./iterations/neb1_max1_image01_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 22:48:13
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 11 2.77 15 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.79
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- 8 2.77 12 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.79
5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.79
6 0.916 0.166 1.000- 13 2.77 9 2.77 7 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 4 2.77 15 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.79
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 30 2.78 32 2.78
28 2.79
10 0.916 0.666 1.000- 11 2.77 1 2.77 12 2.77 5 2.77 9 2.77 16 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 13 2.77 2 2.77 30 2.78 21 2.78
17 2.79
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 2.79
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 2.79
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 2.79
15 0.416 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.79
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 2.79
22 2.79
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 2.79
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 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 26 2.77 18 2.77
23 2.77 1 2.78 3 2.78 2 2.79
20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 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 2.79 8 2.79 15 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.79
24 1.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.79 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.500 0.078- 43 2.76 20 2.77 22 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.77
33 2.78 16 2.78 14 2.79 12 2.79
28 1.000 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 34 2.78 9 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.78 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 2.78
33 2.78 15 2.78 14 2.78 13 2.79
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 2.78 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 2.77 27 2.78 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 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 2.76 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 2.76 22 2.77 45 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 0.834 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 19 2.77 36 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 2.76 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 2.75 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 26 2.76 43 2.77 23 2.77 39 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 30 2.77 40 2.77 37 2.77 46 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 2.76 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 2.79 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 2.79 49 2.80 53 2.80
35 2.81 33 2.83 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 0.667 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- 58 2.76 57 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- 58 2.76 62 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.482 0.355 0.328- 69 0.98 66 1.56 67 2.25
66 0.401 0.513 0.317- 69 0.99 65 1.56 67 2.22 49 2.64
67 0.252 0.435 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71
68 0.087 0.520 0.320- 70 0.98 67 1.59 51 2.64
69 0.395 0.441 0.335- 65 0.98 66 0.99
70 0.168 0.428 0.315- 68 0.98 67 1.00
71 0.539 0.463 0.404-
72 0.286 0.594 0.428-
73 0.406 0.466 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)
0.666166500 0.666407410 0.999821560
0.416231640 0.916343460 0.999801800
0.416228110 0.666417140 0.999813350
0.166190330 0.916415840 0.999750410
0.916207830 0.416357280 0.999884330
0.916167190 0.166385480 0.999792000
0.666240270 0.416351690 0.999774130
0.166197750 0.166405890 0.999896550
0.916133850 0.916469420 0.999755640
0.916153210 0.666414310 0.999837410
0.666205710 0.916377440 0.999773740
0.166174600 0.666428560 0.999807670
0.666296630 0.166322670 0.999784440
0.416250900 0.416341330 0.999806580
0.416238080 0.166331540 0.999870300
0.166190300 0.416351770 0.999866130
0.749599620 0.749582000 0.078207200
0.749629830 0.499705210 0.078209530
0.499617660 0.749643290 0.078261800
0.999817680 0.499529920 0.078408180
0.499539270 0.999638790 0.078211920
0.249463600 0.249885660 0.078434260
0.249656880 0.999716700 0.078183910
0.999855670 0.249894320 0.078356900
0.499605080 0.499693060 0.078138750
0.249607990 0.749714070 0.078139960
0.249493150 0.499579900 0.078271480
0.999667500 0.749453330 0.078181230
0.749711690 0.249616820 0.078196170
0.749568750 0.999751250 0.078188510
0.499320650 0.249759200 0.078221810
0.999533980 0.999838120 0.078141730
0.332103070 0.332858760 0.156304630
0.083640140 0.581933650 0.156434930
0.084035990 0.333275300 0.156942480
0.833138620 0.582593090 0.155911550
0.583529650 0.082713390 0.155688200
0.583536500 0.832531660 0.155805590
0.333429140 0.082142710 0.155862700
0.833506590 0.832729130 0.155597570
0.583485150 0.582200140 0.155888880
0.584049580 0.331872100 0.155408040
0.333331910 0.583065740 0.155566090
0.833810990 0.332256130 0.155681860
0.333134160 0.832624300 0.155798660
0.083050240 0.082876710 0.155676030
0.082726860 0.833125710 0.155456460
0.833398350 0.082570400 0.155985930
0.419032260 0.415033580 0.233387750
0.418877980 0.162976950 0.234757240
0.166728270 0.414831730 0.237135790
0.667599370 0.164862690 0.235359560
0.166996320 0.667498720 0.234438720
0.916959650 0.915533290 0.235105190
0.915117160 0.667029620 0.234855960
0.667295900 0.915116320 0.235050360
0.167357500 0.163118540 0.234943270
0.915004290 0.415477980 0.235032810
0.917011190 0.165139060 0.235158030
0.667502010 0.415169170 0.235145510
0.417448600 0.914589300 0.235106080
0.417430070 0.665564260 0.235393550
0.167141760 0.915204850 0.234989270
0.666659840 0.665437810 0.235185560
0.482389260 0.354554180 0.328398900
0.400942810 0.513203150 0.317379750
0.251692880 0.435300010 0.322781390
0.086550700 0.520360000 0.320477630
0.395067100 0.440752980 0.335254940
0.167503170 0.428432810 0.314506850
0.538530820 0.462908410 0.404100040
0.286178950 0.593570530 0.427736300
0.406277500 0.466161680 0.411301950
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)
0.66616650 0.66640741 0.99982156
0.41623164 0.91634346 0.99980180
0.41622811 0.66641714 0.99981335
0.16619033 0.91641584 0.99975041
0.91620783 0.41635728 0.99988433
0.91616719 0.16638548 0.99979200
0.66624027 0.41635169 0.99977413
0.16619775 0.16640589 0.99989655
0.91613385 0.91646942 0.99975564
0.91615321 0.66641431 0.99983741
0.66620571 0.91637744 0.99977374
0.16617460 0.66642856 0.99980767
0.66629663 0.16632267 0.99978444
0.41625090 0.41634133 0.99980658
0.41623808 0.16633154 0.99987030
0.16619030 0.41635177 0.99986613
0.74959962 0.74958200 0.07820720
0.74962983 0.49970521 0.07820953
0.49961766 0.74964329 0.07826180
0.99981768 0.49952992 0.07840818
0.49953927 0.99963879 0.07821192
0.24946360 0.24988566 0.07843426
0.24965688 0.99971670 0.07818391
0.99985567 0.24989432 0.07835690
0.49960508 0.49969306 0.07813875
0.24960799 0.74971407 0.07813996
0.24949315 0.49957990 0.07827148
0.99966750 0.74945333 0.07818123
0.74971169 0.24961682 0.07819617
0.74956875 0.99975125 0.07818851
0.49932065 0.24975920 0.07822181
0.99953398 0.99983812 0.07814173
0.33210307 0.33285876 0.15630463
0.08364014 0.58193365 0.15643493
0.08403599 0.33327530 0.15694248
0.83313862 0.58259309 0.15591155
0.58352965 0.08271339 0.15568820
0.58353650 0.83253166 0.15580559
0.33342914 0.08214271 0.15586270
0.83350659 0.83272913 0.15559757
0.58348515 0.58220014 0.15588888
0.58404958 0.33187210 0.15540804
0.33333191 0.58306574 0.15556609
0.83381099 0.33225613 0.15568186
0.33313416 0.83262430 0.15579866
0.08305024 0.08287671 0.15567603
0.08272686 0.83312571 0.15545646
0.83339835 0.08257040 0.15598593
0.41903226 0.41503358 0.23338775
0.41887798 0.16297695 0.23475724
0.16672827 0.41483173 0.23713579
0.66759937 0.16486269 0.23535956
0.16699632 0.66749872 0.23443872
0.91695965 0.91553329 0.23510519
0.91511716 0.66702962 0.23485596
0.66729590 0.91511632 0.23505036
0.16735750 0.16311854 0.23494327
0.91500429 0.41547798 0.23503281
0.91701119 0.16513906 0.23515803
0.66750201 0.41516917 0.23514551
0.41744860 0.91458930 0.23510608
0.41743007 0.66556426 0.23539355
0.16714176 0.91520485 0.23498927
0.66665984 0.66543781 0.23518556
0.48238926 0.35455418 0.32839890
0.40094281 0.51320315 0.31737975
0.25169288 0.43530001 0.32278139
0.08655070 0.52036000 0.32047763
0.39506710 0.44075298 0.33525494
0.16750317 0.42843281 0.31450685
0.53853082 0.46290841 0.40410004
0.28617895 0.59357053 0.42773630
0.40627750 0.46616168 0.41130195
position of ions in cartesian coordinates (Angst):
11.07991745 6.39853541 29.04722601
9.69442265 8.79830565 29.04665193
8.30892947 6.39862883 29.04698749
6.92264090 8.79900060 29.04515893
12.46596028 3.99766983 29.04904963
11.07980354 1.59755634 29.04636722
9.69456396 3.99761616 29.04584805
2.76508055 1.59775231 29.04940465
15.23748669 8.79951505 29.04531087
13.85153334 6.39860166 29.04768649
12.46604852 8.79863191 29.04583672
5.53667453 6.39873848 29.04682247
8.30916546 1.59695327 29.04614758
6.92289940 3.99751669 29.04679080
5.53684051 1.59703844 29.04864202
4.15056043 3.99761693 29.04852087
12.46600628 7.19713932 2.27210765
11.08116174 4.79793807 2.27217534
9.69482106 7.19772779 2.27369391
13.85399769 4.79625501 2.27794660
11.07978950 9.59806884 2.27224478
4.15100662 2.39928641 2.27870429
8.30980034 9.59881689 2.27143102
12.47057642 2.39936956 2.27645679
8.30909500 4.79782141 2.27011901
6.92338123 7.19840739 2.27015416
5.53550176 4.79673490 2.27397514
15.23777057 7.19590389 2.27135316
9.69571684 2.39670514 2.27178720
13.85246475 9.59914863 2.27156466
6.92044571 2.39807220 2.27253210
16.62428580 9.59998271 2.27020559
5.52717938 3.19595570 4.54102621
4.15322993 5.58745748 4.54481174
2.77919356 3.19995513 4.55955729
12.46650015 5.59378912 4.52960629
6.92805238 0.79417568 4.52311744
11.08470838 7.99358355 4.52652790
4.15204951 0.78869627 4.52818708
13.85719642 7.99547956 4.52048442
9.69643881 5.59001619 4.52894767
8.31501563 3.18648225 4.51497811
6.92781328 5.59832728 4.51956985
11.08622424 3.19016953 4.52293324
8.30903623 7.99447303 4.52632657
1.38019259 0.79574380 4.52276387
5.53557509 7.99928734 4.51638483
9.69752900 0.79280275 4.53176721
6.94648662 3.98496028 6.78047663
5.54751282 1.56482922 6.82026362
4.14809858 3.98302221 6.88936623
8.31551549 1.58293522 6.83776246
5.55171724 6.40901366 6.81100984
15.24145286 8.79052677 6.83037240
13.84345770 6.40450958 6.82313167
12.47114439 8.78652321 6.82877946
2.75971532 1.56618870 6.82566823
12.44774240 3.98922720 6.82826959
11.08225142 1.58558880 6.83190753
9.70199751 3.98626215 6.83154379
9.69819087 8.78146301 6.83039826
8.31752758 6.39043987 6.83874995
6.92647625 8.78737324 6.82700465
11.08001213 6.38922576 6.83270734
7.31365481 3.40426508 9.54077953
7.29012879 4.92753904 9.22064666
5.20355759 4.17954916 9.37757732
3.84416857 4.99625580 9.31064754
6.82336149 4.23190605 9.73996401
4.23208672 4.11361348 9.13718199
8.53674692 4.44463223 11.74008009
6.46326591 5.69918941 12.42677041
7.08850193 4.47586862 11.94931293
--------------------------------------------------------------------------------------------------------
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) : 0.4218909E+04 (-0.2538423E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.935715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009236 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64295154
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400395.58059718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00063862
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00249074
eigenvalues EBANDS = 2459.30972503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.90854835 eV
energy without entropy = 4218.91103909 energy(sigma->0) = 4218.90937860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4324880E+04 (-0.3925707E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.935715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009236 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64295154
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400395.58059718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00063862
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00328082
eigenvalues EBANDS = -1865.57607415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.97147927 eV
energy without entropy = -105.97476009 energy(sigma->0) = -105.97257288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3206869E+03 (-0.3002288E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.935715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009236 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64295154
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400395.58059718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00063862
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01232150
eigenvalues EBANDS = -2186.27203758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.65840203 eV
energy without entropy = -426.67072353 energy(sigma->0) = -426.66250920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8498381E+01 (-0.8377297E+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 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.935715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009236 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64295154
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400395.58059718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00063862
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01588172
eigenvalues EBANDS = -2194.77397877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15678300 eV
energy without entropy = -435.17266472 energy(sigma->0) = -435.16207691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2925949E+00 (-0.2918528E+00)
number of electron 674.0000012 magnetization 69.8826642
augmentation part 188.3600290 magnetization 53.6040015
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem
Tr[quadrupol] -14400.935715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10024E+02 rms(broyden)= 0.10023E+02
rms(prec ) = 0.10098E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64295154
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400395.58059718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00063862
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01563901
eigenvalues EBANDS = -2195.06633099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44937793 eV
energy without entropy = -435.46501694 energy(sigma->0) = -435.45459093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4608802E+02 (-0.1071663E+02)
number of electron 674.0000013 magnetization 67.2559253
augmentation part 199.6929212 magnetization 50.8431937
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.897824 electrons x Angstroem
Tr[quadrupol] -14387.197390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023582 eV
added-field ion interaction 29.581755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73889E+01 rms(broyden)= 0.73881E+01
rms(prec ) = 0.79591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.21036018
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399538.89020736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01814505
PAW double counting = 52126.18784348 -50418.32869733
entropy T*S EENTRO = 0.01421726
eigenvalues EBANDS = -2950.25942061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.36136196 eV
energy without entropy = -389.37557922 energy(sigma->0) = -389.36610105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.4389787E+03 (-0.4679851E+02)
number of electron 674.0000012 magnetization 65.7875348
augmentation part 181.2274543 magnetization 44.4771370
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.958387 electrons x Angstroem
Tr[quadrupol] -14407.073848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.416512 eV
added-field ion interaction -166.983212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15074E+02 rms(broyden)= 0.15073E+02
rms(prec ) = 0.20384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
1.0222 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1185.25246265
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400459.14789325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.00794327
PAW double counting = 55854.32515665 -54177.26795269
entropy T*S EENTRO = 0.00132318
eigenvalues EBANDS = -2231.19750022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.34006306 eV
energy without entropy = -828.34138624 energy(sigma->0) = -828.34050412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.3330601E+03 (-0.1138096E+02)
number of electron 674.0000012 magnetization 62.7742560
augmentation part 195.1605073 magnetization 51.1542394
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.658386 electrons x Angstroem
Tr[quadrupol] -14406.695797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080459 eV
added-field ion interaction 44.744959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90603E+01 rms(broyden)= 0.90600E+01
rms(prec ) = 0.10234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
1.3863 0.3360 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.31668787
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400225.36464163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.37387273
PAW double counting = 57770.26398746 -56117.33319535
entropy T*S EENTRO = -0.00491167
eigenvalues EBANDS = -2320.21820736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.28001059 eV
energy without entropy = -495.27509892 energy(sigma->0) = -495.27837336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.8459104E+02 (-0.7159117E+01)
number of electron 674.0000013 magnetization 60.0212806
augmentation part 200.7364376 magnetization 49.4497284
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.402928 electrons x Angstroem
Tr[quadrupol] -14383.828754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004750 eV
added-field ion interaction -7.264859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55884E+01 rms(broyden)= 0.55882E+01
rms(prec ) = 0.73884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.7429 0.6438 0.3578 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38257922
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399522.51000534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.14860206
PAW double counting = 60733.99737811 -59113.42699476
entropy T*S EENTRO = -0.02676579
eigenvalues EBANDS = -2859.94016385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68897299 eV
energy without entropy = -410.66220720 energy(sigma->0) = -410.68005106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.2530597E+02 (-0.3848062E+01)
number of electron 674.0000013 magnetization 58.1819555
augmentation part 200.1846965 magnetization 43.6883443
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.184053 electrons x Angstroem
Tr[quadrupol] -14408.833296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139550 eV
added-field ion interaction -39.378819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39950E+01 rms(broyden)= 0.39948E+01
rms(prec ) = 0.55561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
1.9031 0.5745 0.5745 0.3441 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.13381815
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400127.22382096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.67497525
PAW double counting = 61449.04467695 -59823.20240719
entropy T*S EENTRO = -0.00153226
eigenvalues EBANDS = -2206.49511138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38300408 eV
energy without entropy = -385.38147181 energy(sigma->0) = -385.38249332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.1855222E+01 (-0.2084263E+01)
number of electron 674.0000013 magnetization 56.5664259
augmentation part 200.3717503 magnetization 40.5149480
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.517041 electrons x Angstroem
Tr[quadrupol] -14416.773617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007821 eV
added-field ion interaction -15.492949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42466E+01 rms(broyden)= 0.42460E+01
rms(prec ) = 0.54233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.1586 0.6122 0.4480 0.4480 0.1251 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.15141774
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400290.06119431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.80283981
PAW double counting = 61993.78604190 -60370.35025563
entropy T*S EENTRO = -0.01628467
eigenvalues EBANDS = -2064.52674439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52778220 eV
energy without entropy = -383.51149753 energy(sigma->0) = -383.52235398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) : 0.9412686E+01 (-0.6490360E+00)
number of electron 674.0000013 magnetization 55.6386162
augmentation part 200.5130594 magnetization 40.1305730
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.002009 electrons x Angstroem
Tr[quadrupol] -14410.242644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.078190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27201E+01 rms(broyden)= 0.27200E+01
rms(prec ) = 0.33712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.0436 0.6247 0.6247 0.4371 0.4371 0.1248 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57399730
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400159.93513960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71462652
PAW double counting = 62685.63241974 -61070.17514900
entropy T*S EENTRO = -0.00980785
eigenvalues EBANDS = -2190.60244107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.11509661 eV
energy without entropy = -374.10528876 energy(sigma->0) = -374.11182733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.5616070E+00 (-0.3271342E+00)
number of electron 674.0000013 magnetization 54.8688917
augmentation part 200.9346001 magnetization 38.8177544
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.325898 electrons x Angstroem
Tr[quadrupol] -14404.414532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003107 eV
added-field ion interaction 15.599558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21690E+01 rms(broyden)= 0.21690E+01
rms(prec ) = 0.27615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.0599 0.6326 0.6326 0.4437 0.4437 0.1249 0.3513 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.24863826
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -400012.27664256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78455886
PAW double counting = 62334.58106884 -60716.46523912
entropy T*S EENTRO = -0.00376563
eigenvalues EBANDS = -2355.10850559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.55348958 eV
energy without entropy = -373.54972395 energy(sigma->0) = -373.55223437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) :-0.3538645E+00 (-0.1518521E+00)
number of electron 674.0000013 magnetization 53.1185007
augmentation part 200.9789337 magnetization 37.5137342
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.402378 electrons x Angstroem
Tr[quadrupol] -14400.122542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004737 eV
added-field ion interaction 19.260388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13247E+01 rms(broyden)= 0.13246E+01
rms(prec ) = 0.14652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
2.1253 0.8489 0.8489 0.5530 0.4162 0.4162 0.1248 0.2602 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.90783896
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399925.07889409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.13646959
PAW double counting = 62333.60913305 -60715.68271507
entropy T*S EENTRO = -0.01273670
eigenvalues EBANDS = -2443.47284719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90735409 eV
energy without entropy = -373.89461739 energy(sigma->0) = -373.90310852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.6185409E+01 (-0.1596462E+00)
number of electron 674.0000013 magnetization 50.6835732
augmentation part 201.0878079 magnetization 35.4893589
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.497780 electrons x Angstroem
Tr[quadrupol] -14394.899544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007249 eV
added-field ion interaction 32.738065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16547E+01 rms(broyden)= 0.16546E+01
rms(prec ) = 0.20065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.0324 0.9309 0.9309 0.6201 0.6201 0.3782 0.3782 0.1248 0.2455 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.38300323
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399820.68678824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99045373
PAW double counting = 62495.17913297 -60878.93831487
entropy T*S EENTRO = -0.01602403
eigenvalues EBANDS = -2561.69062323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.09276308 eV
energy without entropy = -380.07673905 energy(sigma->0) = -380.08742174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.3872525E+01 (-0.1604732E+00)
number of electron 674.0000013 magnetization 48.4336152
augmentation part 200.6459988 magnetization 33.1536838
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.549846 electrons x Angstroem
Tr[quadrupol] -14395.043427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008845 eV
added-field ion interaction 24.678589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13664E+01 rms(broyden)= 0.13664E+01
rms(prec ) = 0.16646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.6333 1.6333 0.9297 0.7278 0.7278 0.3802 0.3802 0.1248 0.3644 0.2624
0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.32193164
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399863.90889099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89304241
PAW double counting = 62436.62936524 -60817.75693514
entropy T*S EENTRO = -0.02039825
eigenvalues EBANDS = -2514.80980025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96528797 eV
energy without entropy = -383.94488972 energy(sigma->0) = -383.95848856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.4099565E+01 (-0.1603882E+00)
number of electron 674.0000013 magnetization 46.0578998
augmentation part 200.2539058 magnetization 30.9492812
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.500953 electrons x Angstroem
Tr[quadrupol] -14396.558937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007342 eV
added-field ion interaction 18.000195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91927E+00 rms(broyden)= 0.91923E+00
rms(prec ) = 0.10220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
1.9205 1.9205 0.9175 0.6893 0.6893 0.6413 0.3669 0.3669 0.1248 0.2600
0.2258 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.64504064
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399919.27999900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.87163397
PAW double counting = 62318.85351568 -60697.40684685
entropy T*S EENTRO = -0.00228602
eigenvalues EBANDS = -2456.43230922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.06485345 eV
energy without entropy = -388.06256742 energy(sigma->0) = -388.06409144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.3059897E+01 (-0.7819041E-01)
number of electron 674.0000013 magnetization 43.9383941
augmentation part 200.2297421 magnetization 29.4082105
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.596848 electrons x Angstroem
Tr[quadrupol] -14395.825803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010422 eV
added-field ion interaction 16.103564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67389E+00 rms(broyden)= 0.67388E+00
rms(prec ) = 0.75177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.0270 2.0270 0.9479 0.6783 0.6783 0.6816 0.3931 0.3931 0.4126 0.1248
0.2491 0.2491 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.74533024
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399909.71525238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.71106780
PAW double counting = 62328.27950987 -60707.14727028
entropy T*S EENTRO = -0.00527149
eigenvalues EBANDS = -2464.67926163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.12475051 eV
energy without entropy = -391.11947902 energy(sigma->0) = -391.12299334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.3267832E+01 (-0.7195496E-01)
number of electron 674.0000013 magnetization 41.3674644
augmentation part 200.3431568 magnetization 27.6947496
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.726732 electrons x Angstroem
Tr[quadrupol] -14394.903820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015451 eV
added-field ion interaction 34.786047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68498E+00 rms(broyden)= 0.68497E+00
rms(prec ) = 0.78292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.1611 2.1611 0.8791 0.8791 0.7261 0.7261 0.5844 0.3829 0.3829 0.1248
0.3052 0.2570 0.2325 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.42278391
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399868.46363948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.31654147
PAW double counting = 62299.88393073 -60679.32641766
entropy T*S EENTRO = -0.00998116
eigenvalues EBANDS = -2524.90219775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.39258257 eV
energy without entropy = -394.38260142 energy(sigma->0) = -394.38925552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.3038586E+01 (-0.8477117E-01)
number of electron 674.0000013 magnetization 38.7383038
augmentation part 200.4736413 magnetization 26.2201925
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.850198 electrons x Angstroem
Tr[quadrupol] -14393.601105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021147 eV
added-field ion interaction 43.232569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72365E+00 rms(broyden)= 0.72365E+00
rms(prec ) = 0.82038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
2.2463 2.2463 1.0061 1.0061 0.7364 0.7364 0.4708 0.4708 0.3737 0.3737
0.1248 0.2677 0.2468 0.2224 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.86360969
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399826.18988676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.25241428
PAW double counting = 62212.84070558 -60592.26843811
entropy T*S EENTRO = -0.01376107
eigenvalues EBANDS = -2576.60220996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.43116900 eV
energy without entropy = -397.41740793 energy(sigma->0) = -397.42658198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.2491202E+01 (-0.7547561E-01)
number of electron 674.0000013 magnetization 35.1631111
augmentation part 200.5119370 magnetization 23.6770034
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.949760 electrons x Angstroem
Tr[quadrupol] -14392.803128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026389 eV
added-field ion interaction 51.129039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72069E+00 rms(broyden)= 0.72068E+00
rms(prec ) = 0.81677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.3999 2.3999 1.2675 1.2675 0.6896 0.6896 0.6306 0.6306 0.3756 0.3756
0.1248 0.3470 0.2510 0.2413 0.1900 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.75483693
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399797.93671690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62916808
PAW double counting = 62139.32160879 -60518.58977138
entropy T*S EENTRO = -0.01519670
eigenvalues EBANDS = -2613.77269718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.92237100 eV
energy without entropy = -399.90717430 energy(sigma->0) = -399.91730543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11896
total energy-change (2. order) :-0.3159779E+01 (-0.1043473E+00)
number of electron 674.0000013 magnetization 29.5910236
augmentation part 200.4123618 magnetization 19.3192332
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.998571 electrons x Angstroem
Tr[quadrupol] -14392.006014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029172 eV
added-field ion interaction 47.797996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71721E+00 rms(broyden)= 0.71720E+00
rms(prec ) = 0.83349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
4.1617 2.2171 1.4631 1.4631 0.6960 0.6960 0.6916 0.6916 0.5186 0.3774
0.3774 0.1248 0.3083 0.2549 0.2367 0.1898 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.42101155
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399785.53566456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.42649665
PAW double counting = 62075.43643679 -60454.41655594
entropy T*S EENTRO = -0.01681933
eigenvalues EBANDS = -2624.08345297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.08215045 eV
energy without entropy = -403.06533113 energy(sigma->0) = -403.07654401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12811
total energy-change (2. order) :-0.4260947E+01 (-0.1862291E+00)
number of electron 674.0000013 magnetization 25.7636201
augmentation part 200.2140544 magnetization 18.0565685
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.932179 electrons x Angstroem
Tr[quadrupol] -14392.203110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025422 eV
added-field ion interaction 41.838781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85573E+00 rms(broyden)= 0.85572E+00
rms(prec ) = 0.10151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
4.8157 2.3436 1.5204 1.5204 0.7035 0.7035 0.6993 0.6993 0.5469 0.3759
0.3759 0.1248 0.3148 0.2552 0.2359 0.2058 0.1901 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.46554684
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399789.34453424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.35597418
PAW double counting = 61982.43113772 -60360.99328847
entropy T*S EENTRO = -0.03099886
eigenvalues EBANDS = -2615.91333228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34309776 eV
energy without entropy = -407.31209890 energy(sigma->0) = -407.33276481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.1662541E+01 (-0.7486568E-01)
number of electron 674.0000013 magnetization 25.3497196
augmentation part 200.1027501 magnetization 19.4066814
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.824030 electrons x Angstroem
Tr[quadrupol] -14392.983021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019865 eV
added-field ion interaction 32.067537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77297E+00 rms(broyden)= 0.77296E+00
rms(prec ) = 0.90281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
4.7610 2.3246 1.5100 1.5100 0.7030 0.7030 0.6989 0.6989 0.5553 0.3758
0.3758 0.1248 0.3164 0.2551 0.2357 0.2189 0.1895 0.1939 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.69985961
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399803.82328243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08460057
PAW double counting = 61891.18233828 -60269.23513415
entropy T*S EENTRO = -0.02320713
eigenvalues EBANDS = -2592.57721108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00563897 eV
energy without entropy = -408.98243184 energy(sigma->0) = -408.99790326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.6075892E-01 (-0.3454762E-02)
number of electron 674.0000013 magnetization 25.8573495
augmentation part 200.0926609 magnetization 20.0997992
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.836567 electrons x Angstroem
Tr[quadrupol] -14394.848058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020474 eV
added-field ion interaction 65.003487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73510E+00 rms(broyden)= 0.73510E+00
rms(prec ) = 0.84986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
4.7420 2.3227 1.5044 1.5044 0.7037 0.7037 0.6982 0.6982 0.3701 0.5631
0.3754 0.3754 0.3176 0.1248 0.2556 0.2315 0.2315 0.1895 0.1938 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.63520056
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399805.71964059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02838924
PAW double counting = 61881.34396896 -60259.34984021
entropy T*S EENTRO = -0.02295326
eigenvalues EBANDS = -2623.66791995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06639788 eV
energy without entropy = -409.04344463 energy(sigma->0) = -409.05874680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) : 0.1773590E+00 (-0.9854518E-03)
number of electron 674.0000013 magnetization 26.2071153
augmentation part 200.0992762 magnetization 20.1844020
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.845311 electrons x Angstroem
Tr[quadrupol] -14393.844635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020904 eV
added-field ion interaction 50.550365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72987E+00 rms(broyden)= 0.72987E+00
rms(prec ) = 0.84351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
4.7037 2.3242 1.4994 1.4994 0.8849 0.7052 0.7052 0.6969 0.6969 0.5583
0.3752 0.3752 0.1248 0.3130 0.2624 0.2624 0.2551 0.2360 0.2029 0.1900
0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.18164804
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399803.97747761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16986107
PAW double counting = 61889.72956768 -60267.75184953
entropy T*S EENTRO = -0.02497288
eigenvalues EBANDS = -2610.90221301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88903887 eV
energy without entropy = -408.86406599 energy(sigma->0) = -408.88071458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) : 0.1114235E+00 (-0.4261528E-03)
number of electron 674.0000013 magnetization 28.2118886
augmentation part 200.1024340 magnetization 21.9935553
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.856496 electrons x Angstroem
Tr[quadrupol] -14393.490225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021461 eV
added-field ion interaction 43.552815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71045E+00 rms(broyden)= 0.71045E+00
rms(prec ) = 0.81596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
4.6526 2.2351 2.2673 1.4748 1.4748 0.7088 0.7088 0.7105 0.7105 0.5215
0.4641 0.4641 0.3777 0.3777 0.1248 0.3186 0.2539 0.2539 0.2374 0.1898
0.1982 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.18354119
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399803.00402401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25210862
PAW double counting = 61893.02026598 -60271.03017024
entropy T*S EENTRO = -0.02651719
eigenvalues EBANDS = -2604.85921706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77761535 eV
energy without entropy = -408.75109815 energy(sigma->0) = -408.76877628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13145
total energy-change (2. order) : 0.6303372E+00 (-0.6213207E-02)
number of electron 674.0000013 magnetization 30.8556826
augmentation part 200.1334120 magnetization 23.5067842
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.936272 electrons x Angstroem
Tr[quadrupol] -14392.737606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025645 eV
added-field ion interaction 44.815939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66880E+00 rms(broyden)= 0.66879E+00
rms(prec ) = 0.75428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
4.8302 4.0932 2.2751 1.4504 1.4504 0.7208 0.7208 0.6991 0.6991 0.7083
0.7083 0.5658 0.3749 0.3749 0.1248 0.3324 0.2962 0.2538 0.2470 0.2368
0.1898 0.1987 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.44248162
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399794.31417859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81616891
PAW double counting = 61920.20355503 -60298.32415094
entropy T*S EENTRO = -0.02889228
eigenvalues EBANDS = -2614.62865923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14727811 eV
energy without entropy = -408.11838583 energy(sigma->0) = -408.13764735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14836
total energy-change (2. order) : 0.1371316E+00 (-0.8783752E-02)
number of electron 674.0000013 magnetization 36.7136877
augmentation part 200.1660167 magnetization 27.8868994
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.997808 electrons x Angstroem
Tr[quadrupol] -14391.627957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029127 eV
added-field ion interaction 44.784363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69553E+00 rms(broyden)= 0.69552E+00
rms(prec ) = 0.78638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
6.5720 5.0757 2.3447 1.4167 1.4167 0.8901 0.8901 0.7092 0.7092 0.6870
0.6870 0.5806 0.3744 0.3744 0.1248 0.3272 0.3272 0.2617 0.2526 0.2372
0.2007 0.1898 0.1946 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.40742373
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399781.85494907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.17651513
PAW double counting = 61940.61985098 -60318.77749111
entropy T*S EENTRO = -0.02052249
eigenvalues EBANDS = -2627.24737108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.01014655 eV
energy without entropy = -407.98962406 energy(sigma->0) = -408.00330572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16523
total energy-change (2. order) : 0.5549534E+00 (-0.3146272E-01)
number of electron 674.0000013 magnetization 32.9306957
augmentation part 200.1591743 magnetization 22.5149130
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.124732 electrons x Angstroem
Tr[quadrupol] -14389.667166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037009 eV
added-field ion interaction 50.481099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80226E+00 rms(broyden)= 0.80225E+00
rms(prec ) = 0.85671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
5.6558 3.4172 2.2739 1.3959 1.3959 0.6792 0.8781 0.8781 0.7110 0.7110
0.6729 0.6729 0.6247 0.3745 0.3745 0.3537 0.1248 0.3138 0.2569 0.2521
0.2372 0.1995 0.1899 0.1934 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.09627821
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399755.29117791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.40754175
PAW double counting = 61958.20809466 -60336.20679930
entropy T*S EENTRO = 0.00004997
eigenvalues EBANDS = -2660.35557785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.45519311 eV
energy without entropy = -407.45524308 energy(sigma->0) = -407.45520977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13780
total energy-change (2. order) :-0.1662422E+01 (-0.9715509E-02)
number of electron 674.0000013 magnetization 24.5109487
augmentation part 200.1467955 magnetization 14.7336757
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.004026 electrons x Angstroem
Tr[quadrupol] -14391.035395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029491 eV
added-field ion interaction 45.063473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67387E+00 rms(broyden)= 0.67387E+00
rms(prec ) = 0.74548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
8.1975 2.2502 1.8618 1.8618 1.4037 1.4037 1.0071 1.0071 0.7074 0.7074
0.6145 0.6145 0.6067 0.6067 0.3747 0.3747 0.3539 0.1248 0.3059 0.2529
0.2529 0.2369 0.1989 0.1896 0.1896 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.68616962
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399774.53102345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58673875
PAW double counting = 61925.62545528 -60303.56797503
entropy T*S EENTRO = -0.00728206
eigenvalues EBANDS = -2635.59609518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11761470 eV
energy without entropy = -409.11033265 energy(sigma->0) = -409.11518735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17189
total energy-change (2. order) :-0.2975231E+01 (-0.1134737E+00)
number of electron 674.0000013 magnetization 20.1248797
augmentation part 200.0474230 magnetization 13.2317717
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.661209 electrons x Angstroem
Tr[quadrupol] -14395.053893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012790 eV
added-field ion interaction 25.731293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50998E+00 rms(broyden)= 0.50996E+00
rms(prec ) = 0.52344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
9.7192 2.1199 2.1199 2.1602 1.4607 1.4607 1.1209 1.1209 0.7072 0.7072
0.6706 0.6706 0.5829 0.5829 0.3747 0.3747 0.1248 0.3624 0.3444 0.2980
0.2554 0.2477 0.2378 0.1989 0.1895 0.1887 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.37068992
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399835.39850018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71782280
PAW double counting = 61842.14708235 -60219.79711371
entropy T*S EENTRO = -0.02552447
eigenvalues EBANDS = -2555.79369971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09284563 eV
energy without entropy = -412.06732116 energy(sigma->0) = -412.08433747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16114
total energy-change (2. order) :-0.1648723E+01 (-0.2565079E-01)
number of electron 674.0000013 magnetization 15.3828018
augmentation part 199.9716362 magnetization 10.5045296
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.487258 electrons x Angstroem
Tr[quadrupol] -14399.192143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006946 eV
added-field ion interaction 34.953638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58600E+00 rms(broyden)= 0.58598E+00
rms(prec ) = 0.63112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
11.2905 2.1267 2.1267 2.0955 1.5310 1.5310 1.1750 1.1750 0.7081 0.7081
0.6956 0.6956 0.5524 0.5524 0.3746 0.3746 0.4301 0.3612 0.1248 0.2945
0.2706 0.2517 0.2517 0.2362 0.1989 0.1698 0.1896 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.59887965
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399881.92065177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07557998
PAW double counting = 61850.78772081 -60228.60934779
entropy T*S EENTRO = -0.02654413
eigenvalues EBANDS = -2518.33360279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74156868 eV
energy without entropy = -413.71502454 energy(sigma->0) = -413.73272063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15569
total energy-change (2. order) :-0.7377423E+00 (-0.1537957E-01)
number of electron 674.0000013 magnetization 10.8113880
augmentation part 199.9300066 magnetization 7.9429024
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.289493 electrons x Angstroem
Tr[quadrupol] -14401.827136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002452 eV
added-field ion interaction 25.085543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61244E+00 rms(broyden)= 0.61243E+00
rms(prec ) = 0.67486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
12.6915 2.0504 2.0504 2.0797 1.5950 1.5950 1.1664 1.1664 0.7090 0.7090
0.6938 0.6938 0.5370 0.5370 0.3744 0.3744 0.3913 0.3913 0.1248 0.3357
0.3237 0.2525 0.2525 0.2362 0.1697 0.1898 0.1889 0.1986 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.73527920
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399918.04946764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26056037
PAW double counting = 61839.27192926 -60217.22868797
entropy T*S EENTRO = -0.00727474
eigenvalues EBANDS = -2472.14804685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47931100 eV
energy without entropy = -414.47203626 energy(sigma->0) = -414.47688609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15062
total energy-change (2. order) :-0.5751087E+00 (-0.1250310E-01)
number of electron 674.0000013 magnetization 6.5355973
augmentation part 199.9207313 magnetization 4.8347375
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.016065 electrons x Angstroem
Tr[quadrupol] -14403.386168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.768955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45566E+00 rms(broyden)= 0.45565E+00
rms(prec ) = 0.48892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
14.5872 1.9282 1.9282 2.0610 1.6617 1.6617 1.1481 1.1481 0.7108 0.7108
0.6490 0.6490 0.5652 0.5652 0.5743 0.5743 0.3748 0.3748 0.3633 0.1248
0.3201 0.2969 0.2549 0.2472 0.2379 0.1989 0.1894 0.1894 0.1704 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42113515
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399944.63883436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57428610
PAW double counting = 61813.15046323 -60191.16634807
entropy T*S EENTRO = 0.01064601
eigenvalues EBANDS = -2421.09216517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05441974 eV
energy without entropy = -415.06506575 energy(sigma->0) = -415.05796841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14472
total energy-change (2. order) :-0.6453408E+00 (-0.8305965E-02)
number of electron 674.0000013 magnetization 5.5198636
augmentation part 199.9591508 magnetization 4.3752663
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085289 electrons x Angstroem
Tr[quadrupol] -14404.988830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -5.863781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37262E+00 rms(broyden)= 0.37262E+00
rms(prec ) = 0.44851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
15.0994 1.8939 1.8939 1.9659 1.7384 1.7384 1.1469 1.1469 0.7060 0.7060
0.6845 0.6845 0.6857 0.6857 0.5820 0.5820 0.3746 0.3746 0.3714 0.3714
0.1248 0.3035 0.2753 0.2531 0.2485 0.2369 0.1989 0.1895 0.1884 0.1700
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78819386
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399961.46906676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89085150
PAW double counting = 61787.39962881 -60165.52672906
entropy T*S EENTRO = 0.01040235
eigenvalues EBANDS = -2397.47943861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69976055 eV
energy without entropy = -415.71016290 energy(sigma->0) = -415.70322800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) : 0.1447677E-01 (-0.1279072E-02)
number of electron 674.0000013 magnetization 3.8520792
augmentation part 199.9694678 magnetization 2.9154550
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.175177 electrons x Angstroem
Tr[quadrupol] -14405.502353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction -6.817093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30051E+00 rms(broyden)= 0.30051E+00
rms(prec ) = 0.35334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
17.5244 2.1166 2.1166 1.5219 1.5219 1.5524 1.2896 1.2896 1.0408 1.0408
0.7063 0.7063 0.7607 0.7607 0.5720 0.5720 0.4914 0.3747 0.3747 0.4152
0.1248 0.3498 0.3072 0.2769 0.2544 0.2469 0.2375 0.1989 0.1895 0.1886
0.1698 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83419636
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399961.30153359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81678953
PAW double counting = 61805.66190621 -60184.02163979
entropy T*S EENTRO = 0.00845021
eigenvalues EBANDS = -2396.36985007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68528378 eV
energy without entropy = -415.69373399 energy(sigma->0) = -415.68810052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12396
total energy-change (2. order) :-0.3617768E+00 (-0.2658627E-02)
number of electron 674.0000013 magnetization 2.0492734
augmentation part 200.0086928 magnetization 1.4740114
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.230542 electrons x Angstroem
Tr[quadrupol] -14406.027662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001555 eV
added-field ion interaction -6.220264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26925E+00 rms(broyden)= 0.26924E+00
rms(prec ) = 0.32851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
20.4046 2.5252 2.5252 1.6239 1.6239 1.4277 1.4277 1.3533 0.8428 0.8428
0.8479 0.8479 0.7076 0.7076 0.5739 0.5739 0.5583 0.5583 0.3747 0.3747
0.3582 0.1248 0.3133 0.2997 0.2550 0.2518 0.2375 0.2421 0.1989 0.1895
0.1886 0.1698 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43036896
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399956.90783959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29340937
PAW double counting = 61836.63167565 -60215.42111900
entropy T*S EENTRO = 0.00610137
eigenvalues EBANDS = -2400.76605465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04706054 eV
energy without entropy = -416.05316191 energy(sigma->0) = -416.04909433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12524
total energy-change (2. order) :-0.1574639E+00 (-0.2555461E-02)
number of electron 674.0000013 magnetization 1.5823344
augmentation part 200.0659720 magnetization 1.3967988
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.228046 electrons x Angstroem
Tr[quadrupol] -14406.024946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -11.596118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25455E+00 rms(broyden)= 0.25455E+00
rms(prec ) = 0.32329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
21.2672 2.6440 2.6440 1.6573 1.6573 1.4263 1.4263 1.3851 0.8567 0.8567
0.8454 0.8454 0.7080 0.7080 0.6033 0.6033 0.5942 0.5942 0.3747 0.3747
0.3474 0.3474 0.1248 0.3042 0.2749 0.2544 0.2460 0.2373 0.2327 0.1989
0.1895 0.1886 0.1698 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.05454824
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399946.20283093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95024455
PAW double counting = 61841.39226164 -60220.46469901
entropy T*S EENTRO = 0.00420854
eigenvalues EBANDS = -2405.62465481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20452442 eV
energy without entropy = -416.20873296 energy(sigma->0) = -416.20592727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.8638277E-01 (-0.7458752E-03)
number of electron 674.0000013 magnetization 1.3213183
augmentation part 200.0805400 magnetization 1.2279807
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.201148 electrons x Angstroem
Tr[quadrupol] -14405.650250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001184 eV
added-field ion interaction -12.628980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22188E+00 rms(broyden)= 0.22188E+00
rms(prec ) = 0.28244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
21.8848 2.7486 2.7486 1.6344 1.6344 1.4366 1.4366 1.4586 0.8956 0.8956
0.8667 0.8667 0.7066 0.7066 0.6399 0.6399 0.6097 0.6097 0.3747 0.3747
0.3951 0.3711 0.1248 0.3068 0.2970 0.2552 0.2516 0.2375 0.2443 0.1989
0.1895 0.1886 0.1698 0.1673 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.02202397
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399936.05938445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78144896
PAW double counting = 61842.16686715 -60221.30465678
entropy T*S EENTRO = 0.00430784
eigenvalues EBANDS = -2414.58791125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29090719 eV
energy without entropy = -416.29521503 energy(sigma->0) = -416.29234314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.1275200E+00 (-0.4859592E-03)
number of electron 674.0000013 magnetization 1.1362210
augmentation part 200.0881325 magnetization 1.0795019
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.175482 electrons x Angstroem
Tr[quadrupol] -14405.156477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000901 eV
added-field ion interaction -12.064670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17574E+00 rms(broyden)= 0.17574E+00
rms(prec ) = 0.22163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
22.4986 2.7926 2.7926 1.4499 1.4499 1.5762 1.5762 1.5771 1.0028 1.0028
0.8300 0.8300 0.7057 0.7057 0.6949 0.6949 0.5885 0.5885 0.4533 0.3747
0.3747 0.3854 0.3561 0.1248 0.3106 0.2915 0.2542 0.2508 0.2376 0.2411
0.1989 0.1895 0.1886 0.1699 0.1665 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58661638
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399925.14738394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59183675
PAW double counting = 61842.29689547 -60221.45339623
entropy T*S EENTRO = 0.00371590
eigenvalues EBANDS = -2425.98310884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41842715 eV
energy without entropy = -416.42214306 energy(sigma->0) = -416.41966579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.1562305E+00 (-0.3430721E-03)
number of electron 674.0000013 magnetization 1.1376158
augmentation part 200.0905862 magnetization 1.0891542
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.156050 electrons x Angstroem
Tr[quadrupol] -14404.706561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000712 eV
added-field ion interaction -10.263143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13981E+00 rms(broyden)= 0.13981E+00
rms(prec ) = 0.17084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
22.6937 2.7628 2.7628 1.4504 1.4504 1.5870 1.5870 1.6157 1.1207 1.1207
0.7043 0.7043 0.7835 0.7835 0.7058 0.7058 0.5640 0.5640 0.5378 0.5378
0.3747 0.3747 0.1248 0.3512 0.3512 0.3052 0.2863 0.2542 0.2486 0.2378
0.2395 0.1989 0.1895 0.1886 0.1698 0.1674 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.38833194
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399912.90856117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38578228
PAW double counting = 61841.68818720 -60220.82670455
entropy T*S EENTRO = 0.00329314
eigenvalues EBANDS = -2439.99138384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57465764 eV
energy without entropy = -416.57795078 energy(sigma->0) = -416.57575535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.1404969E+00 (-0.1652395E-03)
number of electron 674.0000013 magnetization 1.3882354
augmentation part 200.0991990 magnetization 1.3297549
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.130159 electrons x Angstroem
Tr[quadrupol] -14404.332054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -8.560346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13341E+00 rms(broyden)= 0.13341E+00
rms(prec ) = 0.16567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
22.7977 2.7383 2.7383 1.7542 1.7542 1.6919 1.4447 1.4447 1.2388 1.2388
0.8593 0.8593 0.7881 0.7881 0.7057 0.7057 0.6048 0.6048 0.5897 0.5897
0.3747 0.3747 0.3719 0.3719 0.1248 0.3083 0.3083 0.2856 0.2544 0.2487
0.2376 0.2394 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09134586
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399902.93447759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20825289
PAW double counting = 61842.13615576 -60221.28236986
entropy T*S EENTRO = 0.00306157
eigenvalues EBANDS = -2451.62352051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71515451 eV
energy without entropy = -416.71821608 energy(sigma->0) = -416.71617504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.1262232E+00 (-0.4875809E-03)
number of electron 674.0000013 magnetization 1.5741653
augmentation part 200.1188607 magnetization 1.4480347
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.056805 electrons x Angstroem
Tr[quadrupol] -14403.335967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -3.735932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12346E+00 rms(broyden)= 0.12346E+00
rms(prec ) = 0.15887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
22.8077 2.8524 2.8524 1.8597 1.8597 1.6931 1.4450 1.4450 1.1993 1.1993
0.9379 0.9379 0.8087 0.8087 0.7062 0.7062 0.6369 0.6369 0.5735 0.5735
0.5056 0.3747 0.3747 0.3587 0.3587 0.1248 0.3084 0.2940 0.2730 0.2543
0.2482 0.2378 0.2387 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91616133
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399878.03515209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00166365
PAW double counting = 61845.30782814 -60224.49033022
entropy T*S EENTRO = 0.00291894
eigenvalues EBANDS = -2481.23086482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84137770 eV
energy without entropy = -416.84429665 energy(sigma->0) = -416.84235069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.9356383E-01 (-0.4810496E-03)
number of electron 674.0000013 magnetization 1.7322168
augmentation part 200.1371378 magnetization 1.5395957
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.004465 electrons x Angstroem
Tr[quadrupol] -14402.229412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.200405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88402E-01 rms(broyden)= 0.88400E-01
rms(prec ) = 0.10936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
22.7489 2.9194 2.9194 2.0125 2.0125 1.4459 1.4459 1.6636 1.2075 1.2075
1.0159 1.0159 0.8037 0.8037 0.7058 0.7058 0.6835 0.6835 0.5879 0.5879
0.5439 0.3747 0.3747 0.4052 0.3649 0.1248 0.3283 0.3049 0.2902 0.2607
0.2542 0.2482 0.2379 0.2379 0.1989 0.1895 0.1886 0.1698 0.1678 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85259156
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399852.55334459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82853466
PAW double counting = 61848.97771555 -60228.20354612
entropy T*S EENTRO = 0.00247148
eigenvalues EBANDS = -2510.52576143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93494153 eV
energy without entropy = -416.93741302 energy(sigma->0) = -416.93576536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12732
total energy-change (2. order) :-0.1817961E+00 (-0.7350325E-03)
number of electron 674.0000013 magnetization 1.6493435
augmentation part 200.1520231 magnetization 1.3813915
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.088382 electrons x Angstroem
Tr[quadrupol] -14400.781414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 3.703132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57245E-01 rms(broyden)= 0.57243E-01
rms(prec ) = 0.61349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
22.7200 2.7534 2.7534 2.5560 2.5560 1.4464 1.4464 1.6395 1.3853 1.3853
1.0892 1.0892 0.7969 0.7969 0.7055 0.7055 0.7086 0.7086 0.6292 0.6292
0.5442 0.5442 0.3747 0.3747 0.3645 0.3645 0.1248 0.3116 0.3062 0.2876
0.2535 0.2535 0.2473 0.2379 0.2379 0.1989 0.1895 0.1886 0.1698 0.1678
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35509073
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399821.50013300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56710048
PAW double counting = 61853.36318514 -60232.62542180
entropy T*S EENTRO = 0.00265298
eigenvalues EBANDS = -2544.96560949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11673761 eV
energy without entropy = -417.11939059 energy(sigma->0) = -417.11762194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13998
total energy-change (2. order) :-0.1287266E+00 (-0.1565855E-02)
number of electron 674.0000013 magnetization 1.2816585
augmentation part 200.1805230 magnetization 0.9629561
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.226222 electrons x Angstroem
Tr[quadrupol] -14398.341002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction 5.428738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54805E-01 rms(broyden)= 0.54800E-01
rms(prec ) = 0.56243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
22.7640 5.1192 2.8320 2.8320 1.4460 1.4460 1.5431 1.5431 1.5568 1.5568
1.1049 1.1049 0.7976 0.7976 0.7056 0.7056 0.6847 0.6847 0.6955 0.6955
0.5710 0.5710 0.3747 0.3747 0.4221 0.1248 0.3573 0.3494 0.3097 0.2943
0.2832 0.2542 0.2496 0.2433 0.2375 0.2385 0.1989 0.1895 0.1886 0.1698
0.1678 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.07942806
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399772.21438840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31807149
PAW double counting = 61855.20063772 -60234.49480677
entropy T*S EENTRO = 0.00269892
eigenvalues EBANDS = -2595.82350259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24546421 eV
energy without entropy = -417.24816313 energy(sigma->0) = -417.24636385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12613
total energy-change (2. order) :-0.4630135E-01 (-0.7674031E-03)
number of electron 674.0000013 magnetization 1.0505360
augmentation part 200.1989107 magnetization 0.7705444
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.301794 electrons x Angstroem
Tr[quadrupol] -14396.828239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002665 eV
added-field ion interaction 5.441401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51471E-01 rms(broyden)= 0.51469E-01
rms(prec ) = 0.54749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
22.7323 6.6063 2.7007 2.7007 1.4455 1.4455 1.6792 1.6142 1.6142 1.1903
1.1903 0.9728 0.9728 0.8019 0.8019 0.7057 0.7057 0.6907 0.6907 0.6804
0.5741 0.5741 0.5347 0.3747 0.3747 0.3713 0.3713 0.1248 0.3321 0.3068
0.2934 0.2759 0.2543 0.2489 0.2431 0.2375 0.2375 0.1989 0.1895 0.1886
0.1698 0.1678 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.09092407
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399741.40827533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19931979
PAW double counting = 61856.38935057 -60235.71558761
entropy T*S EENTRO = 0.00261615
eigenvalues EBANDS = -2626.53651057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29176557 eV
energy without entropy = -417.29438172 energy(sigma->0) = -417.29263762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.5490797E-01 (-0.2047619E-03)
number of electron 674.0000013 magnetization 0.7783967
augmentation part 200.2000598 magnetization 0.5465032
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.308876 electrons x Angstroem
Tr[quadrupol] -14396.983953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002791 eV
added-field ion interaction 18.471086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54739E-01 rms(broyden)= 0.54738E-01
rms(prec ) = 0.62885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
22.8883 7.9759 2.5968 2.5968 2.0618 1.7264 1.7264 1.4445 1.4445 1.2407
1.2407 0.9768 0.9768 0.8047 0.8047 0.7055 0.7055 0.7722 0.7722 0.6541
0.6146 0.6146 0.5301 0.5301 0.3747 0.3747 0.3652 0.3652 0.1248 0.3204
0.3077 0.2902 0.2713 0.2542 0.2491 0.2410 0.2373 0.2383 0.1989 0.1895
0.1886 0.1698 0.1678 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.12048264
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399732.63400817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13140291
PAW double counting = 61862.16234698 -60241.52979820
entropy T*S EENTRO = 0.00218053
eigenvalues EBANDS = -2648.28567759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34667354 eV
energy without entropy = -417.34885407 energy(sigma->0) = -417.34740038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.4973003E-01 (-0.2322413E-03)
number of electron 674.0000013 magnetization 0.0232409
augmentation part 200.1967916 magnetization -0.1445328
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.296442 electrons x Angstroem
Tr[quadrupol] -14397.164535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002571 eV
added-field ion interaction 23.918794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48414E-01 rms(broyden)= 0.48413E-01
rms(prec ) = 0.56835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
23.7351 6.0720 2.8588 2.1198 1.4094 1.4094 1.6209 1.6209 1.3177 1.0626
1.0626 0.8262 0.8262 0.9281 0.6994 0.6994 0.7378 0.5821 0.5821 0.5613
0.5062 0.1293 0.3902 0.3745 0.3540 0.3162 0.3004 0.3004 0.1623 0.1655
0.1682 0.2005 0.1916 0.1890 0.2729 0.2696 0.2486 0.2432 0.2378 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.56841086
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399730.52051340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08217799
PAW double counting = 61868.76567193 -60248.17399044
entropy T*S EENTRO = 0.00181033
eigenvalues EBANDS = -2655.80636820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39640357 eV
energy without entropy = -417.39821390 energy(sigma->0) = -417.39700701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13760
total energy-change (2. order) : 0.2421973E-02 (-0.9053121E-03)
number of electron 674.0000013 magnetization 0.0716450
augmentation part 200.1780687 magnetization 0.0815974
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.237572 electrons x Angstroem
Tr[quadrupol] -14397.680622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction 12.789389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37897E-01 rms(broyden)= 0.37893E-01
rms(prec ) = 0.51400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
23.6343 6.8913 2.8543 2.3138 1.8561 1.8561 1.4141 1.4141 1.1687 1.1687
1.0680 1.0680 0.8258 0.8258 0.7079 0.7079 0.6790 0.6790 0.5533 0.5533
0.5264 0.4664 0.1242 0.3735 0.3641 0.3364 0.1638 0.1652 0.1682 0.2002
0.1912 0.1890 0.3118 0.3011 0.2879 0.2741 0.2667 0.2485 0.2420 0.2384
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.43992534
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399751.82751154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14216718
PAW double counting = 61863.76650116 -60243.12439510
entropy T*S EENTRO = 0.00196318
eigenvalues EBANDS = -2623.47902918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39398160 eV
energy without entropy = -417.39594478 energy(sigma->0) = -417.39463599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.5618715E-01 (-0.2020192E-03)
number of electron 674.0000013 magnetization 0.1260744
augmentation part 200.1709219 magnetization 0.1351454
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.227688 electrons x Angstroem
Tr[quadrupol] -14397.793933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001517 eV
added-field ion interaction 18.371323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21348E-01 rms(broyden)= 0.21346E-01
rms(prec ) = 0.26405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
23.5803 7.7484 2.8580 2.3392 2.0010 2.0010 1.4129 1.4129 1.3221 1.3221
1.0245 1.0245 0.8288 0.8288 0.7356 0.7356 0.6760 0.6760 0.5673 0.5673
0.5031 0.5031 0.4047 0.3653 0.3653 0.1385 0.3276 0.3096 0.3035 0.1601
0.1654 0.1680 0.2009 0.1913 0.1891 0.2851 0.2707 0.2596 0.2484 0.2431
0.2381 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.02199364
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399750.54124235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10035522
PAW double counting = 61866.68672925 -60246.03964486
entropy T*S EENTRO = 0.00183567
eigenvalues EBANDS = -2630.36659267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45016875 eV
energy without entropy = -417.45200442 energy(sigma->0) = -417.45078064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.3898327E-01 (-0.1599162E-03)
number of electron 674.0000013 magnetization 0.1042854
augmentation part 200.1655603 magnetization 0.1027703
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.216370 electrons x Angstroem
Tr[quadrupol] -14397.778011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 20.040357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17126E-01 rms(broyden)= 0.17124E-01
rms(prec ) = 0.20070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
23.6839 8.9602 2.8807 2.1732 2.1732 2.0063 1.4024 1.4024 1.5257 1.5257
1.0093 1.0093 0.8260 0.8260 0.7083 0.7083 0.7523 0.7523 0.5621 0.5621
0.5405 0.5405 0.4653 0.1404 0.3809 0.3590 0.3590 0.3174 0.1585 0.1657
0.1681 0.2009 0.1913 0.1891 0.2984 0.2964 0.2680 0.2680 0.2517 0.2488
0.2415 0.2377 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.69117530
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399750.10545138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07566503
PAW double counting = 61866.26433559 -60245.59813510
entropy T*S EENTRO = 0.00171383
eigenvalues EBANDS = -2632.50485266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48915202 eV
energy without entropy = -417.49086585 energy(sigma->0) = -417.48972329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3569939E-01 (-0.6447888E-04)
number of electron 674.0000013 magnetization 0.1011087
augmentation part 200.1659489 magnetization 0.0903481
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.214132 electrons x Angstroem
Tr[quadrupol] -14397.664210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction 20.471920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21676E-01 rms(broyden)= 0.21675E-01
rms(prec ) = 0.29951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
23.6441 10.0789 2.9100 2.2972 2.2972 1.4026 1.4026 1.7913 1.5939 1.5939
1.0045 1.0045 0.8351 0.8351 0.7671 0.7671 0.7761 0.7761 0.6276 0.6276
0.5407 0.5407 0.4841 0.4841 0.1443 0.3708 0.3637 0.3491 0.1567 0.3142
0.2978 0.2978 0.1658 0.1681 0.2011 0.1918 0.1889 0.2757 0.2695 0.2489
0.2449 0.2407 0.2376 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.12276660
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399747.99350803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03977126
PAW double counting = 61862.83405916 -60242.14810232
entropy T*S EENTRO = 0.00173309
eigenvalues EBANDS = -2635.06796853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52485141 eV
energy without entropy = -417.52658450 energy(sigma->0) = -417.52542911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.3234636E-01 (-0.3198097E-04)
number of electron 674.0000013 magnetization 0.1224318
augmentation part 200.1665500 magnetization 0.1053116
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.213908 electrons x Angstroem
Tr[quadrupol] -14397.572477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction 19.812288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17387E-01 rms(broyden)= 0.17387E-01
rms(prec ) = 0.24101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
19.3878 9.4970 2.7641 2.2287 2.2287 1.4206 1.4206 1.3922 1.3922 0.9227
0.9227 0.9174 0.9174 0.9505 0.9505 0.7061 0.6342 0.6342 0.5656 0.5656
0.5058 0.0812 0.3786 0.3675 0.3675 0.3289 0.1650 0.1650 0.1677 0.1881
0.1993 0.2098 0.3089 0.2997 0.2932 0.2701 0.2485 0.2463 0.2402 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.46313710
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399747.07733033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00595983
PAW double counting = 61861.52078854 -60240.82894656
entropy T*S EENTRO = 0.00178904
eigenvalues EBANDS = -2635.32899275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55719777 eV
energy without entropy = -417.55898681 energy(sigma->0) = -417.55779412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.3262464E-01 (-0.3687766E-04)
number of electron 674.0000013 magnetization 0.1000316
augmentation part 200.1660452 magnetization 0.0767274
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.206345 electrons x Angstroem
Tr[quadrupol] -14397.554326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 18.496207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12587E-01 rms(broyden)= 0.12587E-01
rms(prec ) = 0.17199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
19.7606 9.6598 2.7477 2.2849 2.2849 1.4033 1.4033 1.6221 1.6221 0.9272
0.9272 0.9707 0.9707 0.9208 0.9208 0.7064 0.6330 0.6330 0.5882 0.5524
0.5524 0.0799 0.4391 0.3761 0.3761 0.3510 0.1653 0.1653 0.1677 0.1878
0.2081 0.1993 0.3170 0.2997 0.2967 0.2863 0.2687 0.2384 0.2401 0.2488
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.14714926
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399748.11978126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97577093
PAW double counting = 61860.78562731 -60240.09133717
entropy T*S EENTRO = 0.00182586
eigenvalues EBANDS = -2632.97547470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58982241 eV
energy without entropy = -417.59164827 energy(sigma->0) = -417.59043103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9580
total energy-change (2. order) :-0.1222982E-01 (-0.1110091E-04)
number of electron 674.0000013 magnetization 0.0224102
augmentation part 200.1670687 magnetization 0.0015296
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.200102 electrons x Angstroem
Tr[quadrupol] -14397.555278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction 17.339502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99728E-02 rms(broyden)= 0.99727E-02
rms(prec ) = 0.13776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
20.3852 9.5770 2.7439 2.3442 2.3442 1.8300 1.8300 1.3788 1.3788 0.9259
0.9259 0.9082 0.9082 0.9275 0.9275 0.7802 0.7802 0.6315 0.6315 0.5742
0.5742 0.4886 0.0806 0.3829 0.3743 0.3680 0.3427 0.1651 0.1651 0.1677
0.1876 0.1992 0.2081 0.3122 0.2993 0.2931 0.2723 0.2638 0.2385 0.2399
0.2487 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.99051808
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399749.05268563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96416496
PAW double counting = 61859.90039873 -60239.20828386
entropy T*S EENTRO = 0.00184305
eigenvalues EBANDS = -2630.88440492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60205222 eV
energy without entropy = -417.60389528 energy(sigma->0) = -417.60266658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.7362140E-02 (-0.1091527E-04)
number of electron 674.0000013 magnetization -0.0081771
augmentation part 200.1682754 magnetization -0.0122306
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.188137 electrons x Angstroem
Tr[quadrupol] -14397.403223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001036 eV
added-field ion interaction 11.250776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74877E-02 rms(broyden)= 0.74875E-02
rms(prec ) = 0.10848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
20.4443 9.9236 2.8081 2.8081 2.1579 1.8464 1.8464 1.3882 1.3882 1.3357
0.9280 0.9280 0.9691 0.9691 0.8994 0.8994 0.7554 0.6397 0.6397 0.5942
0.5488 0.5488 0.0821 0.4256 0.3769 0.3769 0.3601 0.1650 0.1650 0.1677
0.1876 0.1992 0.2081 0.3244 0.3065 0.2992 0.2932 0.2705 0.2382 0.2393
0.2539 0.2462 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.90192782
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399751.34306081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95678651
PAW double counting = 61858.50587326 -60237.81737475
entropy T*S EENTRO = 0.00188283
eigenvalues EBANDS = -2622.50184659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60941436 eV
energy without entropy = -417.61129720 energy(sigma->0) = -417.61004198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9484
total energy-change (2. order) :-0.4496111E-02 (-0.1024538E-04)
number of electron 674.0000013 magnetization 0.0123522
augmentation part 200.1682363 magnetization 0.0173675
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.177702 electrons x Angstroem
Tr[quadrupol] -14397.582062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction 12.217303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45742E-02 rms(broyden)= 0.45739E-02
rms(prec ) = 0.64551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
20.5633 11.0382 3.1514 2.7828 2.1708 1.9175 1.8107 1.8107 1.3789 1.3789
0.8876 0.8876 0.9368 0.9368 0.9203 0.9203 0.7343 0.6691 0.6691 0.5976
0.5626 0.5626 0.0791 0.4474 0.3820 0.3820 0.3607 0.1651 0.1651 0.1677
0.1878 0.1993 0.2053 0.3262 0.3173 0.3021 0.2983 0.2845 0.2707 0.2382
0.2393 0.2461 0.2498 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.86856695
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399753.48336301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95411058
PAW double counting = 61857.83075050 -60237.14222070
entropy T*S EENTRO = 0.00194472
eigenvalues EBANDS = -2621.33009688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61391048 eV
energy without entropy = -417.61585519 energy(sigma->0) = -417.61455871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8344
total energy-change (2. order) :-0.1933670E-02 (-0.5144703E-05)
number of electron 674.0000013 magnetization 0.0089799
augmentation part 200.1677055 magnetization 0.0092490
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.175016 electrons x Angstroem
Tr[quadrupol] -14397.604767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction 12.032672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24789E-02 rms(broyden)= 0.24786E-02
rms(prec ) = 0.30992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
13.1952 9.0498 3.1275 2.5191 1.3642 1.3642 2.0206 1.7801 1.7801 0.9984
0.8756 0.8756 0.7726 0.7726 0.8566 0.8566 0.6761 0.6204 0.5510 0.5510
0.4694 0.0871 0.3786 0.3749 0.3520 0.3269 0.1656 0.1656 0.1679 0.1880
0.2146 0.3103 0.2945 0.2751 0.2646 0.2382 0.2388 0.2433 0.2505 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.68396365
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399754.13570416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95398850
PAW double counting = 61857.72127129 -60237.02964398
entropy T*S EENTRO = 0.00191154
eigenvalues EBANDS = -2620.49802834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61584415 eV
energy without entropy = -417.61775568 energy(sigma->0) = -417.61648132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7218
total energy-change (2. order) :-0.7150866E-03 (-0.1995897E-05)
number of electron 674.0000013 magnetization -0.0226070
augmentation part 200.1678205 magnetization -0.0236485
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.172850 electrons x Angstroem
Tr[quadrupol] -14397.587264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000874 eV
added-field ion interaction 10.852317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15829E-02 rms(broyden)= 0.15825E-02
rms(prec ) = 0.17417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
13.9263 8.8194 3.2861 2.5468 1.3581 1.3581 1.8615 1.8615 1.4765 1.4765
0.8396 0.8396 0.8160 0.8160 0.8377 0.8377 0.7458 0.6541 0.5700 0.5700
0.4903 0.4903 0.0592 0.3754 0.3754 0.3500 0.3229 0.1669 0.1669 0.1680
0.1880 0.3080 0.2947 0.2136 0.2718 0.2608 0.2503 0.2381 0.2381 0.2413
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50363011
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399754.83378305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95470129
PAW double counting = 61857.50982656 -60236.81703988
entropy T*S EENTRO = 0.00192968
eigenvalues EBANDS = -2618.62222131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61655923 eV
energy without entropy = -417.61848891 energy(sigma->0) = -417.61720246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6782
total energy-change (2. order) :-0.3772216E-03 (-0.1211620E-05)
number of electron 674.0000013 magnetization -0.0183919
augmentation part 200.1683819 magnetization -0.0135017
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.169913 electrons x Angstroem
Tr[quadrupol] -14397.568049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000845 eV
added-field ion interaction 9.653984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13399E-02 rms(broyden)= 0.13396E-02
rms(prec ) = 0.14188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
14.0708 9.0808 3.3325 2.5977 1.3609 1.3609 1.9777 1.8337 1.6206 1.6206
0.8906 0.8906 0.7973 0.7973 0.8720 0.8720 0.8684 0.6778 0.5726 0.5726
0.5386 0.5386 0.0638 0.3752 0.3752 0.3486 0.1665 0.1665 0.1680 0.3317
0.3232 0.1881 0.3038 0.2948 0.2133 0.2715 0.2607 0.2502 0.2383 0.2383
0.2414 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.30532662
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399755.42479533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95414977
PAW double counting = 61857.46651329 -60236.77677304
entropy T*S EENTRO = 0.00192050
eigenvalues EBANDS = -2616.82967563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61693645 eV
energy without entropy = -417.61885695 energy(sigma->0) = -417.61757662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6671
total energy-change (2. order) :-0.4380581E-03 (-0.8937772E-06)
number of electron 674.0000013 magnetization -0.0047191
augmentation part 200.1684076 magnetization -0.0012612
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.169198 electrons x Angstroem
Tr[quadrupol] -14397.546892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction 9.108520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10270E-02 rms(broyden)= 0.10268E-02
rms(prec ) = 0.10919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
14.0778 9.0905 3.5787 2.6252 1.4380 1.4380 2.1885 1.9011 1.7561 1.7561
0.8225 0.8225 0.8101 0.8101 0.8800 0.8800 0.8698 0.7818 0.6183 0.5700
0.5402 0.5402 0.0655 0.4809 0.3759 0.3759 0.3500 0.3221 0.1664 0.1664
0.1680 0.1880 0.3068 0.2944 0.2185 0.2770 0.2725 0.2606 0.2500 0.2377
0.2377 0.2417 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75987017
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399755.54326880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95402030
PAW double counting = 61857.71467534 -60237.02603808
entropy T*S EENTRO = 0.00191557
eigenvalues EBANDS = -2616.16494637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61737451 eV
energy without entropy = -417.61929008 energy(sigma->0) = -417.61801304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6626
total energy-change (2. order) :-0.4613919E-03 (-0.7294194E-06)
number of electron 674.0000013 magnetization 0.0047611
augmentation part 200.1684579 magnetization 0.0054677
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.168060 electrons x Angstroem
Tr[quadrupol] -14397.510558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction 8.044421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49833E-03 rms(broyden)= 0.49785E-03
rms(prec ) = 0.56090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
13.8918 9.1210 3.9218 2.6268 1.4738 1.4738 2.3101 2.1185 1.7110 1.7110
0.8057 0.8057 0.9978 0.9978 0.7771 0.7771 0.8565 0.8565 0.6892 0.5966
0.5554 0.5554 0.5316 0.0640 0.3800 0.3800 0.3766 0.3500 0.1660 0.1660
0.1680 0.3220 0.1880 0.2137 0.3060 0.2952 0.2255 0.2717 0.2680 0.2560
0.2492 0.2446 0.2376 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.69578234
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399755.89404272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95451027
PAW double counting = 61857.78995575 -60237.10123806
entropy T*S EENTRO = 0.00192033
eigenvalues EBANDS = -2614.75112117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61783590 eV
energy without entropy = -417.61975623 energy(sigma->0) = -417.61847601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.2284677E-03 (-0.3371442E-06)
number of electron 674.0000013 magnetization 0.0007784
augmentation part 200.1682581 magnetization -0.0006081
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.166961 electrons x Angstroem
Tr[quadrupol] -14397.523895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction 7.991842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79364E-03 rms(broyden)= 0.79333E-03
rms(prec ) = 0.99270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
12.2458 6.1290 3.8035 2.2908 2.2908 1.6476 1.4023 1.4023 0.9282 0.9282
1.0641 1.0641 0.7805 0.7805 0.8149 0.8149 0.7040 0.0526 0.5895 0.5895
0.4887 0.4887 0.4848 0.3745 0.3664 0.3664 0.1666 0.1666 0.1873 0.2141
0.3206 0.3065 0.2937 0.2253 0.2727 0.2683 0.2391 0.2391 0.2464 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.64321401
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399756.22012536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95517715
PAW double counting = 61857.87302873 -60237.18410032
entropy T*S EENTRO = 0.00191439
eigenvalues EBANDS = -2614.37357032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61806437 eV
energy without entropy = -417.61997876 energy(sigma->0) = -417.61870250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3947
total energy-change (2. order) :-0.1044855E-03 (-0.1709749E-06)
number of electron 674.0000013 magnetization 0.0037097
augmentation part 200.1682538 magnetization 0.0032180
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.166041 electrons x Angstroem
Tr[quadrupol] -14397.535700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction 7.947803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65201E-03 rms(broyden)= 0.65166E-03
rms(prec ) = 0.88924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
12.2639 6.2975 4.0650 2.3326 2.3326 1.7014 1.4900 1.4900 0.9423 0.9423
1.1205 1.1205 0.7585 0.7585 0.8340 0.7511 0.7511 0.7272 0.5761 0.5761
0.0550 0.4881 0.4881 0.3785 0.3785 0.3646 0.1665 0.1665 0.1872 0.3216
0.3185 0.3066 0.2934 0.2147 0.2218 0.2732 0.2684 0.2390 0.2390 0.2507
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59918384
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399756.45060462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95530862
PAW double counting = 61857.80398846 -60237.11494938
entropy T*S EENTRO = 0.00191893
eigenvalues EBANDS = -2614.09941207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61816886 eV
energy without entropy = -417.62008779 energy(sigma->0) = -417.61880850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3964
total energy-change (2. order) :-0.8288307E-04 (-0.1335201E-06)
number of electron 674.0000013 magnetization 0.0062864
augmentation part 200.1682255 magnetization 0.0051194
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.165463 electrons x Angstroem
Tr[quadrupol] -14397.545351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000801 eV
added-field ion interaction 7.920119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50654E-03 rms(broyden)= 0.50609E-03
rms(prec ) = 0.65930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
12.2602 6.4757 4.0569 2.3739 2.2938 1.8311 1.5517 1.5517 0.9531 0.9531
1.1487 1.0733 0.7989 0.7989 0.8912 0.8126 0.8126 0.7048 0.5803 0.5803
0.0616 0.4975 0.4975 0.4757 0.3764 0.3764 0.3648 0.1666 0.1666 0.1872
0.2147 0.2147 0.3211 0.3039 0.3039 0.2902 0.2718 0.2592 0.2390 0.2390
0.2491 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57150612
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399756.64396538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95557971
PAW double counting = 61857.79129912 -60237.10209021
entropy T*S EENTRO = 0.00191906
eigenvalues EBANDS = -2613.87889751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61825174 eV
energy without entropy = -417.62017080 energy(sigma->0) = -417.61889143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3913
total energy-change (2. order) :-0.4903394E-04 (-0.1144594E-06)
number of electron 674.0000013 magnetization 0.0040254
augmentation part 200.1682158 magnetization 0.0021861
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.165157 electrons x Angstroem
Tr[quadrupol] -14397.576165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000798 eV
added-field ion interaction 8.398215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42546E-03 rms(broyden)= 0.42493E-03
rms(prec ) = 0.48583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
12.2752 6.8675 4.0533 2.6229 2.1393 2.0085 1.8357 0.9584 0.9584 1.3725
1.3725 1.0580 1.0580 0.7618 0.7618 0.8260 0.8260 0.7084 0.7084 0.5618
0.5618 0.4928 0.4928 0.0644 0.3807 0.3807 0.3699 0.1666 0.1666 0.1881
0.1881 0.3476 0.3215 0.2149 0.3068 0.2913 0.2804 0.2719 0.2597 0.2392
0.2392 0.2447 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.04960480
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399756.75097023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95570939
PAW double counting = 61857.73610119 -60237.04648101
entropy T*S EENTRO = 0.00192625
eigenvalues EBANDS = -2614.25058852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61830077 eV
energy without entropy = -417.62022702 energy(sigma->0) = -417.61894286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.2714330E-04 (-0.1097138E-06)
number of electron 674.0000013 magnetization 0.0035798
augmentation part 200.1682624 magnetization 0.0022506
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.164878 electrons x Angstroem
Tr[quadrupol] -14397.630011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction 9.367918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36681E-03 rms(broyden)= 0.36620E-03
rms(prec ) = 0.47848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
12.2724 7.2838 4.0876 2.8229 2.2057 2.2057 1.8988 1.3969 1.3969 0.9783
0.9783 1.0811 1.0811 0.7879 0.7879 0.8571 0.7676 0.7676 0.7021 0.5785
0.5785 0.0690 0.4959 0.4959 0.4596 0.3761 0.3699 0.3618 0.1666 0.1666
0.1814 0.1870 0.2143 0.3209 0.3153 0.3078 0.2916 0.2762 0.2716 0.2314
0.2548 0.2392 0.2468 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.01931065
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399756.81060585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95566020
PAW double counting = 61857.68651037 -60236.99680729
entropy T*S EENTRO = 0.00191920
eigenvalues EBANDS = -2615.16071256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61832792 eV
energy without entropy = -417.62024711 energy(sigma->0) = -417.61896765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.8554111E-05 (-0.4481677E-07)
number of electron 674.0000013 magnetization 0.0035798
augmentation part 200.1682624 magnetization 0.0022506
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.164715 electrons x Angstroem
Tr[quadrupol] -14397.658218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000794 eV
added-field ion interaction 9.850122 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50151552
Ewald energy TEWEN = 349913.73576405
-Hartree energ DENC = -399756.86409604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95566259
PAW double counting = 61857.67069721 -60236.98105369
entropy T*S EENTRO = 0.00192307
eigenvalues EBANDS = -2615.58938250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61833647 eV
energy without entropy = -417.62025954 energy(sigma->0) = -417.61897749
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9871 2 -73.9851 3 -73.9886 4 -73.9817 5 -73.9836
6 -73.9654 7 -73.9834 8 -73.9833 9 -73.9658 10 -73.9812
11 -73.9823 12 -73.9819 13 -73.9663 14 -73.9794 15 -73.9814
16 -73.9663 17 -74.4956 18 -74.4893 19 -74.4984 20 -74.4834
21 -74.4933 22 -74.4849 23 -74.4901 24 -74.4624 25 -74.4958
26 -74.4994 27 -74.4841 28 -74.4678 29 -74.5099 30 -74.5022
31 -74.4633 32 -74.5045 33 -74.4728 34 -74.4614 35 -74.4882
36 -74.4736 37 -74.4691 38 -74.4756 39 -74.4763 40 -74.4696
41 -74.4729 42 -74.4828 43 -74.4803 44 -74.4765 45 -74.4748
46 -74.4802 47 -74.4769 48 -74.4675 49 -74.0220 50 -73.9431
51 -74.2678 52 -73.9518 53 -73.9514 54 -73.9700 55 -73.9458
56 -73.9838 57 -73.9453 58 -73.9490 59 -73.9650 60 -73.9782
61 -73.9794 62 -73.9631 63 -73.9868 64 -73.9781 65 -41.2980
66 -41.0951 67 -40.0288 68 -40.7196 69 -77.9464 70 -77.2589
71 -75.8502 72 -76.0581 73 -94.3175
E-fermi : -0.3076 XC(G=0): -5.1712 alpha+bet : -5.3692
Fermi energy: -0.3076235209
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9080 1.00000
2 -22.3573 1.00000
3 -21.6035 1.00000
4 -20.3137 1.00000
5 -10.3232 1.00000
6 -10.0051 1.00000
7 -9.9260 1.00000
8 -9.6116 1.00000
9 -8.5701 1.00000
10 -8.0956 1.00000
11 -8.0903 1.00000
12 -8.0893 1.00000
13 -8.0865 1.00000
14 -8.0801 1.00000
15 -8.0794 1.00000
16 -7.6020 1.00000
17 -7.4358 1.00000
18 -7.3949 1.00000
19 -7.1693 1.00000
20 -7.1557 1.00000
21 -7.1521 1.00000
22 -7.0627 1.00000
23 -7.0138 1.00000
24 -7.0102 1.00000
25 -7.0091 1.00000
26 -6.9992 1.00000
27 -6.9981 1.00000
28 -6.9962 1.00000
29 -6.9941 1.00000
30 -6.9932 1.00000
31 -6.7598 1.00000
32 -6.5511 1.00000
33 -6.5480 1.00000
34 -6.5375 1.00000
35 -6.2588 1.00000
36 -6.2503 1.00000
37 -6.2495 1.00000
38 -6.2465 1.00000
39 -6.2447 1.00000
40 -6.2437 1.00000
41 -6.2428 1.00000
42 -6.2388 1.00000
43 -6.2386 1.00000
44 -6.2367 1.00000
45 -6.2363 1.00000
46 -6.2347 1.00000
47 -6.2331 1.00000
48 -6.2324 1.00000
49 -6.2287 1.00000
50 -6.1544 1.00000
51 -6.1483 1.00000
52 -6.1455 1.00000
53 -6.1149 1.00000
54 -6.0958 1.00000
55 -6.0889 1.00000
56 -6.0859 1.00000
57 -6.0813 1.00000
58 -6.0786 1.00000
59 -6.0759 1.00000
60 -6.0460 1.00000
61 -5.9267 1.00000
62 -5.8900 1.00000
63 -5.8859 1.00000
64 -5.8850 1.00000
65 -5.8798 1.00000
66 -5.8733 1.00000
67 -5.7935 1.00000
68 -5.7648 1.00000
69 -5.7613 1.00000
70 -5.7592 1.00000
71 -5.7565 1.00000
72 -5.7554 1.00000
73 -5.7044 1.00000
74 -5.4172 1.00000
75 -5.4110 1.00000
76 -5.4086 1.00000
77 -5.4073 1.00000
78 -5.4059 1.00000
79 -5.4039 1.00000
80 -5.3417 1.00000
81 -5.3214 1.00000
82 -5.3170 1.00000
83 -5.2641 1.00000
84 -5.2537 1.00000
85 -5.2512 1.00000
86 -5.2505 1.00000
87 -5.2488 1.00000
88 -5.2278 1.00000
89 -5.2157 1.00000
90 -5.2147 1.00000
91 -5.2117 1.00000
92 -5.2086 1.00000
93 -5.2032 1.00000
94 -5.2001 1.00000
95 -4.9307 1.00000
96 -4.8195 1.00000
97 -4.8062 1.00000
98 -4.8033 1.00000
99 -4.7982 1.00000
100 -4.7945 1.00000
101 -4.7712 1.00000
102 -4.7518 1.00000
103 -4.7511 1.00000
104 -4.7462 1.00000
105 -4.7441 1.00000
106 -4.7413 1.00000
107 -4.7397 1.00000
108 -4.7373 1.00000
109 -4.7335 1.00000
110 -4.7330 1.00000
111 -4.7291 1.00000
112 -4.7231 1.00000
113 -4.6793 1.00000
114 -4.6083 1.00000
115 -4.6027 1.00000
116 -4.5998 1.00000
117 -4.5962 1.00000
118 -4.5946 1.00000
119 -4.5293 1.00000
120 -4.3310 1.00000
121 -4.3186 1.00000
122 -4.3176 1.00000
123 -4.3145 1.00000
124 -4.3076 1.00000
125 -4.3050 1.00000
126 -4.3020 1.00000
127 -4.2988 1.00000
128 -4.2876 1.00000
129 -4.2318 1.00000
130 -4.2187 1.00000
131 -4.2125 1.00000
132 -4.1987 1.00000
133 -4.1678 1.00000
134 -4.1577 1.00000
135 -4.1502 1.00000
136 -4.1472 1.00000
137 -4.1433 1.00000
138 -4.1411 1.00000
139 -4.1049 1.00000
140 -4.0104 1.00000
141 -4.0029 1.00000
142 -3.9976 1.00000
143 -3.9957 1.00000
144 -3.9926 1.00000
145 -3.9853 1.00000
146 -3.9820 1.00000
147 -3.9797 1.00000
148 -3.9655 1.00000
149 -3.8737 1.00000
150 -3.8720 1.00000
151 -3.7766 1.00000
152 -3.7721 1.00000
153 -3.7684 1.00000
154 -3.7654 1.00000
155 -3.7616 1.00000
156 -3.7470 1.00000
157 -3.6880 1.00000
158 -3.6812 1.00000
159 -3.6778 1.00000
160 -3.5374 1.00000
161 -3.5220 1.00000
162 -3.5207 1.00000
163 -3.5188 1.00000
164 -3.5164 1.00000
165 -3.5080 1.00000
166 -3.4458 1.00000
167 -3.4343 1.00000
168 -3.4228 1.00000
169 -3.4208 1.00000
170 -3.4106 1.00000
171 -3.4068 1.00000
172 -3.4016 1.00000
173 -3.4003 1.00000
174 -3.3572 1.00000
175 -3.3522 1.00000
176 -3.3421 1.00000
177 -3.3333 1.00000
178 -3.3284 1.00000
179 -3.3264 1.00000
180 -3.3251 1.00000
181 -3.3232 1.00000
182 -3.3212 1.00000
183 -3.3200 1.00000
184 -3.3170 1.00000
185 -3.3149 1.00000
186 -3.3139 1.00000
187 -3.3112 1.00000
188 -3.3090 1.00000
189 -3.3048 1.00000
190 -3.3007 1.00000
191 -3.3001 1.00000
192 -3.2973 1.00000
193 -3.2844 1.00000
194 -3.2052 1.00000
195 -3.1870 1.00000
196 -3.1850 1.00000
197 -3.1792 1.00000
198 -3.1743 1.00000
199 -3.1733 1.00000
200 -3.1629 1.00000
201 -3.1290 1.00000
202 -3.1254 1.00000
203 -3.1154 1.00000
204 -3.1047 1.00000
205 -3.1036 1.00000
206 -3.0755 1.00000
207 -3.0666 1.00000
208 -3.0278 1.00000
209 -3.0258 1.00000
210 -3.0187 1.00000
211 -3.0003 1.00000
212 -2.9990 1.00000
213 -2.9966 1.00000
214 -2.9814 1.00000
215 -2.9625 1.00000
216 -2.9032 1.00000
217 -2.6838 1.00000
218 -2.6222 1.00000
219 -2.6174 1.00000
220 -2.6148 1.00000
221 -2.6143 1.00000
222 -2.6104 1.00000
223 -2.6048 1.00000
224 -2.5442 1.00000
225 -2.5428 1.00000
226 -2.5400 1.00000
227 -2.5379 1.00000
228 -2.5374 1.00000
229 -2.5339 1.00000
230 -2.5051 1.00000
231 -2.5018 1.00000
232 -2.4969 1.00000
233 -2.4347 1.00000
234 -2.4258 1.00000
235 -2.4015 1.00000
236 -2.3540 1.00000
237 -2.3496 1.00000
238 -2.3440 1.00000
239 -2.3416 1.00000
240 -2.3398 1.00000
241 -2.3285 1.00000
242 -2.2651 1.00000
243 -2.2509 1.00000
244 -2.2462 1.00000
245 -2.2432 1.00000
246 -2.2398 1.00000
247 -2.1475 1.00000
248 -1.9780 1.00000
249 -1.9706 1.00000
250 -1.9673 1.00000
251 -1.9484 1.00000
252 -1.9474 1.00000
253 -1.9455 1.00000
254 -1.9036 1.00000
255 -1.8943 1.00000
256 -1.8875 1.00000
257 -1.8847 1.00000
258 -1.8681 1.00000
259 -1.8625 1.00000
260 -1.8591 1.00000
261 -1.8570 1.00000
262 -1.8528 1.00000
263 -1.8290 1.00000
264 -1.8264 1.00000
265 -1.8250 1.00000
266 -1.8229 1.00000
267 -1.8210 1.00000
268 -1.8145 1.00000
269 -1.6744 1.00000
270 -1.6675 1.00000
271 -1.6659 1.00000
272 -1.6514 1.00000
273 -1.6374 1.00000
274 -1.6348 1.00000
275 -1.5980 1.00000
276 -1.5896 1.00000
277 -1.5817 1.00000
278 -1.5779 1.00000
279 -1.5663 1.00000
280 -1.5486 1.00000
281 -1.5335 1.00000
282 -1.5281 1.00000
283 -1.5237 1.00000
284 -1.5197 1.00000
285 -1.5164 1.00000
286 -1.5103 1.00000
287 -1.5062 1.00000
288 -1.3866 1.00000
289 -1.3849 1.00000
290 -1.3721 1.00000
291 -1.3692 1.00000
292 -1.3655 1.00000
293 -1.3635 1.00000
294 -1.3442 1.00000
295 -1.2706 1.00000
296 -1.2661 1.00000
297 -1.2549 1.00000
298 -1.0785 1.00000
299 -1.0739 1.00000
300 -1.0476 1.00000
301 -0.8775 1.00000
302 -0.8687 1.00000
303 -0.8486 1.00000
304 -0.8434 1.00000
305 -0.8404 1.00000
306 -0.8373 1.00000
307 -0.7919 1.00000
308 -0.7893 1.00000
309 -0.7595 1.00000
310 -0.6536 1.00000
311 -0.6473 1.00000
312 -0.6445 1.00000
313 -0.6380 1.00000
314 -0.6359 1.00000
315 -0.5715 1.00000
316 -0.5396 1.00000
317 -0.5303 1.00000
318 -0.4708 1.00002
319 -0.4463 1.00031
320 -0.4440 1.00040
321 -0.4369 1.00079
322 -0.3387 0.92951
323 -0.3305 0.84552
324 -0.2856 0.16480
325 -0.2831 0.13544
326 -0.2696 0.02067
327 -0.2669 0.00628
328 -0.2646 -0.00390
329 -0.2638 -0.00694
330 -0.2625 -0.01171
331 -0.2596 -0.02054
332 -0.2575 -0.02545
333 -0.2567 -0.02697
334 -0.2546 -0.03038
335 -0.2360 -0.03055
336 -0.2163 -0.01341
337 -0.2137 -0.01158
338 -0.2114 -0.01014
339 -0.0653 -0.00000
340 -0.0576 -0.00000
341 -0.0490 -0.00000
342 -0.0422 -0.00000
343 -0.0381 -0.00000
344 -0.0343 -0.00000
345 -0.0312 -0.00000
346 -0.0307 -0.00000
347 -0.0137 -0.00000
348 -0.0123 -0.00000
349 -0.0089 -0.00000
350 -0.0051 -0.00000
351 -0.0031 -0.00000
352 -0.0003 -0.00000
353 0.1289 -0.00000
354 0.2589 -0.00000
355 0.2626 -0.00000
356 0.2692 -0.00000
357 0.2882 -0.00000
358 0.2893 -0.00000
359 0.2963 -0.00000
360 0.3934 -0.00000
361 0.6318 -0.00000
362 0.6356 -0.00000
363 0.6850 -0.00000
364 1.7472 0.00000
365 1.7488 0.00000
366 1.7510 0.00000
367 1.7529 0.00000
368 1.7542 0.00000
369 1.7547 0.00000
370 1.8537 0.00000
371 2.0286 0.00000
372 2.0490 0.00000
373 2.0660 0.00000
374 2.0803 0.00000
375 2.0837 0.00000
376 2.0869 0.00000
377 2.0961 0.00000
378 2.1169 0.00000
379 2.2449 0.00000
380 2.2701 0.00000
381 2.2740 0.00000
382 2.2849 0.00000
383 2.2906 0.00000
384 2.2992 0.00000
385 2.3338 0.00000
386 2.4202 0.00000
387 2.4274 0.00000
388 2.4589 0.00000
389 2.7627 0.00000
390 2.7688 0.00000
391 2.7754 0.00000
392 3.3688 0.00000
393 3.3940 0.00000
394 3.3986 0.00000
395 3.4059 0.00000
396 3.4231 0.00000
397 3.5029 0.00000
398 4.1151 0.00000
399 4.2056 0.00000
400 4.2778 0.00000
401 4.3771 0.00000
402 4.3979 0.00000
403 4.4738 0.00000
404 4.7020 0.00000
405 5.1268 0.00000
406 5.1927 0.00000
407 5.2132 0.00000
408 5.2342 0.00000
409 5.2560 0.00000
410 5.2760 0.00000
411 5.2975 0.00000
412 5.3605 0.00000
413 5.4790 0.00000
414 5.5988 0.00000
415 5.6435 0.00000
416 5.7103 0.00000
417 5.7564 0.00000
418 5.7860 0.00000
419 5.8164 0.00000
420 5.9340 0.00000
421 5.9424 0.00000
422 6.0379 0.00000
423 6.1053 0.00000
424 6.2141 0.00000
425 6.2729 0.00000
426 6.3084 0.00000
427 6.3319 0.00000
428 6.3710 0.00000
429 6.4066 0.00000
430 6.5276 0.00000
431 6.7191 0.00000
432 6.8045 0.00000
433 6.8190 0.00000
434 6.8615 0.00000
435 6.8919 0.00000
436 6.9649 0.00000
437 7.0255 0.00000
438 7.0659 0.00000
439 7.0792 0.00000
440 7.0986 0.00000
441 7.1567 0.00000
442 7.2216 0.00000
443 7.2491 0.00000
444 7.3287 0.00000
445 7.3666 0.00000
446 7.4275 0.00000
447 7.4696 0.00000
448 7.5327 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9079 1.00000
2 -22.3571 1.00000
3 -21.6033 1.00000
4 -20.3136 1.00000
5 -10.3229 1.00000
6 -10.0049 1.00000
7 -9.6833 1.00000
8 -9.6108 1.00000
9 -9.0029 1.00000
10 -8.3950 1.00000
11 -8.3917 1.00000
12 -8.3304 1.00000
13 -7.7112 1.00000
14 -7.5778 1.00000
15 -7.5021 1.00000
16 -7.4975 1.00000
17 -7.3720 1.00000
18 -7.1985 1.00000
19 -7.1811 1.00000
20 -7.1699 1.00000
21 -7.1613 1.00000
22 -7.1568 1.00000
23 -6.9954 1.00000
24 -6.9848 1.00000
25 -6.9293 1.00000
26 -6.8486 1.00000
27 -6.8260 1.00000
28 -6.8206 1.00000
29 -6.7766 1.00000
30 -6.7613 1.00000
31 -6.7473 1.00000
32 -6.6589 1.00000
33 -6.6413 1.00000
34 -6.6170 1.00000
35 -6.5448 1.00000
36 -6.5386 1.00000
37 -6.5289 1.00000
38 -6.4360 1.00000
39 -6.4248 1.00000
40 -6.4203 1.00000
41 -6.4006 1.00000
42 -6.3959 1.00000
43 -6.2946 1.00000
44 -6.2893 1.00000
45 -6.2740 1.00000
46 -6.2378 1.00000
47 -6.1829 1.00000
48 -6.1809 1.00000
49 -6.1251 1.00000
50 -6.1161 1.00000
51 -6.1031 1.00000
52 -6.0891 1.00000
53 -6.0866 1.00000
54 -6.0754 1.00000
55 -6.0664 1.00000
56 -6.0622 1.00000
57 -6.0403 1.00000
58 -6.0350 1.00000
59 -6.0234 1.00000
60 -6.0196 1.00000
61 -6.0134 1.00000
62 -6.0095 1.00000
63 -6.0077 1.00000
64 -6.0054 1.00000
65 -5.9337 1.00000
66 -5.9291 1.00000
67 -5.8680 1.00000
68 -5.8515 1.00000
69 -5.8196 1.00000
70 -5.7896 1.00000
71 -5.7561 1.00000
72 -5.7253 1.00000
73 -5.6799 1.00000
74 -5.6713 1.00000
75 -5.6701 1.00000
76 -5.6215 1.00000
77 -5.5963 1.00000
78 -5.5899 1.00000
79 -5.4758 1.00000
80 -5.4727 1.00000
81 -5.3661 1.00000
82 -5.3592 1.00000
83 -5.3046 1.00000
84 -5.2985 1.00000
85 -5.2712 1.00000
86 -5.2505 1.00000
87 -5.2375 1.00000
88 -5.1500 1.00000
89 -5.1456 1.00000
90 -5.1308 1.00000
91 -5.1259 1.00000
92 -5.0923 1.00000
93 -5.0731 1.00000
94 -5.0661 1.00000
95 -5.0559 1.00000
96 -5.0183 1.00000
97 -4.9669 1.00000
98 -4.9556 1.00000
99 -4.9240 1.00000
100 -4.8955 1.00000
101 -4.8671 1.00000
102 -4.8532 1.00000
103 -4.8421 1.00000
104 -4.8176 1.00000
105 -4.8093 1.00000
106 -4.7883 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) -37.66034
E6 (eV) : -19.8993
E8 (eV) : -17.7610
% 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 385534.52951384771.89626************ -215.19510 302.74387 157.54673
Hartree395683.47599395081.64071************ -89.72565 205.53040 184.13647
E(xc) -2991.02309 -2991.71772 -3010.57385 -0.51193 0.36303 -0.18923
Local ************************799221.09071 278.05374 -501.51980 -350.83392
n-local 310.13370 309.78012 247.09588 -0.44231 0.48487 -0.76453
augment 3336.10680 3337.13068 3449.74220 1.28664 -0.82547 0.53230
Kinetic 9854.20549 9860.04386 10171.57915 26.79992 -7.07733 10.61002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63224 -39.56724 -26.57234 0.00115 -0.01839 -0.03465
-------------------------------------------------------------------------------------
Total -65.67136 -65.03670 4.86228 0.26646 -0.31882 1.00319
in kB -34.02150 -33.69272 2.51894 0.13804 -0.16517 0.51971
external pressure = -21.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449950 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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0.169E+01 -.739E+00 0.106E+04 -.171E+01 0.726E+00 -.106E+04 -.106E-01 -.855E-02 -.211E+00 0.454E-03 0.711E-03 -.737E-02
0.196E+01 -.115E+01 0.106E+04 -.198E+01 0.109E+01 -.106E+04 0.101E-01 0.141E-02 -.294E+00 -.240E-03 0.368E-03 -.668E-02
-.291E+01 0.201E+01 0.106E+04 0.290E+01 -.200E+01 -.106E+04 0.250E-01 -.287E-01 -.336E+00 0.274E-03 0.429E-03 -.675E-02
-.287E+00 0.144E+01 0.105E+04 0.280E+00 -.142E+01 -.105E+04 0.178E-01 -.123E-01 -.303E+00 -.869E-03 -.103E-02 -.631E-02
0.366E+00 0.292E+01 0.106E+04 -.433E+00 -.289E+01 -.106E+04 0.241E-01 -.117E-01 -.301E+00 -.309E-03 -.601E-03 -.695E-02
-.182E+00 -.130E+01 0.105E+04 0.194E+00 0.131E+01 -.105E+04 -.100E-01 -.811E-02 -.300E+00 0.858E-03 -.737E-03 -.669E-02
0.238E+01 0.126E+02 -.758E+03 -.260E+01 -.125E+02 0.758E+03 0.213E+00 -.109E+00 0.122E+00 0.180E-03 -.627E-03 -.729E-02
0.113E+02 -.117E+02 -.770E+03 -.113E+02 0.116E+02 0.770E+03 0.423E-02 0.161E+00 0.208E+00 -.397E-03 0.106E-02 -.747E-02
0.154E+02 0.826E+01 -.789E+03 -.152E+02 -.810E+01 0.789E+03 -.278E+00 -.164E+00 0.375E-01 -.407E-03 -.383E-03 -.778E-02
0.594E+01 -.493E+01 -.779E+03 -.592E+01 0.493E+01 0.779E+03 -.208E-01 0.121E-02 0.434E+00 -.150E-02 0.155E-02 -.783E-02
-.200E+01 0.139E+02 -.775E+03 0.205E+01 -.139E+02 0.775E+03 -.446E-01 -.255E-01 0.512E+00 -.740E-03 -.183E-02 -.734E-02
-.747E+00 -.389E+00 -.787E+03 0.767E+00 0.392E+00 0.787E+03 -.132E-01 0.473E-02 0.460E+00 -.937E-03 -.420E-03 -.788E-02
0.406E+01 0.111E+02 -.778E+03 -.406E+01 -.111E+02 0.778E+03 -.506E-03 0.268E-02 0.431E+00 0.515E-04 -.235E-02 -.796E-02
0.495E+01 -.500E+01 -.779E+03 -.490E+01 0.500E+01 0.779E+03 -.443E-01 0.530E-02 0.523E+00 -.140E-02 0.262E-04 -.750E-02
-.108E+02 -.721E+01 -.776E+03 0.108E+02 0.720E+01 0.776E+03 0.650E-02 0.337E-02 0.443E+00 0.273E-03 0.193E-02 -.776E-02
-.130E+02 0.881E+01 -.754E+03 0.130E+02 -.888E+01 0.753E+03 0.681E-03 0.730E-01 0.525E+00 0.472E-03 0.853E-03 -.700E-02
-.638E+01 -.123E+02 -.747E+03 0.636E+01 0.123E+02 0.746E+03 0.146E-01 -.152E-01 0.403E+00 0.163E-02 0.148E-02 -.750E-02
-.355E+01 0.379E+01 -.777E+03 0.359E+01 -.383E+01 0.777E+03 -.368E-01 0.398E-01 0.523E+00 -.247E-03 0.118E-02 -.757E-02
-.530E+01 -.841E+01 -.781E+03 0.530E+01 0.840E+01 0.781E+03 -.378E-02 0.142E-01 0.455E+00 0.136E-02 -.347E-03 -.798E-02
0.178E+01 0.142E+01 -.783E+03 -.181E+01 -.138E+01 0.782E+03 0.327E-01 -.364E-01 0.507E+00 0.100E-02 -.139E-02 -.779E-02
0.105E+01 -.133E+02 -.770E+03 -.111E+01 0.133E+02 0.770E+03 0.628E-01 -.225E-01 0.547E+00 0.977E-03 0.294E-04 -.757E-02
-.386E+01 0.421E+01 -.789E+03 0.386E+01 -.421E+01 0.789E+03 0.909E-02 0.824E-02 0.378E+00 -.312E-03 -.768E-03 -.722E-02
-.363E+02 0.217E+02 -.242E+04 0.368E+02 -.218E+02 0.242E+04 -.473E+00 0.911E-01 0.102E+01 0.702E-03 0.389E-03 -.305E-02
0.596E+01 0.775E+02 -.257E+04 -.579E+01 -.778E+02 0.256E+04 -.178E+00 0.353E+00 0.982E+00 0.147E-03 -.113E-02 -.334E-02
0.598E+02 0.234E+02 -.244E+04 -.600E+02 -.236E+02 0.244E+04 0.180E+00 0.160E+00 0.206E+01 0.183E-03 0.756E-04 -.250E-02
-.310E+02 0.536E+02 -.260E+04 0.310E+02 -.536E+02 0.260E+04 -.321E-02 0.318E-01 0.677E+00 -.276E-03 -.323E-03 -.307E-02
0.106E+02 -.825E+02 -.252E+04 -.104E+02 0.829E+02 0.252E+04 -.178E+00 -.423E+00 0.824E+00 0.699E-03 0.461E-03 -.336E-02
0.487E+01 -.212E+02 -.263E+04 -.489E+01 0.212E+02 0.263E+04 0.165E-01 0.481E-02 0.922E+00 -.456E-03 -.124E-03 -.345E-02
0.428E+02 -.475E+02 -.258E+04 -.429E+02 0.477E+02 0.258E+04 0.144E+00 -.250E+00 0.726E+00 -.876E-03 0.862E-03 -.354E-02
0.177E+01 0.113E+02 -.263E+04 -.177E+01 -.114E+02 0.263E+04 -.423E-02 0.279E-01 0.946E+00 -.658E-03 -.502E-03 -.398E-02
0.312E+02 0.399E+02 -.261E+04 -.314E+02 -.403E+02 0.260E+04 0.183E+00 0.351E+00 0.118E+01 0.392E-03 -.115E-02 -.339E-02
0.346E+02 0.731E+01 -.260E+04 -.349E+02 -.731E+01 0.260E+04 0.371E+00 -.114E-01 0.107E+01 -.609E-03 0.800E-03 -.334E-02
-.701E+01 0.169E+02 -.263E+04 0.701E+01 -.169E+02 0.263E+04 0.275E-02 -.105E-03 0.969E+00 -.273E-03 -.267E-03 -.316E-02
-.533E+02 0.103E+02 -.258E+04 0.534E+02 -.103E+02 0.258E+04 -.837E-01 -.549E-02 0.808E+00 -.281E-03 0.972E-03 -.356E-02
-.561E+01 0.176E+01 -.263E+04 0.561E+01 -.181E+01 0.263E+04 -.465E-02 0.563E-01 0.982E+00 0.207E-03 -.905E-03 -.455E-02
-.436E+02 -.571E+02 -.257E+04 0.436E+02 0.570E+02 0.257E+04 -.178E-01 0.226E-01 0.522E+00 0.777E-03 0.591E-03 -.433E-02
-.936E+00 -.317E+02 -.262E+04 0.968E+00 0.317E+02 0.262E+04 -.329E-01 0.190E-01 0.953E+00 0.907E-03 -.646E-03 -.395E-02
-.111E+02 -.212E+02 -.262E+04 0.111E+02 0.212E+02 0.262E+04 0.322E-01 -.360E-03 0.977E+00 -.600E-03 0.897E-03 -.443E-02
-.480E+02 0.886E+02 -.272E+03 0.520E+02 -.956E+02 0.271E+03 -.398E+01 0.696E+01 0.159E+01 -.409E-05 -.416E-04 0.702E-04
-.467E+02 -.673E+02 -.251E+03 0.505E+02 0.732E+02 0.247E+03 -.368E+01 -.576E+01 0.415E+01 0.127E-04 0.118E-05 0.151E-04
-.373E+02 0.150E+01 -.314E+03 0.443E+02 -.126E+01 0.316E+03 -.709E+01 -.249E+00 -.175E+01 0.233E-04 -.195E-04 0.111E-03
0.522E+02 -.796E+02 -.324E+03 -.556E+02 0.869E+02 0.325E+03 0.347E+01 -.732E+01 -.143E+01 -.657E-04 0.583E-04 0.157E-03
0.435E+01 0.296E+02 -.169E+04 -.352E+02 -.245E+02 0.171E+04 0.305E+02 -.520E+01 -.239E+02 -.510E-04 -.138E-03 0.234E-03
0.142E+03 0.604E+02 -.187E+04 -.160E+03 -.974E+02 0.186E+04 0.186E+02 0.370E+02 0.391E+01 -.195E-03 -.964E-04 0.933E-03
-.318E+03 0.321E+02 -.144E+04 0.366E+03 -.342E+02 0.144E+04 -.480E+02 0.241E+01 0.680E+01 0.375E-03 -.154E-03 0.173E-02
0.138E+03 -.240E+03 -.143E+04 -.160E+03 0.280E+03 0.145E+04 0.225E+02 -.404E+02 -.173E+02 -.215E-03 0.341E-03 0.204E-02
0.932E+02 0.173E+03 -.146E+04 -.979E+02 -.182E+03 0.147E+04 0.533E+01 0.833E+01 -.171E+01 0.288E-04 -.270E-03 0.170E-02
-----------------------------------------------------------------------------------------------
-.176E+02 0.400E+01 0.304E+02 -.171E-12 -.199E-12 -.250E-11 0.176E+02 -.399E+01 -.301E+02 -.119E-03 -.329E-03 -.306E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07992 6.39854 29.04723 -0.005429 0.005273 -0.131598
9.69442 8.79831 29.04665 -0.000591 -0.003544 -0.131836
8.30893 6.39863 29.04699 0.003848 0.005343 -0.132297
6.92264 8.79900 29.04516 -0.001837 0.003271 -0.156117
12.46596 3.99767 29.04905 -0.005689 -0.002122 -0.121284
11.07980 1.59756 29.04637 -0.013693 -0.002744 -0.154545
9.69456 3.99762 29.04585 -0.001460 -0.002566 -0.154256
2.76508 1.59775 29.04940 -0.006514 0.000874 -0.125197
15.23749 8.79952 29.04531 -0.001953 0.014812 -0.148709
13.85153 6.39860 29.04769 -0.003525 0.009445 -0.123128
12.46605 8.79863 29.04584 0.000543 0.003700 -0.150653
5.53667 6.39874 29.04682 0.001056 0.008275 -0.124762
8.30917 1.59695 29.04615 0.011287 -0.003525 -0.154421
6.92290 3.99752 29.04679 0.006180 0.000049 -0.123574
5.53684 1.59704 29.04864 0.004792 -0.003571 -0.124291
4.15056 3.99762 29.04852 -0.002437 0.001630 -0.138590
12.46601 7.19714 2.27211 -0.002078 -0.017565 0.095605
11.08116 4.79794 2.27218 0.011455 0.003622 0.088915
9.69482 7.19773 2.27369 0.002280 -0.005767 0.127194
13.85400 4.79626 2.27795 0.030421 -0.028388 0.177459
11.07979 9.59807 2.27224 -0.012200 -0.004302 0.092369
4.15101 2.39929 2.27870 -0.015478 0.028011 0.161071
8.30980 9.59882 2.27143 0.013572 0.001105 0.083423
12.47058 2.39937 2.27646 0.058650 0.027931 0.134740
8.30909 4.79782 2.27012 0.005644 0.008646 0.081914
6.92338 7.19841 2.27015 0.009378 -0.000996 0.087777
5.53550 4.79673 2.27398 -0.033785 -0.020948 0.145919
15.23777 7.19590 2.27135 -0.000389 -0.050764 0.109620
9.69572 2.39671 2.27179 0.016565 -0.016769 0.088075
13.85246 9.59915 2.27156 0.010282 0.006821 0.087107
6.92045 2.39807 2.27253 -0.042477 0.014644 0.104102
16.62429 9.59998 2.27021 0.003148 0.009124 0.078196
5.52718 3.19596 4.54103 -0.002048 -0.000170 0.026887
4.15323 5.58746 4.54481 0.002408 0.004507 0.035581
2.77919 3.19996 4.55956 0.001094 0.002373 0.040944
12.46650 5.59379 4.52961 0.000403 -0.000793 0.043001
6.92805 0.79418 4.52312 0.000949 0.005568 0.036669
11.08471 7.99358 4.52653 0.005590 0.006398 0.032323
4.15205 0.78870 4.52819 0.000529 0.005230 0.042981
13.85720 7.99548 4.52048 0.001549 0.001835 0.037249
9.69644 5.59002 4.52895 0.000527 -0.005661 0.030576
8.31502 3.18648 4.51498 -0.002688 0.000862 0.036160
6.92781 5.59833 4.51957 -0.002570 -0.002943 0.040070
11.08622 3.19017 4.52293 -0.003178 0.001064 0.041906
8.30904 7.99447 4.52633 -0.005534 0.003779 0.034460
1.38019 0.79574 4.52276 -0.001870 0.002357 0.035335
5.53558 7.99929 4.51638 -0.002775 -0.000809 0.038588
9.69753 0.79280 4.53177 0.000672 0.003647 0.031580
6.94649 3.98496 6.78048 0.004205 0.003884 -0.020401
5.54751 1.56483 6.82026 -0.003635 0.015854 -0.000950
4.14810 3.98302 6.88937 0.010216 -0.007571 -0.072751
8.31552 1.58294 6.83776 -0.001914 0.009062 -0.005054
5.55172 6.40901 6.81101 -0.004827 -0.018852 0.008641
15.24145 8.79053 6.83037 0.001669 0.006523 -0.016721
13.84346 6.40451 6.82313 0.005950 -0.007742 -0.005122
12.47114 8.78652 6.82878 -0.002257 0.002262 -0.016995
2.75972 1.56619 6.82567 0.004846 0.011655 -0.001266
12.44774 3.98923 6.82827 0.009397 -0.000862 -0.009115
11.08225 1.58559 6.83191 -0.007614 -0.000752 -0.011452
9.70200 3.98626 6.83154 -0.014085 0.005172 -0.004873
9.69819 8.78146 6.83040 -0.004747 0.001152 -0.017237
8.31753 6.39044 6.83875 -0.013107 -0.012899 0.012709
6.92648 8.78737 6.82700 0.000151 -0.002065 -0.018565
11.08001 6.38923 6.83271 -0.003157 0.000611 -0.017815
7.31365 3.40427 9.54078 0.045178 -0.023046 -0.071620
7.29013 4.92754 9.22065 0.124462 0.161386 -0.244857
5.20356 4.17955 9.37758 -0.087383 -0.013220 -0.099533
3.84417 4.99626 9.31065 -0.014147 -0.049747 0.022967
6.82336 4.23191 9.73996 -0.329264 -0.076510 -0.971837
4.23209 4.11361 9.13718 -0.185595 0.020348 0.019482
8.53675 4.44463 11.74008 -0.414723 0.299571 0.313066
6.46327 5.69919 12.42677 0.226720 0.068098 -0.403674
7.08850 4.47587 11.94931 0.621037 -0.408564 1.500436
-----------------------------------------------------------------------------------
total drift: 0.000755 0.000588 -0.001087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2786717703 eV
energy without entropy= -455.2805948368 energy(sigma->0) = -455.27931279
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.205 7.797
7 0.376 0.216 7.204 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.215 7.205 7.797
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.204 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.205 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.216 7.203 7.796
17 0.367 0.276 7.198 7.840
18 0.366 0.275 7.199 7.840
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.366 0.276 7.199 7.841
24 0.366 0.274 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 0.276 7.196 7.839
30 0.366 0.276 7.197 7.839
31 0.366 0.275 7.202 7.842
32 0.367 0.276 7.197 7.839
33 0.366 0.274 7.197 7.837
34 0.365 0.272 7.197 7.835
35 0.366 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.198 7.839
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 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
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 1.149 0.615 0.349 2.113
66 1.145 0.628 0.347 2.120
67 1.138 0.711 0.336 2.185
68 1.166 0.621 0.348 2.134
69 0.148 0.643 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.525 0.690 0.110 1.325
--------------------------------------------------
tot 29.44 21.49 462.34 513.27
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): 6660.224
User time (sec): 5197.661
System time (sec): 1462.563
Elapsed time (sec): 6671.547
Maximum memory used (kb): 206132.
Average memory used (kb): N/A
Minor page faults: 641153
Major page faults: 6
Voluntary context switches: 3547