
276 -1.6068 1.00000
277 -1.5999 1.00000
278 -1.5961 1.00000
279 -1.5813 1.00000
280 -1.5638 1.00000
281 -1.5526 1.00000
282 -1.5458 1.00000
283 -1.5420 1.00000
284 -1.5387 1.00000
285 -1.5369 1.00000
286 -1.5302 1.00000
287 -1.5181 1.00000
288 -1.4076 1.00000
289 -1.4059 1.00000
290 -1.3934 1.00000
291 -1.3904 1.00000
292 -1.3868 1.00000
293 -1.3845 1.00000
294 -1.3624 1.00000
295 -1.2902 1.00000
296 -1.2855 1.00000
297 -1.2743 1.00000
298 -1.0993 1.00000
299 -1.0948 1.00000
300 -1.0680 1.00000
301 -0.8970 1.00000
302 -0.8881 1.00000
303 -0.8681 1.00000
304 -0.8626 1.00000
305 -0.8595 1.00000
306 -0.8564 1.00000
307 -0.8123 1.00000
308 -0.8099 1.00000
309 -0.7788 1.00000
310 -0.6738 1.00000
311 -0.6673 1.00000
312 -0.6648 1.00000
313 -0.6583 1.00000
314 -0.6561 1.00000
315 -0.5921 1.00000
316 -0.5609 1.00000
317 -0.5517 1.00000
318 -0.4913 1.00002
319 -0.4661 1.00032
320 -0.4639 1.00040
321 -0.4567 1.00079
322 -0.3586 0.92911
323 -0.3505 0.84645
324 -0.3053 0.16102
325 -0.3029 0.13302
326 -0.2893 0.01938
327 -0.2867 0.00533
328 -0.2843 -0.00498
329 -0.2835 -0.00814
330 -0.2822 -0.01270
331 -0.2793 -0.02120
332 -0.2772 -0.02605
333 -0.2765 -0.02737
334 -0.2745 -0.03046
335 -0.2562 -0.03068
336 -0.2360 -0.01324
337 -0.2334 -0.01140
338 -0.2312 -0.01000
339 -0.0855 -0.00000
340 -0.0783 -0.00000
341 -0.0695 -0.00000
342 -0.0624 -0.00000
343 -0.0585 -0.00000
344 -0.0550 -0.00000
345 -0.0518 -0.00000
346 -0.0513 -0.00000
347 -0.0337 -0.00000
348 -0.0322 -0.00000
349 -0.0289 -0.00000
350 -0.0250 -0.00000
351 -0.0230 -0.00000
352 -0.0202 -0.00000
353 0.1087 -0.00000
354 0.2379 -0.00000
355 0.2412 -0.00000
356 0.2466 -0.00000
357 0.2660 -0.00000
358 0.2675 -0.00000
359 0.2756 -0.00000
360 0.3740 -0.00000
361 0.6118 -0.00000
362 0.6155 -0.00000
363 0.6651 -0.00000
364 1.7270 0.00000
365 1.7284 0.00000
366 1.7305 0.00000
367 1.7325 0.00000
368 1.7336 0.00000
369 1.7343 0.00000
370 1.9041 0.00000
371 2.0096 0.00000
372 2.0340 0.00000
373 2.0469 0.00000
374 2.0612 0.00000
375 2.0639 0.00000
376 2.0717 0.00000
377 2.0782 0.00000
378 2.1446 0.00000
379 2.2353 0.00000
380 2.2485 0.00000
381 2.2532 0.00000
382 2.2640 0.00000
383 2.2698 0.00000
384 2.2820 0.00000
385 2.3198 0.00000
386 2.3990 0.00000
387 2.4075 0.00000
388 2.4387 0.00000
389 2.7434 0.00000
390 2.7495 0.00000
391 2.7559 0.00000
392 3.3491 0.00000
393 3.3747 0.00000
394 3.3790 0.00000
395 3.3864 0.00000
396 3.4036 0.00000
397 3.4835 0.00000
398 4.1023 0.00000
399 4.1910 0.00000
400 4.2601 0.00000
401 4.3586 0.00000
402 4.3796 0.00000
403 4.4566 0.00000
404 4.6859 0.00000
405 5.1247 0.00000
406 5.1752 0.00000
407 5.1954 0.00000
408 5.2155 0.00000
409 5.2402 0.00000
410 5.2568 0.00000
411 5.2812 0.00000
412 5.3465 0.00000
413 5.4740 0.00000
414 5.5869 0.00000
415 5.6282 0.00000
416 5.6875 0.00000
417 5.7357 0.00000
418 5.7663 0.00000
419 5.7939 0.00000
420 5.9115 0.00000
421 5.9521 0.00000
422 6.0229 0.00000
423 6.0904 0.00000
424 6.1975 0.00000
425 6.2528 0.00000
426 6.2921 0.00000
427 6.3115 0.00000
428 6.3545 0.00000
429 6.3907 0.00000
430 6.5264 0.00000
431 6.6933 0.00000
432 6.7808 0.00000
433 6.7939 0.00000
434 6.8340 0.00000
435 6.8654 0.00000
436 6.9425 0.00000
437 7.0094 0.00000
438 7.0420 0.00000
439 7.0583 0.00000
440 7.0757 0.00000
441 7.0969 0.00000
442 7.1597 0.00000
443 7.2291 0.00000
444 7.2984 0.00000
445 7.3261 0.00000
446 7.3834 0.00000
447 7.4198 0.00000
448 7.5011 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9933 1.00000
2 -22.4103 1.00000
3 -21.6389 1.00000
4 -20.3689 1.00000
5 -10.3234 1.00000
6 -10.0532 1.00000
7 -9.7039 1.00000
8 -9.6401 1.00000
9 -9.0234 1.00000
10 -8.4153 1.00000
11 -8.4123 1.00000
12 -8.3541 1.00000
13 -7.7417 1.00000
14 -7.6336 1.00000
15 -7.5227 1.00000
16 -7.5200 1.00000
17 -7.3924 1.00000
18 -7.2218 1.00000
19 -7.2051 1.00000
20 -7.1903 1.00000
21 -7.1826 1.00000
22 -7.1811 1.00000
23 -7.0161 1.00000
24 -7.0052 1.00000
25 -6.9497 1.00000
26 -6.8727 1.00000
27 -6.8463 1.00000
28 -6.8414 1.00000
29 -6.7987 1.00000
30 -6.7815 1.00000
31 -6.7686 1.00000
32 -6.6818 1.00000
33 -6.6644 1.00000
34 -6.6388 1.00000
35 -6.5649 1.00000
36 -6.5590 1.00000
37 -6.5500 1.00000
38 -6.4563 1.00000
39 -6.4451 1.00000
40 -6.4407 1.00000
41 -6.4213 1.00000
42 -6.4167 1.00000
43 -6.3167 1.00000
44 -6.3115 1.00000
45 -6.2961 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66423
E6 (eV) : -19.9015
E8 (eV) : -17.7627
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385604.63550384830.69252************ -219.91409 307.80360 159.95750
Hartree395742.54088395138.22246************ -92.05619 207.65485 185.63095
E(xc) -2991.21327 -2991.91196 -3010.72575 -0.52245 0.37781 -0.18243
Local ************************799330.34454 284.69821 -508.67906 -355.05972
n-local 310.64269 309.75633 247.41290 -0.39999 0.47105 -0.80065
augment 3336.16523 3337.14592 3449.66049 1.29904 -0.83202 0.54679
Kinetic 9855.06975 9861.25320 10172.01536 27.31228 -7.21709 10.81101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63618 -39.57079 -26.57229 0.00121 -0.01829 -0.03474
-------------------------------------------------------------------------------------
Total -64.39446 -64.69908 5.76074 0.41803 -0.43916 0.86870
in kB -33.36000 -33.51781 2.98439 0.21656 -0.22751 0.45003
external pressure = -21.30 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.898E+00 0.237E+00 0.287E+04 -.866E+00 -.240E+00 -.287E+04 -.250E-01 -.314E-02 -.115E+01 0.285E-03 0.527E-03 -.241E-02
0.964E+00 0.355E+00 0.287E+04 -.965E+00 -.350E+00 -.287E+04 -.752E-03 -.317E-02 -.108E+01 0.517E-03 0.569E-03 -.217E-02
0.561E+00 -.249E+00 0.105E+04 -.564E+00 0.232E+00 -.105E+04 -.124E-02 -.299E-02 -.269E+00 0.230E-03 -.477E-03 -.799E-02
-.185E+01 -.491E+00 0.105E+04 0.187E+01 0.496E+00 -.105E+04 -.114E-01 0.146E-02 -.257E+00 -.243E-04 0.209E-03 -.788E-02
-.192E+01 -.153E+01 0.105E+04 0.191E+01 0.153E+01 -.105E+04 0.440E-02 -.138E-01 -.228E+00 -.406E-03 -.465E-03 -.812E-02
0.262E+01 0.408E+00 0.105E+04 -.261E+01 -.420E+00 -.105E+04 0.336E-01 -.227E-01 -.156E+00 0.591E-03 0.354E-04 -.733E-02
0.335E+00 0.193E+01 0.105E+04 -.362E+00 -.191E+01 -.105E+04 0.123E-01 -.211E-01 -.262E+00 -.836E-04 0.192E-03 -.783E-02
0.331E+01 0.221E+01 0.105E+04 -.331E+01 -.218E+01 -.105E+04 -.197E-01 0.115E-01 -.185E+00 0.159E-03 0.767E-03 -.726E-02
0.428E-01 -.477E+00 0.105E+04 -.248E-01 0.512E+00 -.105E+04 -.178E-02 -.342E-01 -.259E+00 0.478E-04 -.179E-03 -.757E-02
-.117E+01 -.346E-01 0.105E+04 0.125E+01 0.848E-01 -.105E+04 -.138E-01 -.175E-01 -.273E+00 0.380E-03 0.431E-03 -.747E-02
-.289E+01 -.920E+00 0.106E+04 0.289E+01 0.943E+00 -.106E+04 0.171E-01 -.104E-01 -.270E+00 -.572E-03 0.276E-03 -.816E-02
-.779E+00 -.345E+01 0.106E+04 0.784E+00 0.343E+01 -.106E+04 0.774E-02 0.193E-01 -.289E+00 -.173E-03 -.805E-03 -.799E-02
0.212E+01 -.514E+00 0.106E+04 -.214E+01 0.501E+00 -.106E+04 -.206E-01 -.133E-01 -.167E+00 0.542E-05 0.194E-03 -.776E-02
0.199E+01 -.732E+00 0.106E+04 -.200E+01 0.683E+00 -.105E+04 0.984E-02 -.103E-01 -.257E+00 0.349E-03 -.788E-03 -.790E-02
-.298E+01 0.213E+01 0.106E+04 0.297E+01 -.212E+01 -.105E+04 0.274E-01 -.346E-01 -.304E+00 -.278E-03 0.397E-03 -.817E-02
-.357E+00 0.136E+01 0.105E+04 0.349E+00 -.134E+01 -.105E+04 0.216E-01 -.899E-02 -.270E+00 0.169E-04 -.986E-04 -.816E-02
0.734E+00 0.279E+01 0.106E+04 -.798E+00 -.277E+01 -.106E+04 0.141E-01 -.813E-02 -.265E+00 -.259E-03 0.758E-03 -.796E-02
-.152E+00 -.140E+01 0.105E+04 0.165E+00 0.141E+01 -.105E+04 -.124E-01 -.514E-02 -.269E+00 0.188E-04 -.448E-03 -.800E-02
0.274E+01 0.125E+02 -.759E+03 -.296E+01 -.124E+02 0.759E+03 0.209E+00 -.109E+00 0.110E+00 -.689E-03 0.495E-03 -.817E-02
0.113E+02 -.113E+02 -.770E+03 -.113E+02 0.112E+02 0.770E+03 0.413E-02 0.160E+00 0.196E+00 -.758E-04 -.600E-03 -.816E-02
0.152E+02 0.813E+01 -.789E+03 -.149E+02 -.796E+01 0.789E+03 -.278E+00 -.163E+00 0.251E-01 0.377E-03 0.316E-03 -.743E-02
0.571E+01 -.477E+01 -.779E+03 -.569E+01 0.477E+01 0.779E+03 -.205E-01 0.113E-02 0.426E+00 0.714E-03 -.563E-03 -.764E-02
-.187E+01 0.138E+02 -.775E+03 0.191E+01 -.138E+02 0.775E+03 -.438E-01 -.250E-01 0.506E+00 -.444E-03 0.340E-03 -.794E-02
-.745E+00 -.404E+00 -.787E+03 0.763E+00 0.406E+00 0.787E+03 -.123E-01 0.558E-02 0.453E+00 -.164E-03 -.138E-03 -.764E-02
0.406E+01 0.108E+02 -.778E+03 -.406E+01 -.108E+02 0.778E+03 0.132E-03 0.379E-02 0.423E+00 -.381E-03 0.697E-03 -.738E-02
0.493E+01 -.486E+01 -.779E+03 -.489E+01 0.486E+01 0.779E+03 -.439E-01 0.551E-02 0.517E+00 0.242E-03 -.790E-03 -.787E-02
-.109E+02 -.721E+01 -.776E+03 0.109E+02 0.720E+01 0.776E+03 0.718E-02 0.282E-02 0.434E+00 -.699E-04 0.334E-04 -.818E-02
-.129E+02 0.878E+01 -.754E+03 0.129E+02 -.885E+01 0.753E+03 0.152E-02 0.725E-01 0.520E+00 -.513E-03 0.455E-03 -.833E-02
-.617E+01 -.121E+02 -.747E+03 0.615E+01 0.122E+02 0.746E+03 0.137E-01 -.149E-01 0.396E+00 -.572E-03 -.149E-03 -.856E-02
-.374E+01 0.378E+01 -.777E+03 0.378E+01 -.381E+01 0.777E+03 -.377E-01 0.396E-01 0.517E+00 0.807E-03 0.307E-03 -.761E-02
-.534E+01 -.847E+01 -.781E+03 0.534E+01 0.846E+01 0.781E+03 -.438E-02 0.148E-01 0.448E+00 -.198E-03 0.111E-04 -.782E-02
0.165E+01 0.126E+01 -.783E+03 -.169E+01 -.122E+01 0.783E+03 0.313E-01 -.363E-01 0.500E+00 0.644E-03 0.330E-03 -.722E-02
0.109E+01 -.132E+02 -.770E+03 -.116E+01 0.132E+02 0.770E+03 0.621E-01 -.226E-01 0.543E+00 0.122E-03 -.687E-03 -.803E-02
-.387E+01 0.418E+01 -.789E+03 0.387E+01 -.418E+01 0.789E+03 0.906E-02 0.882E-02 0.371E+00 0.184E-03 -.742E-04 -.776E-02
-.360E+02 0.217E+02 -.242E+04 0.365E+02 -.218E+02 0.242E+04 -.464E+00 0.943E-01 0.992E+00 -.484E-03 0.263E-04 -.311E-02
0.614E+01 0.771E+02 -.257E+04 -.597E+01 -.775E+02 0.256E+04 -.178E+00 0.357E+00 0.982E+00 -.855E-03 -.401E-04 -.256E-02
0.598E+02 0.238E+02 -.244E+04 -.600E+02 -.240E+02 0.244E+04 0.190E+00 0.161E+00 0.205E+01 -.766E-03 -.273E-03 -.287E-02
-.309E+02 0.535E+02 -.260E+04 0.309E+02 -.535E+02 0.260E+04 -.343E-02 0.355E-01 0.678E+00 0.472E-04 -.145E-03 -.218E-02
0.105E+02 -.822E+02 -.252E+04 -.104E+02 0.826E+02 0.252E+04 -.177E+00 -.429E+00 0.825E+00 -.336E-03 -.338E-04 -.297E-02
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.173E-01 0.624E-02 0.921E+00 0.216E-03 -.167E-03 -.215E-02
0.427E+02 -.473E+02 -.258E+04 -.429E+02 0.476E+02 0.258E+04 0.145E+00 -.251E+00 0.725E+00 -.163E-03 -.563E-03 -.262E-02
0.181E+01 0.113E+02 -.263E+04 -.180E+01 -.113E+02 0.263E+04 -.477E-02 0.279E-01 0.945E+00 -.256E-03 -.314E-03 -.205E-02
0.310E+02 0.397E+02 -.261E+04 -.311E+02 -.400E+02 0.260E+04 0.183E+00 0.353E+00 0.118E+01 -.137E-03 0.208E-03 -.243E-02
0.342E+02 0.737E+01 -.260E+04 -.346E+02 -.736E+01 0.260E+04 0.372E+00 -.116E-01 0.107E+01 0.632E-03 -.262E-03 -.253E-02
-.708E+01 0.169E+02 -.263E+04 0.707E+01 -.169E+02 0.263E+04 0.103E-02 -.836E-03 0.968E+00 0.963E-03 0.527E-04 -.202E-02
-.532E+02 0.103E+02 -.258E+04 0.533E+02 -.103E+02 0.258E+04 -.910E-01 -.440E-02 0.806E+00 0.626E-03 0.255E-04 -.237E-02
-.562E+01 0.159E+01 -.263E+04 0.562E+01 -.165E+01 0.263E+04 -.540E-02 0.560E-01 0.981E+00 -.313E-03 0.467E-03 -.214E-02
-.433E+02 -.569E+02 -.257E+04 0.434E+02 0.569E+02 0.257E+04 -.237E-01 0.159E-01 0.525E+00 0.865E-04 0.470E-03 -.257E-02
-.950E+00 -.317E+02 -.262E+04 0.983E+00 0.317E+02 0.262E+04 -.324E-01 0.182E-01 0.951E+00 0.357E-03 0.627E-03 -.226E-02
-.112E+02 -.212E+02 -.262E+04 0.112E+02 0.212E+02 0.262E+04 0.324E-01 -.281E-03 0.976E+00 0.432E-03 -.558E-04 -.223E-02
-.477E+02 0.889E+02 -.271E+03 0.518E+02 -.960E+02 0.269E+03 -.397E+01 0.700E+01 0.170E+01 -.130E-05 -.491E-04 0.185E-03
-.464E+02 -.675E+02 -.250E+03 0.502E+02 0.737E+02 0.245E+03 -.368E+01 -.582E+01 0.426E+01 0.321E-05 0.195E-04 0.171E-03
-.376E+02 0.166E+01 -.314E+03 0.446E+02 -.144E+01 0.316E+03 -.712E+01 -.232E+00 -.176E+01 -.189E-04 -.226E-04 0.180E-03
0.521E+02 -.798E+02 -.324E+03 -.556E+02 0.872E+02 0.325E+03 0.348E+01 -.735E+01 -.142E+01 -.777E-04 0.282E-04 0.176E-03
0.552E+01 0.304E+02 -.168E+04 -.364E+02 -.254E+02 0.171E+04 0.304E+02 -.507E+01 -.245E+02 -.115E-03 -.111E-03 0.104E-02
0.141E+03 0.602E+02 -.187E+04 -.160E+03 -.973E+02 0.186E+04 0.187E+02 0.370E+02 0.382E+01 -.445E-03 -.212E-03 0.113E-02
-.322E+03 0.341E+02 -.145E+04 0.372E+03 -.368E+02 0.144E+04 -.490E+02 0.312E+01 0.630E+01 0.204E-03 -.101E-03 0.138E-02
0.139E+03 -.238E+03 -.143E+04 -.161E+03 0.277E+03 0.145E+04 0.228E+02 -.394E+02 -.179E+02 -.158E-03 0.157E-03 0.155E-02
0.967E+02 0.167E+03 -.147E+04 -.102E+03 -.176E+03 0.147E+04 0.452E+01 0.884E+01 -.148E+01 -.183E-04 -.125E-03 0.138E-02
-----------------------------------------------------------------------------------------------
-.161E+02 0.176E+01 0.317E+02 0.284E-13 0.227E-12 0.227E-11 0.161E+02 -.176E+01 -.314E+02 -.590E-03 -.407E-03 -.321E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07961 6.39833 29.04918 -0.005672 0.005380 -0.157100
9.69407 8.79818 29.04857 -0.000626 -0.003571 -0.156898
8.30854 6.39843 29.04893 0.003829 0.005165 -0.157545
6.92230 8.79883 29.04735 -0.001641 0.003187 -0.182918
12.46570 3.99755 29.05100 -0.007924 -0.002797 -0.149214
11.07967 1.59748 29.04863 -0.017542 -0.004813 -0.182867
9.69424 3.99748 29.04806 -0.001892 -0.002314 -0.181524
2.76483 1.59763 29.05141 -0.007837 -0.000534 -0.152325
15.23713 8.79915 29.04742 -0.002073 0.018360 -0.176092
13.85120 6.39829 29.04959 -0.003911 0.012235 -0.151247
12.46568 8.79843 29.04801 0.000267 0.003824 -0.178303
5.53628 6.39847 29.04869 0.001549 0.010141 -0.152009
8.30863 1.59685 29.04839 0.014180 -0.005170 -0.182205
6.92243 3.99735 29.04863 0.008279 -0.000522 -0.150326
5.53638 1.59694 29.05060 0.006816 -0.004992 -0.151775
4.15020 3.99743 29.05071 -0.001977 0.001584 -0.168315
12.46571 7.19721 2.27066 -0.004394 -0.020379 0.132223
11.08068 4.79768 2.27083 0.012109 0.006663 0.124982
9.69446 7.19764 2.27184 0.001954 -0.006693 0.167565
13.85320 4.79651 2.27546 0.038345 -0.034883 0.228184
11.07962 9.59796 2.27086 -0.015152 -0.005252 0.128515
4.15091 2.39869 2.27653 -0.018684 0.037025 0.209057
8.30928 9.59867 2.27014 0.016137 0.000517 0.118712
12.46949 2.39885 2.27460 0.068545 0.032947 0.177945
8.30866 4.79747 2.26879 0.007346 0.012925 0.116500
6.92288 7.19827 2.26875 0.012443 -0.000922 0.121874
5.53570 4.79688 2.27177 -0.043570 -0.025587 0.192737
15.23742 7.19646 2.26963 -0.000585 -0.059752 0.149177
9.69517 2.39684 2.27046 0.018478 -0.022721 0.122851
13.85193 9.59887 2.27022 0.013926 0.009888 0.122663
6.92067 2.39771 2.27095 -0.049973 0.016821 0.143180
16.62396 9.59973 2.26892 0.000270 0.011892 0.113108
5.52692 3.19584 4.54124 -0.006134 0.000311 0.010596
4.15286 5.58738 4.54481 0.001698 0.001676 0.018790
2.77882 3.19978 4.55979 0.004610 0.004904 0.026249
12.46610 5.59365 4.52958 0.002099 -0.001841 0.031303
6.92764 0.79397 4.52313 0.000636 0.006450 0.028215
11.08428 7.99336 4.52657 0.005834 0.006657 0.022602
4.15166 0.78847 4.52821 0.001050 0.007870 0.032265
13.85681 7.99537 4.52038 0.001752 0.001354 0.029627
9.69608 5.58992 4.52898 0.001533 -0.005759 0.019311
8.31468 3.18633 4.51486 -0.002437 0.000611 0.029967
6.92755 5.59829 4.51933 -0.004713 -0.004486 0.031092
11.08596 3.19000 4.52288 -0.002908 0.000923 0.033236
8.30874 7.99434 4.52626 -0.005242 0.004552 0.024597
1.37992 0.79561 4.52282 -0.002172 0.003509 0.026470
5.53528 7.99926 4.51616 -0.003625 -0.001058 0.031649
9.69719 0.79265 4.53174 0.000638 0.004372 0.023338
6.94578 3.98482 6.78067 0.007248 0.006364 -0.016004
5.54708 1.56456 6.82064 -0.004533 0.019213 -0.000846
4.14729 3.98324 6.89071 0.014286 -0.010006 -0.083903
8.31514 1.58267 6.83806 -0.001822 0.012029 -0.006171
5.55135 6.40933 6.81085 -0.002965 -0.022657 0.009818
15.24105 8.79039 6.83081 0.002110 0.007658 -0.019052
13.84297 6.40460 6.82338 0.005841 -0.008564 -0.006142
12.47076 8.78644 6.82928 -0.002401 0.001640 -0.019145
2.75929 1.56601 6.82621 0.005890 0.013219 -0.002023
12.44722 3.98916 6.82884 0.011676 -0.001055 -0.010315
11.08199 1.58551 6.83238 -0.008584 -0.001365 -0.013519
9.70192 3.98610 6.83175 -0.019355 0.005305 -0.005413
9.69787 8.78139 6.83092 -0.004650 0.001644 -0.018874
8.31744 6.39065 6.83865 -0.016120 -0.016778 0.013222
6.92613 8.78736 6.82746 0.000081 -0.002015 -0.020571
11.07968 6.38912 6.83322 -0.002803 0.001144 -0.019289
7.31734 3.40728 9.53818 0.085572 -0.125014 -0.074550
7.29117 4.92499 9.22406 0.194548 0.299358 -0.352726
5.20598 4.18171 9.37798 -0.102685 -0.005848 -0.088491
3.84784 5.00040 9.30945 -0.026164 -0.000981 0.039365
6.83248 4.23318 9.74885 -0.458895 -0.092039 -1.073970
4.23469 4.11808 9.13837 -0.156264 -0.037086 0.005331
8.53185 4.43793 11.73815 0.394832 0.398040 0.195784
6.46098 5.69469 12.42769 0.377018 0.029938 -0.500294
7.09665 4.48228 11.92735 -0.325502 -0.489843 1.909858
-----------------------------------------------------------------------------------
total drift: 0.001022 0.000708 -0.002792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2115435237 eV
energy without entropy= -455.2135767137 energy(sigma->0) = -455.21222125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.217 7.203 7.796
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.217 7.203 7.796
9 0.376 0.216 7.206 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.275 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.378 0.223 7.215 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.237 7.169 7.760
52 0.376 0.215 7.204 7.795
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.151 0.618 0.351 2.120
66 1.150 0.634 0.351 2.135
67 1.138 0.708 0.336 2.182
68 1.167 0.623 0.349 2.139
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.622 0.000 0.777
73 0.524 0.691 0.114 1.330
--------------------------------------------------
tot 29.45 21.51 462.35 513.31
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): 6425.143
User time (sec): 5070.974
System time (sec): 1354.170
Elapsed time (sec): 6437.782
Maximum memory used (kb): 219112.
Average memory used (kb): N/A
Minor page faults: 237012
Major page faults: 0
Voluntary context switches: 3886