./iterations/neb1_max1_image03_iter2_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 02:11:47
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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.415 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 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.79
23 2.79
5 0.915 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 2.77 32 2.78 29 2.78
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.78
22 2.79
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.79 30 2.79
32 2.79
10 0.915 0.666 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.79
11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.665 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.79
31 2.79
14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.79
27 2.79
15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.79
16 0.165 0.416 0.000- 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 0.749 0.749 0.078- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.77 10 2.78 1 2.79 11 2.79
18 0.749 0.499 0.078- 41 2.77 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 24 2.76 36 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
16 2.79 5 2.79 35 2.79 10 2.79
21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.78 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77
35 2.79 16 2.79 8 2.79 15 2.79
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.78 5 2.79 6 2.80 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.78 14 2.78 3 2.78
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77
25 2.77 3 2.78 12 2.78 4 2.79
27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 34 2.79 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78
24 2.78 6 2.78 7 2.79 13 2.79
30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 13 2.78 11 2.79 9 2.79
31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.78
15 2.78 33 2.78 14 2.79 13 2.79
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78
47 2.78 28 2.79 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.77 41 2.77 38 2.77 18 2.77 44 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 21 2.77 31 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 38 2.77 21 2.77 23 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.77 43 2.77 36 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.81 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 32 2.77 29 2.77 37 2.77
30 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 33 2.80
51 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 57 2.79 49 2.80 50 2.80 35 2.80
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 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 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 58 2.79 36 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 59 2.76 61 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.666 0.235- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.498 0.360 0.323- 69 0.97 66 1.54 67 2.41 49 2.73
66 0.412 0.519 0.316- 69 0.97 65 1.54 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.319- 70 0.96 67 1.57 51 2.67
69 0.408 0.442 0.330- 66 0.97 65 0.97
70 0.163 0.445 0.316- 68 0.96 67 0.99
71 0.550 0.455 0.404-
72 0.298 0.583 0.421-
73 0.420 0.460 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665052310 0.665734910 0.999958510
0.415185350 0.915606780 0.999890930
0.415177590 0.665771020 0.999931400
0.165084460 0.915786410 0.999804300
0.915181000 0.415650000 0.000150760
0.915119400 0.165774240 0.999947670
0.665233820 0.415619520 0.999880800
0.165147700 0.165797280 0.000199190
0.914986360 0.915795030 0.999802020
0.915037020 0.665673230 0.999999400
0.665127710 0.915649760 0.999870170
0.165044860 0.665747390 0.999899610
0.665249170 0.165564100 0.999918710
0.415175440 0.415574220 0.999890420
0.415120950 0.165590580 0.000110120
0.165079290 0.415585760 0.000153170
0.748597950 0.748809880 0.078436380
0.748695080 0.498923400 0.078468320
0.498663400 0.748873610 0.078499500
0.998831980 0.498798870 0.078775500
0.498564380 0.998844030 0.078465250
0.248578030 0.249195840 0.078928610
0.248696190 0.999049120 0.078404020
0.999064110 0.249293460 0.078779640
0.498678650 0.498815970 0.078261320
0.248553920 0.749051080 0.078248130
0.248576600 0.498866180 0.078437650
0.998572070 0.748797560 0.078288830
0.748739710 0.248970140 0.078432200
0.748471280 0.999048240 0.078406460
0.498264700 0.249013250 0.078445050
0.998517330 0.999322280 0.078281020
0.331035550 0.332350870 0.156754840
0.082377350 0.581663340 0.156700790
0.083054200 0.332753860 0.157686250
0.832033090 0.581869830 0.156370520
0.582235880 0.082136130 0.156164940
0.582425800 0.831879610 0.156224850
0.332258130 0.081537850 0.156407520
0.832283500 0.832315660 0.155929530
0.582530420 0.581453400 0.156236570
0.582938400 0.331211140 0.155719430
0.332273220 0.582637810 0.155711210
0.832987410 0.331533530 0.156147770
0.331912340 0.832253930 0.156083560
0.082076520 0.082473470 0.156187240
0.081475000 0.832959490 0.155635050
0.832324960 0.082123580 0.156319730
0.416760410 0.414752850 0.233408600
0.417082190 0.162767140 0.235316970
0.163972020 0.415295460 0.237669740
0.666329550 0.164292160 0.235696550
0.165324460 0.667712560 0.234379000
0.915586420 0.915342390 0.235425710
0.913488040 0.666971820 0.235126360
0.665847960 0.914814210 0.235466300
0.166018670 0.163024580 0.235722910
0.913694850 0.415105980 0.235714350
0.915806860 0.164706590 0.235623110
0.666515840 0.414712480 0.235366670
0.416098680 0.914357110 0.235557620
0.416304590 0.665590490 0.235465800
0.165885540 0.915023130 0.235320790
0.665412980 0.665040180 0.235619700
0.498289760 0.360432180 0.323196460
0.411763700 0.518911370 0.315960620
0.251507790 0.444829040 0.321874710
0.089267170 0.540520430 0.319466500
0.408223470 0.441613420 0.329827130
0.163065070 0.445278660 0.316301060
0.550290530 0.454513950 0.404200470
0.297664250 0.582746460 0.421259360
0.419673810 0.460218140 0.411570080
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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 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)
0.66505231 0.66573491 0.99995851
0.41518535 0.91560678 0.99989093
0.41517759 0.66577102 0.99993140
0.16508446 0.91578641 0.99980430
0.91518100 0.41565000 0.00015076
0.91511940 0.16577424 0.99994767
0.66523382 0.41561952 0.99988080
0.16514770 0.16579728 0.00019919
0.91498636 0.91579503 0.99980202
0.91503702 0.66567323 0.99999940
0.66512771 0.91564976 0.99987017
0.16504486 0.66574739 0.99989961
0.66524917 0.16556410 0.99991871
0.41517544 0.41557422 0.99989042
0.41512095 0.16559058 0.00011012
0.16507929 0.41558576 0.00015317
0.74859795 0.74880988 0.07843638
0.74869508 0.49892340 0.07846832
0.49866340 0.74887361 0.07849950
0.99883198 0.49879887 0.07877550
0.49856438 0.99884403 0.07846525
0.24857803 0.24919584 0.07892861
0.24869619 0.99904912 0.07840402
0.99906411 0.24929346 0.07877964
0.49867865 0.49881597 0.07826132
0.24855392 0.74905108 0.07824813
0.24857660 0.49886618 0.07843765
0.99857207 0.74879756 0.07828883
0.74873971 0.24897014 0.07843220
0.74847128 0.99904824 0.07840646
0.49826470 0.24901325 0.07844505
0.99851733 0.99932228 0.07828102
0.33103555 0.33235087 0.15675484
0.08237735 0.58166334 0.15670079
0.08305420 0.33275386 0.15768625
0.83203309 0.58186983 0.15637052
0.58223588 0.08213613 0.15616494
0.58242580 0.83187961 0.15622485
0.33225813 0.08153785 0.15640752
0.83228350 0.83231566 0.15592953
0.58253042 0.58145340 0.15623657
0.58293840 0.33121114 0.15571943
0.33227322 0.58263781 0.15571121
0.83298741 0.33153353 0.15614777
0.33191234 0.83225393 0.15608356
0.08207652 0.08247347 0.15618724
0.08147500 0.83295949 0.15563505
0.83232496 0.08212358 0.15631973
0.41676041 0.41475285 0.23340860
0.41708219 0.16276714 0.23531697
0.16397202 0.41529546 0.23766974
0.66632955 0.16429216 0.23569655
0.16532446 0.66771256 0.23437900
0.91558642 0.91534239 0.23542571
0.91348804 0.66697182 0.23512636
0.66584796 0.91481421 0.23546630
0.16601867 0.16302458 0.23572291
0.91369485 0.41510598 0.23571435
0.91580686 0.16470659 0.23562311
0.66651584 0.41471248 0.23536667
0.41609868 0.91435711 0.23555762
0.41630459 0.66559049 0.23546580
0.16588554 0.91502313 0.23532079
0.66541298 0.66504018 0.23561970
0.49828976 0.36043218 0.32319646
0.41176370 0.51891137 0.31596062
0.25150779 0.44482904 0.32187471
0.08926717 0.54052043 0.31946650
0.40822347 0.44161342 0.32982713
0.16306507 0.44527866 0.31630106
0.55029053 0.45451395 0.40420047
0.29766425 0.58274646 0.42125936
0.41967381 0.46021814 0.41157008
position of ions in cartesian coordinates (Angst):
11.06383642 6.39207832 29.05120498
9.67873865 8.79123231 29.04924161
8.29370061 6.39242504 29.05041736
6.90689091 8.79295704 29.04672480
12.45065499 3.99087882 0.00437994
11.06479830 1.59168749 29.05089005
9.67934669 3.99058617 29.04894731
2.75006491 1.59190871 0.00578695
15.22102593 8.79303980 29.04665856
13.83504994 6.39148610 29.05239293
12.45006281 8.79164499 29.04863849
5.52037310 6.39219815 29.04949379
8.29334719 1.58966982 29.05004869
6.90672336 3.99015122 29.04922680
5.52034746 1.58992407 0.00319925
4.13399637 3.99026202 0.00444996
12.45062049 7.18972572 2.27876590
11.06646419 4.79043145 2.27969383
9.67997446 7.19033762 2.28059969
13.83901662 4.78923577 2.28861815
11.06457512 9.59043784 2.27960464
4.13736436 2.39266306 2.29306637
8.29544844 9.59240702 2.27782576
12.45846949 2.39360036 2.28873843
8.29396155 4.78939996 2.27367998
6.90801951 7.19204161 2.27329678
5.52138351 4.78988205 2.27880280
15.22199022 7.18960743 2.27447922
9.68135564 2.39049599 2.27864446
13.83639992 9.59239857 2.27789665
6.90460328 2.39090992 2.27901778
16.61015455 9.59502978 2.27425232
5.51252836 3.19107915 4.55410594
4.13773098 5.58486204 4.55253565
2.76541793 3.19494848 4.58116564
12.45023374 5.58684466 4.54294052
6.91050839 0.78863309 4.53696792
11.06877940 7.98732280 4.53870845
4.13571358 0.78288868 4.54401545
13.84134391 7.99150955 4.53012869
9.68171417 5.58284629 4.53904894
8.29903199 3.18013599 4.52402478
6.91370338 5.59421845 4.52378597
11.07308746 3.18323143 4.53646909
8.29343679 7.99091684 4.53460364
1.36716170 0.79187207 4.53761579
5.52077432 7.99769130 4.52157334
9.68315140 0.78851259 4.54146494
6.91974254 3.98226481 6.78108243
5.52643994 1.56281471 6.83652518
4.12011091 3.98747470 6.90487882
8.29827432 1.57745724 6.84755289
5.53436682 6.41106680 6.80927489
15.22516955 8.78869376 6.83968434
13.82507522 6.40395456 6.83098750
12.45341632 8.78362242 6.84086357
2.74435095 1.56528653 6.84831871
12.43116245 3.98565540 6.84807002
11.06650163 1.58143641 6.84541928
9.68853218 3.98187719 6.83796908
9.68193716 8.77923356 6.84351664
8.30519479 6.39069167 6.84084905
6.91154120 8.78562837 6.83663616
11.06398393 6.38540785 6.84532021
7.52252636 3.46070289 9.38963618
7.44174205 4.98234668 9.17941759
5.25432915 4.27104246 9.35123616
3.98604407 5.18982687 9.28127185
6.97399456 4.24016756 9.58227313
4.27626602 4.27535950 9.18930819
8.62059127 4.36403248 11.74299792
6.53059950 5.59526166 12.23859979
7.20407767 4.41880147 11.95710286
--------------------------------------------------------------------------------------------------------
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 4715 (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) : 0.4223370E+04 (-0.2538863E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14408.255075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010974 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122850
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400626.40359111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16468626
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00044367
eigenvalues EBANDS = 2455.68880941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.36954785 eV
energy without entropy = 4223.36999153 energy(sigma->0) = 4223.36969574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328531E+04 (-0.3930944E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14408.255075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010974 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122850
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400626.40359111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16468626
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00153079
eigenvalues EBANDS = -1872.84418728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.16147438 eV
energy without entropy = -105.16300516 energy(sigma->0) = -105.16198464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215171E+03 (-0.3010528E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14408.255075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010974 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122850
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400626.40359111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16468626
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01007868
eigenvalues EBANDS = -2194.36984615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.67858535 eV
energy without entropy = -426.68866403 energy(sigma->0) = -426.68194491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8494313E+01 (-0.8362139E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14408.255075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010974 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122850
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400626.40359111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16468626
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01538788
eigenvalues EBANDS = -2202.86946789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.17289790 eV
energy without entropy = -435.18828577 energy(sigma->0) = -435.17802719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.2978230E+00 (-0.2970068E+00)
number of electron 674.0000006 magnetization 69.8788139
augmentation part 188.3892626 magnetization 53.6254627
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14408.255075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10187E+02 rms(broyden)= 0.10187E+02
rms(prec ) = 0.10260E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122850
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400626.40359111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16468626
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01514527
eigenvalues EBANDS = -2203.16704831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47072092 eV
energy without entropy = -435.48586619 energy(sigma->0) = -435.47576935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4585532E+02 (-0.1087511E+02)
number of electron 674.0000007 magnetization 67.0485413
augmentation part 199.5466077 magnetization 51.1278937
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.888939 electrons x Angstroem
Tr[quadrupol] -14395.684702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023118 eV
added-field ion interaction 45.027746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73286E+01 rms(broyden)= 0.73280E+01
rms(prec ) = 0.78743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.65683067
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -399774.59522794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.05300810
PAW double counting = 52267.16365533 -50559.25849422
entropy T*S EENTRO = 0.00842482
eigenvalues EBANDS = -2969.07053033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.61539880 eV
energy without entropy = -389.62382362 energy(sigma->0) = -389.61820707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.4590445E+03 (-0.4957914E+02)
number of electron 674.0000007 magnetization 65.5139557
augmentation part 180.6995124 magnetization 44.8157490
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.934258 electrons x Angstroem
Tr[quadrupol] -14394.548163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.406723 eV
added-field ion interaction -496.068401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15408E+02 rms(broyden)= 0.15408E+02
rms(prec ) = 0.20770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
1.0749 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 856.17707844
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400641.84105838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.65813771
PAW double counting = 56350.78810763 -54676.22464764
entropy T*S EENTRO = 0.01367786
eigenvalues EBANDS = -1978.65814786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.65991745 eV
energy without entropy = -848.67359531 energy(sigma->0) = -848.66447674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.3472706E+03 (-0.1209971E+02)
number of electron 674.0000007 magnetization 62.7183141
augmentation part 195.5239680 magnetization 50.4907768
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.305773 electrons x Angstroem
Tr[quadrupol] -14410.175995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155540 eV
added-field ion interaction 123.674658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92938E+01 rms(broyden)= 0.92934E+01
rms(prec ) = 0.10440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
1.4060 0.3235 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1477.17132074
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400354.87520633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.01605489
PAW double counting = 58385.13375160 -56735.51825890
entropy T*S EENTRO = -0.00581885
eigenvalues EBANDS = -2513.73811024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.38933231 eV
energy without entropy = -501.38351347 energy(sigma->0) = -501.38739270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.7918215E+02 (-0.6872344E+01)
number of electron 674.0000007 magnetization 59.9940306
augmentation part 199.9983163 magnetization 50.0992191
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.409345 electrons x Angstroem
Tr[quadrupol] -14385.079516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004902 eV
added-field ion interaction -23.177361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59381E+01 rms(broyden)= 0.59378E+01
rms(prec ) = 0.79778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.6952 0.6717 0.3737 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.46993910
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -399723.99869458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58133016
PAW double counting = 61194.63482759 -59574.54601004
entropy T*S EENTRO = -0.01716252
eigenvalues EBANDS = -2893.75834694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.20718246 eV
energy without entropy = -422.19001995 energy(sigma->0) = -422.20146162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.3186728E+02 (-0.4271133E+01)
number of electron 674.0000007 magnetization 58.2488046
augmentation part 199.8040272 magnetization 43.9759609
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.678412 electrons x Angstroem
Tr[quadrupol] -14416.716857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.209876 eV
added-field ion interaction -111.696306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43987E+01 rms(broyden)= 0.43985E+01
rms(prec ) = 0.63496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
1.8072 0.5864 0.5864 0.3513 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.74601996
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400440.25359113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.54794611
PAW double counting = 61700.24417315 -60072.76528509
entropy T*S EENTRO = -0.03232707
eigenvalues EBANDS = -2068.25377604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.33990535 eV
energy without entropy = -390.30757827 energy(sigma->0) = -390.32912966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.8199790E+01 (-0.2339088E+01)
number of electron 674.0000006 magnetization 56.6042578
augmentation part 199.5405798 magnetization 40.0102799
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.212688 electrons x Angstroem
Tr[quadrupol] -14430.560849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043024 eV
added-field ion interaction -61.426691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43223E+01 rms(broyden)= 0.43221E+01
rms(prec ) = 0.53704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
2.0796 0.6752 0.4350 0.4350 0.1257 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.18248764
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400674.93403706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.62079423
PAW double counting = 62205.79382494 -60579.86493495
entropy T*S EENTRO = -0.01687228
eigenvalues EBANDS = -1875.34831235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14011506 eV
energy without entropy = -382.12324279 energy(sigma->0) = -382.13449097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10028
total energy-change (2. order) : 0.8018460E+01 (-0.7736110E+00)
number of electron 674.0000007 magnetization 55.5273176
augmentation part 200.5308262 magnetization 39.0636942
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.350835 electrons x Angstroem
Tr[quadrupol] -14422.491460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003601 eV
added-field ion interaction -18.817730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28876E+01 rms(broyden)= 0.28868E+01
rms(prec ) = 0.36591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
2.0653 0.4838 0.4838 0.5434 0.5434 0.1252 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.83087097
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400477.29406225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.26135753
PAW double counting = 62974.21323235 -61357.13444560
entropy T*S EENTRO = 0.00877180
eigenvalues EBANDS = -2096.43431467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.12165510 eV
energy without entropy = -374.13042690 energy(sigma->0) = -374.12457904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.4750610E-01 (-0.3716397E+00)
number of electron 674.0000007 magnetization 54.8417822
augmentation part 200.9020575 magnetization 38.9816283
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.099028 electrons x Angstroem
Tr[quadrupol] -14415.425604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction 4.720616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22205E+01
rms(prec ) = 0.27894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.0738 0.5702 0.5702 0.5130 0.1253 0.4287 0.3654 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37253126
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400314.31684899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05643429
PAW double counting = 62907.04119148 -61290.14080015
entropy T*S EENTRO = -0.00265188
eigenvalues EBANDS = -2280.51093978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.07414900 eV
energy without entropy = -374.07149712 energy(sigma->0) = -374.07326504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.6088834E+00 (-0.1451006E+00)
number of electron 674.0000007 magnetization 53.2755179
augmentation part 200.9584614 magnetization 37.6465848
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.217004 electrons x Angstroem
Tr[quadrupol] -14410.969943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 7.107223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14413E+01 rms(broyden)= 0.14412E+01
rms(prec ) = 0.16483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.1055 0.8032 0.8032 0.4746 0.4746 0.5052 0.1253 0.2606 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.75804762
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400230.59424063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30954409
PAW double counting = 62908.14927009 -61291.30921992
entropy T*S EENTRO = -0.01792627
eigenvalues EBANDS = -2364.18767534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.46526559 eV
energy without entropy = -373.44733932 energy(sigma->0) = -373.45929017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.4687160E+01 (-0.1393488E+00)
number of electron 674.0000007 magnetization 51.2259774
augmentation part 201.1489631 magnetization 35.5479786
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.472320 electrons x Angstroem
Tr[quadrupol] -14403.922602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006527 eV
added-field ion interaction 15.469191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12900E+01 rms(broyden)= 0.12900E+01
rms(prec ) = 0.14298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.0823 0.9903 0.9903 0.5433 0.5433 0.3668 0.3668 0.1253 0.2372 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11486715
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400092.21019826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38286816
PAW double counting = 62980.87068096 -61364.55916326
entropy T*S EENTRO = -0.00977652
eigenvalues EBANDS = -2511.16863900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.15242601 eV
energy without entropy = -378.14264949 energy(sigma->0) = -378.14916717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.5300256E+01 (-0.1448627E+00)
number of electron 674.0000007 magnetization 48.0561199
augmentation part 201.0516037 magnetization 32.8831429
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.768932 electrons x Angstroem
Tr[quadrupol] -14401.547511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017298 eV
added-field ion interaction 45.831623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12314E+01 rms(broyden)= 0.12314E+01
rms(prec ) = 0.14324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
1.9071 1.2724 1.2724 0.6472 0.6472 0.4237 0.4237 0.1253 0.3066 0.2700
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.46652778
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400041.94608053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12309415
PAW double counting = 62978.10328913 -61360.20774481
entropy T*S EENTRO = -0.01238518
eigenvalues EBANDS = -2595.40631747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45268216 eV
energy without entropy = -383.44029698 energy(sigma->0) = -383.44855376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.6590617E+01 (-0.2742127E+00)
number of electron 674.0000007 magnetization 46.1852640
augmentation part 200.6038555 magnetization 31.7301023
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.982968 electrons x Angstroem
Tr[quadrupol] -14401.002888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028268 eV
added-field ion interaction 67.387537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96969E+00 rms(broyden)= 0.96966E+00
rms(prec ) = 0.10298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
1.8613 1.8613 0.9434 0.6606 0.6606 0.6476 0.3725 0.3725 0.1253 0.2662
0.2289 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.01147204
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400039.96574464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.09755579
PAW double counting = 62914.23412707 -61293.11788377
entropy T*S EENTRO = -0.00529667
eigenvalues EBANDS = -2624.72446365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04329906 eV
energy without entropy = -390.03800239 energy(sigma->0) = -390.04153351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.2159808E+01 (-0.6359636E-01)
number of electron 674.0000007 magnetization 45.0800421
augmentation part 200.5969539 magnetization 30.8707151
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.100501 electrons x Angstroem
Tr[quadrupol] -14400.596601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035432 eV
added-field ion interaction 82.012038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70220E+00 rms(broyden)= 0.70203E+00
rms(prec ) = 0.72639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
1.9636 1.9636 0.7923 0.7923 0.6535 0.6535 0.3966 0.3966 0.1253 0.3269
0.2507 0.2507 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.62880883
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400028.85768361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.54659945
PAW double counting = 62908.78688823 -61287.04134067
entropy T*S EENTRO = -0.01234233
eigenvalues EBANDS = -2651.68097157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.20310690 eV
energy without entropy = -392.19076457 energy(sigma->0) = -392.19899279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) :-0.1210075E+01 (-0.2152613E-01)
number of electron 674.0000007 magnetization 42.2898928
augmentation part 200.5018622 magnetization 28.4926299
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.093206 electrons x Angstroem
Tr[quadrupol] -14400.024112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034963 eV
added-field ion interaction 78.206624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61673E+00 rms(broyden)= 0.61664E+00
rms(prec ) = 0.64813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.0693 2.0693 0.6861 0.6861 0.7605 0.7605 0.7479 0.4200 0.4200 0.1253
0.2730 0.2730 0.2339 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.82386281
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.70931132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.46592546
PAW double counting = 62902.31071300 -61280.83615651
entropy T*S EENTRO = -0.01407323
eigenvalues EBANDS = -2651.88107703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.41318205 eV
energy without entropy = -393.39910882 energy(sigma->0) = -393.40849098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.3619824E+01 (-0.7807283E-01)
number of electron 674.0000007 magnetization 39.4925884
augmentation part 200.5240786 magnetization 26.7417530
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.135065 electrons x Angstroem
Tr[quadrupol] -14398.883862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037692 eV
added-field ion interaction 77.814534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65957E+00 rms(broyden)= 0.65955E+00
rms(prec ) = 0.72922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.1680 2.1680 0.9145 0.9145 0.7613 0.6526 0.6526 0.3910 0.3910 0.1253
0.3340 0.3340 0.2595 0.2334 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.42904476
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400005.53738661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.75799431
PAW double counting = 62874.90633063 -61253.59843563
entropy T*S EENTRO = -0.01525185
eigenvalues EBANDS = -2671.40223655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.03300617 eV
energy without entropy = -397.01775432 energy(sigma->0) = -397.02792222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.2674770E+01 (-0.7381611E-01)
number of electron 674.0000007 magnetization 33.8653279
augmentation part 200.4824939 magnetization 22.1493685
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.149954 electrons x Angstroem
Tr[quadrupol] -14398.671054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038687 eV
added-field ion interaction 78.835264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62757E+00 rms(broyden)= 0.62756E+00
rms(prec ) = 0.68787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
2.5565 2.5565 1.1749 1.1749 0.6409 0.6409 0.6614 0.6614 0.4025 0.4025
0.1253 0.3289 0.2572 0.2390 0.1884 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.44877847
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400002.23818414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.93633129
PAW double counting = 62822.71020104 -61201.07583555
entropy T*S EENTRO = -0.01612257
eigenvalues EBANDS = -2676.89987903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.70777573 eV
energy without entropy = -399.69165315 energy(sigma->0) = -399.70240154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.4501907E+01 (-0.2201112E+00)
number of electron 674.0000007 magnetization 28.9608848
augmentation part 200.3232885 magnetization 19.0912931
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.057233 electrons x Angstroem
Tr[quadrupol] -14398.404257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032700 eV
added-field ion interaction 56.706783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53248E+00 rms(broyden)= 0.53247E+00
rms(prec ) = 0.58548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
3.9912 2.2962 1.2906 1.2906 0.6475 0.6475 0.6723 0.6723 0.4892 0.4104
0.4104 0.1253 0.2984 0.2659 0.2376 0.1884 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.32628525
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400013.84545705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90453255
PAW double counting = 62689.25374070 -61066.58549718
entropy T*S EENTRO = -0.01478308
eigenvalues EBANDS = -2645.67543877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.20968281 eV
energy without entropy = -404.19489973 energy(sigma->0) = -404.20475511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12757
total energy-change (2. order) :-0.3800257E+01 (-0.1445235E+00)
number of electron 674.0000007 magnetization 24.7894347
augmentation part 200.1449576 magnetization 16.7682106
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.894715 electrons x Angstroem
Tr[quadrupol] -14399.193619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023420 eV
added-field ion interaction 45.320300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61122E+00 rms(broyden)= 0.61121E+00
rms(prec ) = 0.71428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
5.0370 2.3590 1.4124 1.4124 0.6642 0.6642 0.6995 0.6995 0.5965 0.4089
0.4089 0.1253 0.2926 0.2926 0.2524 0.2366 0.1884 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.94908310
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400034.23496347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.14542328
PAW double counting = 62591.63783529 -60968.41846881
entropy T*S EENTRO = -0.02272698
eigenvalues EBANDS = -2615.49305721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.00994003 eV
energy without entropy = -407.98721305 energy(sigma->0) = -408.00236437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12269
total energy-change (2. order) :-0.2286115E+01 (-0.9617227E-01)
number of electron 674.0000007 magnetization 23.5994665
augmentation part 200.0140963 magnetization 17.5358507
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.759150 electrons x Angstroem
Tr[quadrupol] -14402.514880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016860 eV
added-field ion interaction 65.633791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59308E+00 rms(broyden)= 0.59307E+00
rms(prec ) = 0.66463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
5.0017 2.3427 1.4010 1.4010 0.6626 0.6626 0.7001 0.7001 0.6002 0.4085
0.4085 0.1253 0.2957 0.2907 0.2541 0.2364 0.1884 0.1959 0.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.26913294
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400071.45887089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44578516
PAW double counting = 62499.87999984 -60876.28853959
entropy T*S EENTRO = -0.02409436
eigenvalues EBANDS = -2599.54640296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29605508 eV
energy without entropy = -410.27196072 energy(sigma->0) = -410.28802363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.7027633E+00 (-0.8705812E-02)
number of electron 674.0000007 magnetization 24.2714927
augmentation part 199.9858510 magnetization 18.7727502
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.718478 electrons x Angstroem
Tr[quadrupol] -14403.820687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015102 eV
added-field ion interaction 72.835765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55254E+00 rms(broyden)= 0.55254E+00
rms(prec ) = 0.60396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
5.0006 2.3086 1.3728 1.3728 0.6737 0.6605 0.6605 0.7125 0.7125 0.6270
0.4072 0.4072 0.1253 0.3018 0.3018 0.2569 0.2370 0.1939 0.1885 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.47286569
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400084.48987471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83194949
PAW double counting = 62470.25301987 -60846.55227221
entropy T*S EENTRO = -0.02511366
eigenvalues EBANDS = -2593.91632766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99881841 eV
energy without entropy = -410.97370475 energy(sigma->0) = -410.99044719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.1252161E+00 (-0.1874285E-02)
number of electron 674.0000007 magnetization 25.6440294
augmentation part 199.9959839 magnetization 19.7991768
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.783812 electrons x Angstroem
Tr[quadrupol] -14403.803663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017973 eV
added-field ion interaction 86.474903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53933E+00 rms(broyden)= 0.53933E+00
rms(prec ) = 0.58139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
4.9652 2.3030 1.5061 1.3589 1.3589 0.6599 0.6599 0.7326 0.7326 0.6352
0.4076 0.4076 0.1253 0.3065 0.3065 0.2430 0.2430 0.2273 0.2273 0.1883
0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.10913230
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400078.04579048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90208923
PAW double counting = 62483.54951446 -60859.87834968
entropy T*S EENTRO = -0.02672470
eigenvalues EBANDS = -2613.91040823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87360234 eV
energy without entropy = -410.84687764 energy(sigma->0) = -410.86469411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) : 0.4184155E+00 (-0.4836326E-02)
number of electron 674.0000007 magnetization 28.4012946
augmentation part 200.0146215 magnetization 21.7951821
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.868689 electrons x Angstroem
Tr[quadrupol] -14403.462111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022077 eV
added-field ion interaction 101.022772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51480E+00 rms(broyden)= 0.51480E+00
rms(prec ) = 0.55262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
5.0254 3.6246 2.3406 1.3667 1.3667 0.8071 0.8071 0.6556 0.6556 0.6038
0.4060 0.4060 0.4520 0.4520 0.1253 0.3013 0.2687 0.2541 0.2364 0.1885
0.1966 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.65289776
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400065.74075075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.25914606
PAW double counting = 62500.51814355 -60876.84176818
entropy T*S EENTRO = -0.02720876
eigenvalues EBANDS = -2640.70258132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45518686 eV
energy without entropy = -410.42797810 energy(sigma->0) = -410.44611727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11774
total energy-change (2. order) : 0.3492287E+00 (-0.7494523E-02)
number of electron 674.0000007 magnetization 32.4904779
augmentation part 200.0362401 magnetization 24.4385702
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.938578 electrons x Angstroem
Tr[quadrupol] -14402.394478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025772 eV
added-field ion interaction 111.950714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55410E+00 rms(broyden)= 0.55410E+00
rms(prec ) = 0.62897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
6.1283 5.3846 2.4000 1.4117 1.4117 0.8861 0.8861 0.6481 0.6481 0.6401
0.5656 0.5656 0.4048 0.4048 0.1253 0.3310 0.3028 0.2602 0.2458 0.2368
0.1885 0.1965 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.57714431
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400046.35841025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72679270
PAW double counting = 62509.10724003 -60885.41629731
entropy T*S EENTRO = -0.01819654
eigenvalues EBANDS = -2671.15116590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10595819 eV
energy without entropy = -410.08776166 energy(sigma->0) = -410.09989268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) : 0.4483544E+00 (-0.1256498E-01)
number of electron 674.0000007 magnetization 30.9809323
augmentation part 200.0342829 magnetization 21.4239233
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 1.011239 electrons x Angstroem
Tr[quadrupol] -14401.351037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029917 eV
added-field ion interaction 120.617497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60753E+00 rms(broyden)= 0.60753E+00
rms(prec ) = 0.66755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
5.6713 4.4595 2.3781 1.4137 1.4137 0.8748 0.8748 0.6498 0.6498 0.6658
0.5468 0.5468 0.3381 0.4049 0.4049 0.1253 0.3340 0.3018 0.2609 0.2468
0.2367 0.1885 0.1965 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1474.23978278
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400032.98746383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53359812
PAW double counting = 62523.18606842 -60899.56824780
entropy T*S EENTRO = -0.01117936
eigenvalues EBANDS = -2693.47709685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65760375 eV
energy without entropy = -409.64642439 energy(sigma->0) = -409.65387730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) :-0.3021799E+00 (-0.1700061E-02)
number of electron 674.0000007 magnetization 20.5710826
augmentation part 200.0288709 magnetization 11.4462291
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.964186 electrons x Angstroem
Tr[quadrupol] -14401.773933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027198 eV
added-field ion interaction 115.005183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59487E+00 rms(broyden)= 0.59487E+00
rms(prec ) = 0.66439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
8.8425 2.3245 2.0783 2.0783 1.4832 1.4832 0.9085 0.9085 0.6498 0.6498
0.7329 0.5566 0.5566 0.4047 0.4047 0.1253 0.3432 0.3015 0.2612 0.2481
0.2424 0.2348 0.1885 0.1965 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1468.63018763
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400040.71986879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18294415
PAW double counting = 62510.46998832 -60886.81467518
entropy T*S EENTRO = -0.01110360
eigenvalues EBANDS = -2680.12419096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95978368 eV
energy without entropy = -409.94868008 energy(sigma->0) = -409.95608248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16203
total energy-change (2. order) :-0.2225856E+01 (-0.1178370E+00)
number of electron 674.0000007 magnetization 12.4098909
augmentation part 199.9476072 magnetization 7.8792737
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.529657 electrons x Angstroem
Tr[quadrupol] -14405.704969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008207 eV
added-field ion interaction 60.015221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64375E+00 rms(broyden)= 0.64373E+00
rms(prec ) = 0.68899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
11.2570 2.5224 2.5224 2.3285 1.5011 1.5011 0.9437 0.9437 0.6500 0.6500
0.6537 0.6032 0.6032 0.4054 0.4054 0.1253 0.3556 0.3487 0.3020 0.2620
0.2489 0.2365 0.1738 0.1885 0.1976 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.65921570
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400122.41607535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03366790
PAW double counting = 62416.76281039 -60793.17095470
entropy T*S EENTRO = -0.02159575
eigenvalues EBANDS = -2543.45964242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18563946 eV
energy without entropy = -412.16404371 energy(sigma->0) = -412.17844088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15534
total energy-change (2. order) :-0.1737184E+01 (-0.4928069E-01)
number of electron 674.0000007 magnetization 2.8829000
augmentation part 199.8927223 magnetization 1.0321901
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.040748 electrons x Angstroem
Tr[quadrupol] -14409.291663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 2.671919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52012E+00 rms(broyden)= 0.52010E+00
rms(prec ) = 0.53821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
13.6016 2.7088 2.7088 2.2973 1.5015 1.5015 0.9640 0.9640 0.6506 0.6506
0.6655 0.6655 0.5824 0.4071 0.4071 0.1253 0.3769 0.3611 0.3094 0.2853
0.2617 0.2460 0.2364 0.1736 0.1966 0.1884 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32407244
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400190.63315328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40684425
PAW double counting = 62353.11406481 -60729.50990063
entropy T*S EENTRO = 0.00983413
eigenvalues EBANDS = -2418.06152034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92282386 eV
energy without entropy = -413.93265799 energy(sigma->0) = -413.92610190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15274
total energy-change (2. order) :-0.1315736E+01 (-0.3964559E-01)
number of electron 674.0000007 magnetization 3.0878119
augmentation part 199.9122978 magnetization 2.6825489
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.230245 electrons x Angstroem
Tr[quadrupol] -14414.557668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001551 eV
added-field ion interaction -18.532317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45759E+00 rms(broyden)= 0.45758E+00
rms(prec ) = 0.52315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
13.7003 2.6686 2.6686 2.2380 1.5282 1.5282 0.9624 0.9624 0.6508 0.6508
0.6792 0.6792 0.5942 0.4079 0.4079 0.1253 0.3753 0.2985 0.2985 0.3194
0.3069 0.2613 0.2489 0.2366 0.1738 0.1885 0.1968 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.11833484
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400257.21067068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17216587
PAW double counting = 62309.83998327 -60686.41302933
entropy T*S EENTRO = 0.00549503
eigenvalues EBANDS = -2330.17777315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23855937 eV
energy without entropy = -415.24405440 energy(sigma->0) = -415.24039105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.1739667E+00 (-0.1002419E-02)
number of electron 674.0000007 magnetization 4.2981398
augmentation part 199.9223594 magnetization 3.9237685
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.228038 electrons x Angstroem
Tr[quadrupol] -14414.586749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -19.715467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40429E+00 rms(broyden)= 0.40429E+00
rms(prec ) = 0.46929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
14.8383 2.7818 2.7818 2.0952 1.6468 1.6468 1.0196 1.0196 0.7535 0.7535
0.6507 0.6507 0.5842 0.5842 0.5871 0.4057 0.4057 0.4337 0.1253 0.3485
0.2982 0.2852 0.2613 0.2478 0.2365 0.1737 0.1966 0.1884 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.93521364
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400256.49593436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95094612
PAW double counting = 62342.29419685 -60719.23048080
entropy T*S EENTRO = 0.00577646
eigenvalues EBANDS = -2329.29917879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41252608 eV
energy without entropy = -415.41830255 energy(sigma->0) = -415.41445157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12177
total energy-change (2. order) :-0.3457523E+00 (-0.4077473E-02)
number of electron 674.0000007 magnetization 3.0405550
augmentation part 199.9695074 magnetization 2.4283758
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.243314 electrons x Angstroem
Tr[quadrupol] -14414.124110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001732 eV
added-field ion interaction -21.762117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34506E+00 rms(broyden)= 0.34506E+00
rms(prec ) = 0.38419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
16.9580 2.7738 2.7738 1.9116 1.9116 1.7198 1.1682 1.1682 0.8131 0.8131
0.6501 0.6501 0.5713 0.5713 0.5193 0.5193 0.4057 0.4057 0.1253 0.3534
0.3039 0.3039 0.2615 0.2480 0.2364 0.1737 0.1966 0.2024 0.1882 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.88835322
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400244.25846836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47310577
PAW double counting = 62385.55359197 -60763.11558140
entropy T*S EENTRO = 0.00439141
eigenvalues EBANDS = -2338.73060581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75827842 eV
energy without entropy = -415.76266983 energy(sigma->0) = -415.75974222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12630
total energy-change (2. order) :-0.3022543E+00 (-0.4666738E-02)
number of electron 674.0000007 magnetization 2.0938091
augmentation part 200.0381423 magnetization 1.7526888
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.357013 electrons x Angstroem
Tr[quadrupol] -14414.915659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003729 eV
added-field ion interaction -31.931486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25258E+00 rms(broyden)= 0.25258E+00
rms(prec ) = 0.28001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
18.2412 2.7156 2.7156 2.0724 2.0724 1.5471 1.2363 1.2363 0.8327 0.8327
0.6499 0.6499 0.6209 0.6209 0.5041 0.4052 0.4052 0.4233 0.4233 0.3739
0.1253 0.2909 0.2909 0.2611 0.2475 0.2365 0.1967 0.1737 0.1885 0.1901
0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.71698778
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400243.27512655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94711766
PAW double counting = 62411.20798973 -60789.51016078
entropy T*S EENTRO = 0.00634534
eigenvalues EBANDS = -2328.58062064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06053271 eV
energy without entropy = -416.06687804 energy(sigma->0) = -416.06264782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.1871373E+00 (-0.1897802E-02)
number of electron 674.0000007 magnetization 1.9439558
augmentation part 200.0686280 magnetization 1.7897019
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.401261 electrons x Angstroem
Tr[quadrupol] -14415.426199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004710 eV
added-field ion interaction -34.691844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20790E+00 rms(broyden)= 0.20789E+00
rms(prec ) = 0.23953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
19.5152 2.6398 2.6398 2.3071 2.3071 1.4127 1.3419 1.3419 0.8976 0.8976
0.6506 0.6506 0.6951 0.6951 0.5630 0.4670 0.4670 0.4041 0.4041 0.3698
0.1253 0.3033 0.3033 0.2600 0.2600 0.2472 0.2365 0.1966 0.1885 0.1885
0.1737 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.95564822
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400241.29363174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63461657
PAW double counting = 62417.66406964 -60796.24765994
entropy T*S EENTRO = 0.00367057
eigenvalues EBANDS = -2327.39131814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24767005 eV
energy without entropy = -416.25134062 energy(sigma->0) = -416.24889358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.2071047E+00 (-0.1424161E-02)
number of electron 674.0000007 magnetization 2.0845978
augmentation part 200.1060827 magnetization 1.9539792
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.389211 electrons x Angstroem
Tr[quadrupol] -14415.345357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004432 eV
added-field ion interaction -32.488706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17893E+00 rms(broyden)= 0.17893E+00
rms(prec ) = 0.22031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
20.4981 2.5699 2.5699 2.4621 2.4621 1.4389 1.4389 1.3828 0.9618 0.9618
0.6511 0.6511 0.7402 0.7402 0.5157 0.5157 0.5441 0.4053 0.4053 0.4539
0.1253 0.3508 0.3028 0.3028 0.2621 0.2492 0.2366 0.2420 0.1966 0.1886
0.1886 0.1737 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.15906444
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400225.52819541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24905668
PAW double counting = 62433.94194092 -60812.86936612
entropy T*S EENTRO = 0.00341201
eigenvalues EBANDS = -2344.83762204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45477475 eV
energy without entropy = -416.45818676 energy(sigma->0) = -416.45591209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.7563562E-01 (-0.1270044E-02)
number of electron 674.0000007 magnetization 1.7874547
augmentation part 200.1342483 magnetization 1.6138322
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.354560 electrons x Angstroem
Tr[quadrupol] -14414.816799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003678 eV
added-field ion interaction -28.538444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15027E+00 rms(broyden)= 0.15027E+00
rms(prec ) = 0.18647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
21.2298 2.5098 2.5098 2.4839 2.4839 1.4961 1.4961 1.4406 1.0596 1.0596
0.7861 0.7861 0.6509 0.6509 0.5415 0.5415 0.5153 0.5153 0.4053 0.4053
0.1253 0.3575 0.3330 0.3019 0.2855 0.2613 0.2480 0.2366 0.2417 0.1966
0.1886 0.1886 0.1737 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.11008049
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400204.87925212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01993291
PAW double counting = 62437.75576728 -60816.84789252
entropy T*S EENTRO = 0.00290539
eigenvalues EBANDS = -2369.11888656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53041037 eV
energy without entropy = -416.53331576 energy(sigma->0) = -416.53137883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.1170200E+00 (-0.8935977E-03)
number of electron 674.0000007 magnetization 1.7750291
augmentation part 200.1591375 magnetization 1.6366567
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.317653 electrons x Angstroem
Tr[quadrupol] -14414.183266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002952 eV
added-field ion interaction -24.620041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12529E+00 rms(broyden)= 0.12529E+00
rms(prec ) = 0.15210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
21.3837 2.4915 2.4915 2.5622 2.0603 2.0603 1.3885 1.3885 1.1405 1.1405
0.8077 0.8077 0.6505 0.6505 0.5667 0.5667 0.4744 0.4744 0.4049 0.4049
0.4503 0.3580 0.1253 0.2982 0.2982 0.2623 0.2623 0.2473 0.2363 0.2296
0.1966 0.1886 0.1886 0.1737 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.02920892
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400182.86042492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77294547
PAW double counting = 62427.56508975 -60806.65974451
entropy T*S EENTRO = 0.00221406
eigenvalues EBANDS = -2394.92365393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64743039 eV
energy without entropy = -416.64964445 energy(sigma->0) = -416.64816841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.1229025E+00 (-0.5017787E-03)
number of electron 674.0000007 magnetization 1.9610841
augmentation part 200.1718791 magnetization 1.8057272
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.273086 electrons x Angstroem
Tr[quadrupol] -14413.696521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002182 eV
added-field ion interaction -15.462304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10273E+00 rms(broyden)= 0.10273E+00
rms(prec ) = 0.12094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
21.4956 3.0569 2.4780 2.4780 2.3405 2.3405 1.2681 1.2681 1.1721 1.1721
0.8511 0.8511 0.6505 0.6505 0.6291 0.6291 0.5463 0.4858 0.4858 0.4049
0.4049 0.3620 0.1253 0.3232 0.2998 0.2953 0.2616 0.2485 0.2370 0.2386
0.1966 0.1886 0.1886 0.1737 0.1674 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18771657
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400164.52901713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57257346
PAW double counting = 62423.24443033 -60802.31049272
entropy T*S EENTRO = 0.00225283
eigenvalues EBANDS = -2422.36473096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77033285 eV
energy without entropy = -416.77258568 energy(sigma->0) = -416.77108380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.1736264E+00 (-0.8406010E-03)
number of electron 674.0000007 magnetization 2.1500995
augmentation part 200.1886315 magnetization 1.9242612
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.175945 electrons x Angstroem
Tr[quadrupol] -14412.427541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction -8.387249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79502E-01 rms(broyden)= 0.79500E-01
rms(prec ) = 0.87586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
21.6117 3.4637 2.4746 2.4746 2.5390 2.5390 1.3304 1.3304 1.0961 1.0961
0.8747 0.8747 0.6506 0.6506 0.7020 0.7020 0.5583 0.5110 0.5110 0.4051
0.4051 0.4171 0.3570 0.1253 0.3047 0.3047 0.2769 0.2621 0.2477 0.2366
0.2408 0.1966 0.1886 0.1886 0.1737 0.1677 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26404781
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400134.02371026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29586619
PAW double counting = 62423.15133134 -60802.18416383
entropy T*S EENTRO = 0.00212825
eigenvalues EBANDS = -2459.87639348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94395921 eV
energy without entropy = -416.94608747 energy(sigma->0) = -416.94466863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.1517157E+00 (-0.9039446E-03)
number of electron 674.0000007 magnetization 1.9241174
augmentation part 200.2040964 magnetization 1.6153193
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.072022 electrons x Angstroem
Tr[quadrupol] -14410.759400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -3.433266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70783E-01 rms(broyden)= 0.70781E-01
rms(prec ) = 0.73207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
21.7716 3.6588 2.4742 2.4742 2.5524 2.5524 1.3707 1.3707 1.2141 1.2141
0.8514 0.8514 0.6507 0.6507 0.7806 0.7806 0.5564 0.5564 0.5240 0.5240
0.4049 0.4049 0.3754 0.1253 0.3380 0.3021 0.3021 0.2748 0.2615 0.2481
0.2367 0.2388 0.1966 0.1886 0.1886 0.1737 0.1679 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21878432
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400098.28364536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04319804
PAW double counting = 62428.75277198 -60807.77474183
entropy T*S EENTRO = 0.00237806
eigenvalues EBANDS = -2500.48135492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09567494 eV
energy without entropy = -417.09805300 energy(sigma->0) = -417.09646763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.5329193E-01 (-0.3334615E-03)
number of electron 674.0000007 magnetization 1.5889631
augmentation part 200.2177912 magnetization 1.2923967
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.017608 electrons x Angstroem
Tr[quadrupol] -14409.775670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.839364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68133E-01 rms(broyden)= 0.68132E-01
rms(prec ) = 0.76216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
21.9017 3.9664 2.4785 2.4785 2.4794 2.4794 1.5931 1.5931 1.2131 1.2131
0.8397 0.8397 0.8326 0.8326 0.6506 0.6506 0.6461 0.5100 0.5100 0.4971
0.4971 0.4051 0.4051 0.1253 0.3532 0.3532 0.3024 0.3024 0.2716 0.2617
0.2482 0.2367 0.2394 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81282893
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400077.15748766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92234760
PAW double counting = 62436.61336759 -60815.70507844
entropy T*S EENTRO = 0.00200969
eigenvalues EBANDS = -2524.06388936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14896687 eV
energy without entropy = -417.15097656 energy(sigma->0) = -417.14963677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) : 0.1619369E-01 (-0.3253611E-03)
number of electron 674.0000007 magnetization 1.0490217
augmentation part 200.2291640 magnetization 0.8027318
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.037602 electrons x Angstroem
Tr[quadrupol] -14408.938857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.007133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51602E-01 rms(broyden)= 0.51601E-01
rms(prec ) = 0.54545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
22.2298 4.9015 2.4974 2.4974 2.5043 2.2604 2.2604 1.5962 1.2826 1.2826
0.9067 0.9067 0.8652 0.8652 0.6506 0.6506 0.7284 0.5797 0.5797 0.5086
0.5086 0.4050 0.4050 0.3777 0.1253 0.3474 0.3097 0.2984 0.2984 0.2614
0.2645 0.2481 0.2367 0.2390 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65929419
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400059.08233167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87776213
PAW double counting = 62444.18930076 -60823.35458111
entropy T*S EENTRO = 0.00200549
eigenvalues EBANDS = -2543.85115774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13277318 eV
energy without entropy = -417.13477867 energy(sigma->0) = -417.13344168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11873
total energy-change (2. order) :-0.7315912E-01 (-0.6064643E-03)
number of electron 674.0000007 magnetization 0.7305050
augmentation part 200.2400954 magnetization 0.5691201
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.092225 electrons x Angstroem
Tr[quadrupol] -14407.623988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 2.195010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42977E-01 rms(broyden)= 0.42976E-01
rms(prec ) = 0.46452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
22.4275 5.7601 2.5036 2.5036 2.7803 2.2857 2.2857 1.4989 1.3117 1.3117
0.9149 0.9149 0.8730 0.8730 0.8868 0.6506 0.6506 0.5771 0.5771 0.5092
0.5092 0.5311 0.4050 0.4050 0.3741 0.1253 0.3442 0.3034 0.3034 0.2772
0.2616 0.2522 0.2481 0.2368 0.2389 0.1966 0.1886 0.1886 0.1737 0.1678
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84696314
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400032.58840001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74117385
PAW double counting = 62453.79656834 -60833.02624824
entropy T*S EENTRO = 0.00144819
eigenvalues EBANDS = -2571.40437236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20593231 eV
energy without entropy = -417.20738050 energy(sigma->0) = -417.20641504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.7410003E-01 (-0.3834028E-03)
number of electron 674.0000007 magnetization 0.3499248
augmentation part 200.2411756 magnetization 0.2408962
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.120900 electrons x Angstroem
Tr[quadrupol] -14407.029311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 8.288314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35236E-01 rms(broyden)= 0.35236E-01
rms(prec ) = 0.38518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
22.6299 6.8177 2.8148 2.5041 2.5041 2.3621 2.3621 1.3195 1.3195 1.3902
1.3902 0.9766 0.9766 0.8537 0.8537 0.6506 0.6506 0.6386 0.6386 0.5529
0.5084 0.5084 0.4050 0.4050 0.3951 0.1253 0.3522 0.3428 0.3020 0.3020
0.2752 0.2617 0.2482 0.2467 0.2368 0.2389 0.1966 0.1886 0.1886 0.1737
0.1678 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.94008881
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400018.35517481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65234909
PAW double counting = 62458.74705465 -60837.98371831
entropy T*S EENTRO = 0.00127652
eigenvalues EBANDS = -2591.70884306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28003234 eV
energy without entropy = -417.28130886 energy(sigma->0) = -417.28045785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.8582019E-01 (-0.4923557E-03)
number of electron 674.0000007 magnetization 0.1760128
augmentation part 200.2348152 magnetization 0.1395658
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.134583 electrons x Angstroem
Tr[quadrupol] -14406.620806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 6.415524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24027E-01 rms(broyden)= 0.24026E-01
rms(prec ) = 0.28194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
22.7012 7.0584 2.5036 2.5036 2.7541 2.3897 2.3897 1.8601 1.5416 1.2987
1.2987 0.9915 0.9915 0.8560 0.8560 0.6506 0.6506 0.6875 0.6875 0.5408
0.5408 0.5087 0.5087 0.4050 0.4050 0.1253 0.3796 0.3425 0.3341 0.3020
0.3020 0.2739 0.2617 0.2480 0.2458 0.2368 0.2387 0.1966 0.1886 0.1886
0.1737 0.1678 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06719629
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400013.09418039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58871764
PAW double counting = 62458.38857426 -60837.57906930
entropy T*S EENTRO = 0.00134606
eigenvalues EBANDS = -2595.16537186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36585253 eV
energy without entropy = -417.36719859 energy(sigma->0) = -417.36630122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.4462437E-01 (-0.2724985E-03)
number of electron 674.0000007 magnetization 0.0724166
augmentation part 200.2314876 magnetization 0.0717252
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.118260 electrons x Angstroem
Tr[quadrupol] -14406.522772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction 4.578886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17666E-01 rms(broyden)= 0.17665E-01
rms(prec ) = 0.18852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
22.7159 7.7191 2.8510 2.8510 2.5053 2.5053 2.3307 2.3307 1.3993 1.2881
1.2881 1.0040 1.0040 0.8572 0.8572 0.7841 0.7841 0.6506 0.6506 0.5629
0.5629 0.5100 0.5100 0.4050 0.4050 0.4043 0.1253 0.3659 0.3440 0.3090
0.3015 0.3015 0.2738 0.2616 0.2481 0.2368 0.2390 0.2446 0.1966 0.1886
0.1886 0.1737 0.1678 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23067945
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400013.35499819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56350552
PAW double counting = 62455.82064674 -60834.98781498
entropy T*S EENTRO = 0.00136745
eigenvalues EBANDS = -2593.11079766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41047690 eV
energy without entropy = -417.41184435 energy(sigma->0) = -417.41093272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) :-0.4907285E-01 (-0.3129272E-03)
number of electron 674.0000007 magnetization 0.1185701
augmentation part 200.2273874 magnetization 0.1408373
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.102031 electrons x Angstroem
Tr[quadrupol] -14406.559521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction 7.603598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16123E-01 rms(broyden)= 0.16122E-01
rms(prec ) = 0.17469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
22.7906 8.4543 2.4172 2.4172 2.9152 1.9783 1.9783 1.8773 1.1862 1.1862
0.9266 0.9266 0.8629 0.8629 0.5516 0.5516 0.6049 0.6049 0.5586 0.4497
0.4497 0.1256 0.4284 0.3874 0.1653 0.1678 0.1750 0.1879 0.1923 0.1980
0.3436 0.3310 0.3047 0.3047 0.2796 0.2733 0.2389 0.2389 0.2481 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25549560
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400013.32972218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53435753
PAW double counting = 62454.20212971 -60833.35303921
entropy T*S EENTRO = 0.00142597
eigenvalues EBANDS = -2596.19713195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45954975 eV
energy without entropy = -417.46097572 energy(sigma->0) = -417.46002508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.2268511E-01 (-0.7878272E-04)
number of electron 674.0000007 magnetization 0.1015898
augmentation part 200.2222346 magnetization 0.1091806
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.094825 electrons x Angstroem
Tr[quadrupol] -14406.518541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 8.481209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14633E-01 rms(broyden)= 0.14632E-01
rms(prec ) = 0.17906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
22.8567 9.7263 2.9233 2.4227 2.4227 2.0828 2.0828 1.7553 1.2066 1.2066
1.1089 1.1089 0.8409 0.8409 0.6881 0.5550 0.5550 0.5785 0.5785 0.4636
0.4636 0.4220 0.1241 0.4003 0.3836 0.3381 0.3148 0.2995 0.2995 0.1653
0.1678 0.1750 0.1879 0.1921 0.1980 0.2750 0.2639 0.2389 0.2389 0.2483
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13314873
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400013.21386953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52354457
PAW double counting = 62450.54344423 -60829.64323603
entropy T*S EENTRO = 0.00142070
eigenvalues EBANDS = -2597.25362231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48223487 eV
energy without entropy = -417.48365556 energy(sigma->0) = -417.48270843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.4555018E-01 (-0.7850623E-04)
number of electron 674.0000007 magnetization -0.0000472
augmentation part 200.2188284 magnetization -0.0003920
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.090007 electrons x Angstroem
Tr[quadrupol] -14406.444410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 8.587377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11676E-01 rms(broyden)= 0.11676E-01
rms(prec ) = 0.14967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
23.0783 10.2991 2.9264 2.4114 2.4114 2.2275 2.2275 1.5471 1.5471 1.1901
1.1901 1.0221 0.8415 0.8415 0.7546 0.5901 0.5901 0.5683 0.5683 0.5235
0.5235 0.1262 0.4167 0.4063 0.4063 0.3556 0.1653 0.1678 0.1750 0.1879
0.1923 0.1980 0.3358 0.3058 0.3058 0.2876 0.2744 0.2389 0.2389 0.2556
0.2481 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23934185
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400012.28508497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47942470
PAW double counting = 62450.39660719 -60829.48835776
entropy T*S EENTRO = 0.00144510
eigenvalues EBANDS = -2598.29809593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52778504 eV
energy without entropy = -417.52923015 energy(sigma->0) = -417.52826674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.3372568E-01 (-0.3195636E-04)
number of electron 674.0000007 magnetization -0.0529219
augmentation part 200.2177472 magnetization -0.0414538
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.078930 electrons x Angstroem
Tr[quadrupol] -14406.470837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 7.766059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11437E-01 rms(broyden)= 0.11437E-01
rms(prec ) = 0.16348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
23.1213 10.6933 2.9221 2.4091 2.4091 2.3107 2.3107 1.6655 1.6655 1.1897
1.1897 0.8501 0.8501 0.8838 0.8838 0.6081 0.6081 0.5542 0.5542 0.5716
0.5140 0.4512 0.4512 0.4130 0.1312 0.3639 0.3454 0.3318 0.1654 0.1678
0.1753 0.1881 0.1926 0.1984 0.3076 0.3001 0.2880 0.2741 0.2537 0.2484
0.2391 0.2391 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41807875
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400013.36001630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44813273
PAW double counting = 62449.22081680 -60828.31057197
entropy T*S EENTRO = 0.00140737
eigenvalues EBANDS = -2596.40629288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56151072 eV
energy without entropy = -417.56291810 energy(sigma->0) = -417.56197985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) :-0.2468660E-01 (-0.1707428E-04)
number of electron 674.0000007 magnetization -0.0388397
augmentation part 200.2178947 magnetization -0.0199367
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.067939 electrons x Angstroem
Tr[quadrupol] -14406.519725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 6.887309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11699E-01 rms(broyden)= 0.11698E-01
rms(prec ) = 0.16779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
23.0474 11.1039 2.4342 2.4342 2.9012 2.4004 2.4004 1.7505 1.7505 1.1921
1.1921 1.0163 1.0163 0.8410 0.8410 0.6781 0.6781 0.5673 0.5673 0.5165
0.5165 0.5120 0.5120 0.4177 0.3998 0.1323 0.3694 0.3386 0.1653 0.1678
0.1751 0.1878 0.1928 0.1987 0.3085 0.2937 0.2937 0.2885 0.2739 0.2391
0.2391 0.2487 0.2487 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.53937673
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400014.78401304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42538379
PAW double counting = 62448.40572299 -60827.50116699
entropy T*S EENTRO = 0.00150094
eigenvalues EBANDS = -2594.09993651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58619732 eV
energy without entropy = -417.58769826 energy(sigma->0) = -417.58669763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.1597232E-01 (-0.1618705E-04)
number of electron 674.0000007 magnetization -0.0105027
augmentation part 200.2184389 magnetization 0.0050025
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.057994 electrons x Angstroem
Tr[quadrupol] -14406.572490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 5.879127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92541E-02 rms(broyden)= 0.92540E-02
rms(prec ) = 0.12983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
19.6977 8.2792 2.2684 2.2684 2.5971 2.1266 2.1266 1.5941 1.1713 1.1713
1.1625 0.8870 0.8870 0.7491 0.6684 0.6684 0.5878 0.5878 0.4932 0.4932
0.4987 0.3993 0.1314 0.3765 0.3537 0.1676 0.1654 0.1741 0.1891 0.1974
0.2136 0.3254 0.3123 0.2955 0.2861 0.2711 0.2391 0.2433 0.2457 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53123114
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400016.59375722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41187996
PAW double counting = 62448.23100085 -60827.33717058
entropy T*S EENTRO = 0.00152184
eigenvalues EBANDS = -2591.27381041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60216965 eV
energy without entropy = -417.60369149 energy(sigma->0) = -417.60267693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.2333963E-02 (-0.9337368E-05)
number of electron 674.0000007 magnetization -0.0117293
augmentation part 200.2188487 magnetization -0.0008629
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.053063 electrons x Angstroem
Tr[quadrupol] -14406.674642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 5.537622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44423E-02 rms(broyden)= 0.44416E-02
rms(prec ) = 0.48929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
19.7204 9.5121 2.2819 2.2819 2.6111 2.6111 2.2566 1.7059 1.1645 1.1645
1.1874 0.8895 0.8895 0.7308 0.6710 0.6710 0.6369 0.5585 0.5585 0.4908
0.4908 0.1057 0.4188 0.3978 0.3716 0.3505 0.1653 0.1675 0.1729 0.1885
0.1973 0.2128 0.3196 0.3088 0.2934 0.2802 0.2704 0.2390 0.2436 0.2457
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.18974160
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400018.81878867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41865424
PAW double counting = 62448.61217465 -60827.72895914
entropy T*S EENTRO = 0.00150783
eigenvalues EBANDS = -2588.70110096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59983568 eV
energy without entropy = -417.60134352 energy(sigma->0) = -417.60033829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9650
total energy-change (2. order) :-0.1006493E-01 (-0.1226123E-04)
number of electron 674.0000007 magnetization -0.0196507
augmentation part 200.2177059 magnetization -0.0128878
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.042633 electrons x Angstroem
Tr[quadrupol] -14406.721621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 4.449179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34073E-02 rms(broyden)= 0.34066E-02
rms(prec ) = 0.45124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
19.8159 9.9644 2.2923 2.2923 2.7422 2.7422 2.2048 1.7807 1.1646 1.1646
1.1233 0.9274 0.9274 0.7589 0.7358 0.6888 0.6888 0.5657 0.5657 0.5018
0.5018 0.4678 0.1103 0.4031 0.3803 0.3649 0.1653 0.1675 0.1725 0.1883
0.1973 0.2102 0.3191 0.3191 0.3114 0.2938 0.2722 0.2696 0.2389 0.2488
0.2457 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10132834
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400020.65019603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41142922
PAW double counting = 62447.56175381 -60826.67713054
entropy T*S EENTRO = 0.00152333
eigenvalues EBANDS = -2585.78554352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60990062 eV
energy without entropy = -417.61142395 energy(sigma->0) = -417.61040840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8439
total energy-change (2. order) :-0.2155601E-02 (-0.4562777E-05)
number of electron 674.0000007 magnetization -0.0090253
augmentation part 200.2175253 magnetization -0.0020979
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.036940 electrons x Angstroem
Tr[quadrupol] -14406.719595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 2.973296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25419E-02 rms(broyden)= 0.25416E-02
rms(prec ) = 0.31061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
19.7995 10.3363 2.8505 2.8505 2.2996 2.2996 2.2955 1.8329 1.1526 1.1526
1.1553 1.1553 0.8602 0.8602 0.7343 0.7132 0.7132 0.6078 0.5745 0.5745
0.5068 0.5068 0.1057 0.4063 0.3987 0.3790 0.1653 0.1676 0.1725 0.1891
0.1962 0.2013 0.3484 0.3201 0.3201 0.2972 0.2852 0.2710 0.2686 0.2485
0.2394 0.2449 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62545837
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400021.75178618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41050402
PAW double counting = 62447.61380894 -60826.73231715
entropy T*S EENTRO = 0.00150082
eigenvalues EBANDS = -2583.20615981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61205622 eV
energy without entropy = -417.61355704 energy(sigma->0) = -417.61255649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7943
total energy-change (2. order) :-0.1281664E-02 (-0.3984346E-05)
number of electron 674.0000007 magnetization -0.0016815
augmentation part 200.2175376 magnetization 0.0025436
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.032206 electrons x Angstroem
Tr[quadrupol] -14406.747428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.303986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16753E-02 rms(broyden)= 0.16750E-02
rms(prec ) = 0.18238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
19.9631 10.9152 3.2103 2.2404 2.2404 2.7016 2.4361 1.8264 1.3006 1.3006
1.1858 1.1858 0.8642 0.8642 0.8037 0.7334 0.6926 0.6926 0.5737 0.5737
0.4959 0.4959 0.4707 0.0999 0.4003 0.3832 0.3624 0.1653 0.1676 0.1726
0.1889 0.1966 0.2009 0.3396 0.3205 0.3079 0.2979 0.2818 0.2710 0.2630
0.2485 0.2393 0.2445 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95615817
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400022.72576276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41074649
PAW double counting = 62447.56224499 -60826.68166134
entropy T*S EENTRO = 0.00152260
eigenvalues EBANDS = -2581.56352080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61333788 eV
energy without entropy = -417.61486048 energy(sigma->0) = -417.61384542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7084
total energy-change (2. order) :-0.5732866E-03 (-0.1765514E-05)
number of electron 674.0000007 magnetization -0.0000839
augmentation part 200.2175251 magnetization 0.0020336
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.030272 electrons x Angstroem
Tr[quadrupol] -14406.768257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.165588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13272E-02 rms(broyden)= 0.13269E-02
rms(prec ) = 0.14356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
11.4762 11.4762 3.0890 2.2066 2.2066 2.4870 1.7873 1.7873 1.4576 1.0225
1.0225 0.8770 0.8270 0.8270 0.6395 0.6395 0.6358 0.5243 0.5243 0.0744
0.4782 0.4030 0.3817 0.1676 0.1652 0.1725 0.1883 0.1980 0.3537 0.3422
0.3231 0.3038 0.2864 0.2345 0.2431 0.2431 0.2494 0.2532 0.2747 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81776350
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400023.20160298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41126306
PAW double counting = 62447.44608098 -60826.56372140
entropy T*S EENTRO = 0.00153424
eigenvalues EBANDS = -2580.95216334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61391117 eV
energy without entropy = -417.61544541 energy(sigma->0) = -417.61442258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6311
total energy-change (2. order) :-0.1251133E-03 (-0.5800707E-06)
number of electron 674.0000007 magnetization -0.0115263
augmentation part 200.2174440 magnetization -0.0101082
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.030392 electrons x Angstroem
Tr[quadrupol] -14406.769683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.174210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75610E-03 rms(broyden)= 0.75559E-03
rms(prec ) = 0.82854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
12.0020 11.2715 3.5732 2.2102 2.2102 2.5675 1.8792 1.8792 1.4307 1.0836
0.9270 0.9270 0.9516 0.8858 0.5290 0.5290 0.6328 0.6328 0.6458 0.5957
0.4666 0.0754 0.4033 0.3718 0.3543 0.3451 0.1676 0.1652 0.1725 0.1974
0.1887 0.3220 0.3056 0.2242 0.2807 0.2714 0.2566 0.2430 0.2430 0.2494
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82638552
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400023.24666711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41176296
PAW double counting = 62447.51570490 -60826.63144637
entropy T*S EENTRO = 0.00151816
eigenvalues EBANDS = -2580.91822912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61403628 eV
energy without entropy = -417.61555444 energy(sigma->0) = -417.61454233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) :-0.3713637E-03 (-0.6602214E-06)
number of electron 674.0000007 magnetization -0.0083833
augmentation part 200.2176586 magnetization -0.0049779
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.028451 electrons x Angstroem
Tr[quadrupol] -14406.790403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.035315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87489E-03 rms(broyden)= 0.87445E-03
rms(prec ) = 0.95931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
11.9499 11.4049 3.8388 2.2149 2.2149 2.6247 2.0092 1.8695 1.4426 1.0296
1.0296 1.1112 1.0389 0.7597 0.7597 0.6294 0.6294 0.6300 0.5221 0.5221
0.0755 0.4785 0.4477 0.4057 0.3670 0.3493 0.3493 0.3220 0.1676 0.1652
0.1724 0.1974 0.1886 0.3057 0.2188 0.2807 0.2712 0.2564 0.2493 0.2429
0.2429 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68749325
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400023.62006795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41151024
PAW double counting = 62447.39500773 -60826.51040275
entropy T*S EENTRO = 0.00152294
eigenvalues EBANDS = -2580.40640588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61440765 eV
energy without entropy = -417.61593059 energy(sigma->0) = -417.61491529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4484
total energy-change (2. order) :-0.1791665E-03 (-0.2890865E-06)
number of electron 674.0000007 magnetization -0.0064968
augmentation part 200.2176639 magnetization -0.0037722
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.027248 electrons x Angstroem
Tr[quadrupol] -14406.803775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.949298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66881E-03 rms(broyden)= 0.66826E-03
rms(prec ) = 0.78046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
12.2046 11.2737 4.1150 2.2247 2.2247 2.6031 2.1621 1.9177 1.3565 1.3209
1.0671 1.0671 0.9399 0.8461 0.8461 0.5225 0.5225 0.6431 0.6431 0.5797
0.5797 0.0739 0.4558 0.4029 0.3730 0.3612 0.1652 0.1676 0.1724 0.1974
0.1886 0.3471 0.3375 0.3205 0.3059 0.2183 0.2806 0.2711 0.2564 0.2496
0.2429 0.2429 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60147879
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400023.90008814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41178867
PAW double counting = 62447.45210082 -60826.56792888
entropy T*S EENTRO = 0.00152194
eigenvalues EBANDS = -2580.04039479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61458681 eV
energy without entropy = -417.61610875 energy(sigma->0) = -417.61509413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4318
total energy-change (2. order) :-0.1316620E-03 (-0.1949370E-06)
number of electron 674.0000007 magnetization -0.0038124
augmentation part 200.2176090 magnetization -0.0016749
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.026369 electrons x Angstroem
Tr[quadrupol] -14406.814080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.886426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49145E-03 rms(broyden)= 0.49070E-03
rms(prec ) = 0.59050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
12.6732 11.1041 4.3876 2.2221 2.2221 2.4726 2.2409 1.9054 1.4839 1.4839
1.0989 1.0989 0.9290 0.9290 0.7700 0.7700 0.6269 0.5740 0.5740 0.5144
0.5144 0.4902 0.4902 0.0778 0.4066 0.3664 0.3481 0.3481 0.1652 0.1677
0.1728 0.1972 0.1883 0.3197 0.3175 0.3055 0.2164 0.2796 0.2705 0.2562
0.2495 0.2430 0.2430 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53860779
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.12435588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41209202
PAW double counting = 62447.46786470 -60826.58363840
entropy T*S EENTRO = 0.00152198
eigenvalues EBANDS = -2579.75374546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61471847 eV
energy without entropy = -417.61624046 energy(sigma->0) = -417.61522580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4628
total energy-change (2. order) :-0.7521295E-04 (-0.1794814E-06)
number of electron 674.0000007 magnetization -0.0011271
augmentation part 200.2176171 magnetization 0.0001658
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.026017 electrons x Angstroem
Tr[quadrupol] -14406.803306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.550718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32425E-03 rms(broyden)= 0.32312E-03
rms(prec ) = 0.41628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
10.4661 8.3129 4.4109 2.4324 2.4324 1.9290 1.2581 1.2581 1.5603 1.3190
1.0360 0.9135 0.8274 0.8274 0.8171 0.6119 0.6119 0.5953 0.4876 0.4876
0.5432 0.0791 0.4134 0.3990 0.1652 0.1671 0.1846 0.1928 0.3565 0.3408
0.3261 0.2096 0.3062 0.2932 0.2829 0.2716 0.2547 0.2429 0.2429 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20290059
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.24072879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41224783
PAW double counting = 62447.43453220 -60826.54972568
entropy T*S EENTRO = 0.00152177
eigenvalues EBANDS = -2579.30247637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61479369 eV
energy without entropy = -417.61631546 energy(sigma->0) = -417.61530094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4010
total energy-change (2. order) :-0.5170765E-04 (-0.1256590E-06)
number of electron 674.0000007 magnetization -0.0009851
augmentation part 200.2175877 magnetization -0.0003086
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.025696 electrons x Angstroem
Tr[quadrupol] -14406.806625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.454904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20179E-03 rms(broyden)= 0.19995E-03
rms(prec ) = 0.25164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
10.7103 8.1557 4.4023 2.5695 2.5695 1.9359 1.7459 1.2585 1.2585 1.3765
1.0166 0.9394 0.8574 0.8574 0.8428 0.0762 0.6586 0.6586 0.6327 0.4801
0.4801 0.5391 0.5391 0.4023 0.3800 0.1652 0.1672 0.1847 0.1925 0.3523
0.2094 0.3233 0.3233 0.3063 0.2863 0.2822 0.2715 0.2432 0.2432 0.2462
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10708752
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.39454718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41259104
PAW double counting = 62447.47128645 -60826.58634191
entropy T*S EENTRO = 0.00152179
eigenvalues EBANDS = -2579.05337787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61484540 eV
energy without entropy = -417.61636718 energy(sigma->0) = -417.61535266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2978
total energy-change (2. order) :-0.3949711E-04 (-0.4796668E-07)
number of electron 674.0000007 magnetization -0.0024837
augmentation part 200.2175829 magnetization -0.0019534
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.025604 electrons x Angstroem
Tr[quadrupol] -14406.807994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.449698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13657E-03 rms(broyden)= 0.13389E-03
rms(prec ) = 0.15308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
10.8420 7.8895 4.6673 2.7899 2.7899 2.0387 1.8266 1.2704 1.2704 1.4640
1.0949 1.0561 0.8285 0.8285 0.8288 0.7818 0.5999 0.5999 0.5917 0.5917
0.4723 0.4723 0.0758 0.4029 0.3926 0.1652 0.1672 0.1847 0.1925 0.3537
0.2068 0.3373 0.3238 0.3174 0.3119 0.2870 0.2807 0.2718 0.2536 0.2430
0.2430 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10188077
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.42101576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41259695
PAW double counting = 62447.48168031 -60826.59669317
entropy T*S EENTRO = 0.00152317
eigenvalues EBANDS = -2579.02179194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61488489 eV
energy without entropy = -417.61640807 energy(sigma->0) = -417.61539262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.3758084E-04 (-0.5019887E-07)
number of electron 674.0000007 magnetization -0.0010934
augmentation part 200.2176029 magnetization -0.0003465
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.025321 electrons x Angstroem
Tr[quadrupol] -14406.818882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.584811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19138E-03 rms(broyden)= 0.18948E-03
rms(prec ) = 0.22879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
10.7894 8.3431 4.9323 2.9348 2.9348 1.9933 1.7509 1.2491 1.2491 1.5791
1.2037 0.9639 0.9639 0.8250 0.8250 0.7542 0.6706 0.6706 0.4814 0.4814
0.6205 0.5681 0.0737 0.4805 0.4073 0.3722 0.1652 0.1673 0.1830 0.1924
0.3497 0.2046 0.3330 0.3090 0.3181 0.2861 0.2835 0.2719 0.2392 0.2538
0.2517 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23699425
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.47417393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41256588
PAW double counting = 62447.47222091 -60826.58730172
entropy T*S EENTRO = 0.00152137
eigenvalues EBANDS = -2579.10368401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61492247 eV
energy without entropy = -417.61644385 energy(sigma->0) = -417.61542960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2743
total energy-change (2. order) :-0.6604241E-05 (-0.2606591E-07)
number of electron 674.0000007 magnetization -0.0010934
augmentation part 200.2176029 magnetization -0.0003465
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.025188 electrons x Angstroem
Tr[quadrupol] -14406.824625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.651616 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30379965
Ewald energy TEWEN = 350152.47630146
-Hartree energ DENC = -400024.51566952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41263179
PAW double counting = 62447.47932543 -60826.59442187
entropy T*S EENTRO = 0.00152304
eigenvalues EBANDS = -2579.12905237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61492908 eV
energy without entropy = -417.61645212 energy(sigma->0) = -417.61543676
--------------------------------------------------------------------------------------------------------
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 -73.9223 2 -73.9185 3 -73.9249 4 -73.9142 5 -73.9248
6 -73.9011 7 -73.9194 8 -73.9242 9 -73.8993 10 -73.9169
11 -73.9154 12 -73.9161 13 -73.9023 14 -73.9110 15 -73.9186
16 -73.9079 17 -74.4272 18 -74.4239 19 -74.4315 20 -74.4166
21 -74.4233 22 -74.4197 23 -74.4236 24 -74.4010 25 -74.4306
26 -74.4354 27 -74.4165 28 -74.4031 29 -74.4424 30 -74.4313
31 -74.3981 32 -74.4367 33 -74.4119 34 -74.3922 35 -74.4300
36 -74.4087 37 -74.4005 38 -74.4091 39 -74.4095 40 -74.4030
41 -74.4126 42 -74.4226 43 -74.4221 44 -74.4108 45 -74.4108
46 -74.4149 47 -74.4130 48 -74.4014 49 -73.9820 50 -73.8736
51 -74.1477 52 -73.8841 53 -73.8966 54 -73.9115 55 -73.8916
56 -73.9218 57 -73.8781 58 -73.8888 59 -73.9049 60 -73.9152
61 -73.9219 62 -73.9024 63 -73.9292 64 -73.9182 65 -41.1258
66 -41.1264 67 -40.0629 68 -40.7761 69 -77.6178 70 -77.1060
71 -76.1272 72 -76.5618 73 -94.4432
E-fermi : -0.2482 XC(G=0): -5.1568 alpha+bet : -5.3814
Fermi energy: -0.2481582713
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7396 1.00000
2 -22.3025 1.00000
3 -21.5779 1.00000
4 -21.0867 1.00000
5 -10.0416 1.00000
6 -9.8640 1.00000
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14 -8.0074 1.00000
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22 -6.9679 1.00000
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240 -2.2741 1.00000
241 -2.2635 1.00000
242 -2.2074 1.00000
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244 -2.1852 1.00000
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255 -1.8336 1.00000
256 -1.8248 1.00000
257 -1.8233 1.00000
258 -1.8086 1.00000
259 -1.8020 1.00000
260 -1.7987 1.00000
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262 -1.7919 1.00000
263 -1.7640 1.00000
264 -1.7633 1.00000
265 -1.7608 1.00000
266 -1.7590 1.00000
267 -1.7568 1.00000
268 -1.7481 1.00000
269 -1.6105 1.00000
270 -1.6038 1.00000
271 -1.6015 1.00000
272 -1.5861 1.00000
273 -1.5763 1.00000
274 -1.5727 1.00000
275 -1.5364 1.00000
276 -1.5303 1.00000
277 -1.5184 1.00000
278 -1.5136 1.00000
279 -1.5025 1.00000
280 -1.4845 1.00000
281 -1.4704 1.00000
282 -1.4626 1.00000
283 -1.4598 1.00000
284 -1.4558 1.00000
285 -1.4508 1.00000
286 -1.4437 1.00000
287 -1.4328 1.00000
288 -1.3267 1.00000
289 -1.3217 1.00000
290 -1.3122 1.00000
291 -1.3068 1.00000
292 -1.3037 1.00000
293 -1.3012 1.00000
294 -1.2855 1.00000
295 -1.2047 1.00000
296 -1.1994 1.00000
297 -1.1906 1.00000
298 -1.0188 1.00000
299 -1.0153 1.00000
300 -0.9831 1.00000
301 -0.8112 1.00000
302 -0.8021 1.00000
303 -0.7866 1.00000
304 -0.7808 1.00000
305 -0.7767 1.00000
306 -0.7740 1.00000
307 -0.7278 1.00000
308 -0.7255 1.00000
309 -0.6897 1.00000
310 -0.5931 1.00000
311 -0.5866 1.00000
312 -0.5855 1.00000
313 -0.5764 1.00000
314 -0.5700 1.00000
315 -0.5164 1.00000
316 -0.4777 1.00000
317 -0.4679 1.00000
318 -0.4156 1.00001
319 -0.3855 1.00036
320 -0.3833 1.00045
321 -0.3771 1.00081
322 -0.2765 0.90412
323 -0.2724 0.86216
324 -0.2269 0.17382
325 -0.2226 0.12408
326 -0.2128 0.03791
327 -0.2083 0.01059
328 -0.2057 -0.00164
329 -0.2024 -0.01400
330 -0.2010 -0.01814
331 -0.1995 -0.02202
332 -0.1972 -0.02702
333 -0.1964 -0.02840
334 -0.1918 -0.03378
335 -0.1764 -0.03040
336 -0.1488 -0.00833
337 -0.1468 -0.00734
338 -0.1454 -0.00666
339 -0.0073 -0.00000
340 0.0069 -0.00000
341 0.0096 -0.00000
342 0.0156 -0.00000
343 0.0277 -0.00000
344 0.0304 -0.00000
345 0.0312 -0.00000
346 0.0358 -0.00000
347 0.0498 -0.00000
348 0.0505 -0.00000
349 0.0518 -0.00000
350 0.0573 -0.00000
351 0.0595 -0.00000
352 0.0622 -0.00000
353 0.1755 -0.00000
354 0.3215 -0.00000
355 0.3261 -0.00000
356 0.3317 -0.00000
357 0.3513 -0.00000
358 0.3527 -0.00000
359 0.3576 -0.00000
360 0.4490 -0.00000
361 0.6942 -0.00000
362 0.6996 -0.00000
363 0.7395 -0.00000
364 1.8121 0.00000
365 1.8134 0.00000
366 1.8160 0.00000
367 1.8175 0.00000
368 1.8185 0.00000
369 1.8193 0.00000
370 1.8850 0.00000
371 2.0844 0.00000
372 2.1020 0.00000
373 2.1211 0.00000
374 2.1317 0.00000
375 2.1446 0.00000
376 2.1466 0.00000
377 2.1513 0.00000
378 2.1639 0.00000
379 2.2981 0.00000
380 2.3337 0.00000
381 2.3366 0.00000
382 2.3470 0.00000
383 2.3507 0.00000
384 2.3621 0.00000
385 2.3905 0.00000
386 2.4817 0.00000
387 2.4879 0.00000
388 2.5126 0.00000
389 2.8261 0.00000
390 2.8311 0.00000
391 2.8382 0.00000
392 3.4281 0.00000
393 3.4526 0.00000
394 3.4604 0.00000
395 3.4657 0.00000
396 3.4923 0.00000
397 3.5548 0.00000
398 4.2293 0.00000
399 4.2919 0.00000
400 4.3458 0.00000
401 4.4348 0.00000
402 4.4497 0.00000
403 4.5442 0.00000
404 4.7582 0.00000
405 5.1732 0.00000
406 5.2535 0.00000
407 5.2694 0.00000
408 5.2962 0.00000
409 5.3141 0.00000
410 5.3339 0.00000
411 5.3998 0.00000
412 5.4302 0.00000
413 5.5462 0.00000
414 5.6026 0.00000
415 5.7097 0.00000
416 5.7637 0.00000
417 5.8130 0.00000
418 5.8457 0.00000
419 5.8688 0.00000
420 5.9633 0.00000
421 5.9788 0.00000
422 6.0583 0.00000
423 6.1410 0.00000
424 6.2612 0.00000
425 6.3173 0.00000
426 6.3465 0.00000
427 6.3900 0.00000
428 6.3965 0.00000
429 6.4816 0.00000
430 6.5969 0.00000
431 6.6780 0.00000
432 6.7889 0.00000
433 6.8089 0.00000
434 6.8555 0.00000
435 6.8768 0.00000
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437 7.0619 0.00000
438 7.0801 0.00000
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440 7.1468 0.00000
441 7.1597 0.00000
442 7.1719 0.00000
443 7.2258 0.00000
444 7.2505 0.00000
445 7.3011 0.00000
446 7.3517 0.00000
447 7.3895 0.00000
448 7.4501 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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3 -21.5778 1.00000
4 -21.0866 1.00000
5 -10.0412 1.00000
6 -9.8639 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.65073
E6 (eV) : -19.8975
E8 (eV) : -17.7532
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385804.58593385025.41257************ -280.15246 236.13168 151.27937
Hartree395967.31171395342.34109************ -126.03873 164.91960 177.96628
E(xc) -2991.47129 -2992.09501 -3011.22958 -0.55980 0.23943 -0.18237
Local ************************799773.39284 376.98701 -395.39886 -337.03356
n-local 308.01134 308.64518 243.30189 -1.39760 0.39378 -0.74249
augment 3336.40600 3336.78807 3451.21199 1.15421 -0.60611 0.29560
Kinetic 9854.69177 9860.39110 10181.73858 27.81758 -5.31953 8.06477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62566 -39.56001 -26.57329 0.00412 -0.01661 -0.03585
-------------------------------------------------------------------------------------
Total -62.85729 -59.84892 2.71418 -2.18567 0.34338 -0.38825
in kB -32.56366 -31.00515 1.40610 -1.13230 0.17789 -0.20113
external pressure = -20.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.107E+01 -.121E+01 -.786E+03 0.109E+01 0.122E+01 0.785E+03 -.172E-01 0.290E-02 0.430E+00 0.595E-03 -.210E-02 -.549E-02
0.392E+01 0.103E+02 -.781E+03 -.393E+01 -.103E+02 0.781E+03 0.953E-02 0.215E-01 0.392E+00 0.537E-03 -.891E-03 -.532E-02
0.539E+01 -.539E+01 -.776E+03 -.535E+01 0.540E+01 0.775E+03 -.408E-01 -.450E-02 0.494E+00 -.757E-03 -.119E-02 -.495E-02
-.116E+02 -.774E+01 -.771E+03 0.116E+02 0.772E+01 0.771E+03 0.423E-02 0.192E-01 0.391E+00 0.991E-03 -.129E-03 -.587E-02
-.133E+02 0.994E+01 -.748E+03 0.133E+02 -.100E+02 0.748E+03 -.619E-02 0.900E-01 0.474E+00 0.114E-02 0.118E-02 -.536E-02
-.589E+01 -.125E+02 -.738E+03 0.588E+01 0.126E+02 0.737E+03 0.692E-03 -.308E-01 0.359E+00 0.910E-03 0.205E-03 -.551E-02
-.448E+01 0.415E+01 -.776E+03 0.452E+01 -.421E+01 0.776E+03 -.454E-01 0.592E-01 0.487E+00 -.616E-03 0.208E-02 -.557E-02
-.581E+01 -.956E+01 -.776E+03 0.580E+01 0.957E+01 0.776E+03 0.646E-02 -.318E-02 0.437E+00 0.694E-03 -.187E-02 -.549E-02
0.121E+01 0.995E+00 -.784E+03 -.123E+01 -.953E+00 0.783E+03 0.213E-01 -.383E-01 0.449E+00 -.768E-03 0.112E-03 -.519E-02
0.141E+01 -.141E+02 -.763E+03 -.147E+01 0.142E+02 0.762E+03 0.593E-01 -.443E-01 0.536E+00 -.536E-03 -.935E-03 -.499E-02
-.366E+01 0.457E+01 -.786E+03 0.366E+01 -.458E+01 0.785E+03 -.235E-02 0.740E-02 0.357E+00 -.436E-03 0.160E-03 -.489E-02
-.298E+02 0.255E+02 -.240E+04 0.302E+02 -.257E+02 0.240E+04 -.313E+00 0.181E+00 0.162E+01 0.843E-03 0.618E-03 -.185E-02
0.987E+01 0.755E+02 -.257E+04 -.976E+01 -.759E+02 0.257E+04 -.115E+00 0.361E+00 0.992E+00 0.765E-03 -.455E-03 -.102E-02
0.623E+02 0.340E+02 -.246E+04 -.627E+02 -.343E+02 0.246E+04 0.368E+00 0.285E+00 0.224E+01 -.381E-03 0.123E-02 -.137E-02
-.295E+02 0.567E+02 -.259E+04 0.295E+02 -.568E+02 0.259E+04 -.157E-01 0.764E-01 0.645E+00 0.378E-03 -.149E-03 -.139E-02
0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.842E+02 0.251E+04 -.142E+00 -.477E+00 0.841E+00 -.322E-03 0.264E-03 -.180E-02
0.505E+01 -.214E+02 -.263E+04 -.507E+01 0.215E+02 0.263E+04 0.196E-01 -.721E-02 0.896E+00 -.614E-03 -.597E-03 -.137E-02
0.441E+02 -.473E+02 -.258E+04 -.442E+02 0.475E+02 0.258E+04 0.146E+00 -.256E+00 0.718E+00 -.707E-03 0.341E-03 -.210E-02
0.250E+01 0.103E+02 -.263E+04 -.250E+01 -.104E+02 0.263E+04 0.366E-03 0.356E-01 0.942E+00 0.359E-03 -.115E-02 -.159E-02
0.283E+02 0.377E+02 -.262E+04 -.285E+02 -.380E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.406E-03 0.138E-03 -.813E-03
0.308E+02 0.881E+01 -.261E+04 -.311E+02 -.882E+01 0.260E+04 0.322E+00 0.330E-02 0.106E+01 -.839E-03 0.144E-02 -.199E-02
-.922E+01 0.182E+02 -.263E+04 0.921E+01 -.182E+02 0.263E+04 -.481E-02 0.755E-02 0.941E+00 -.735E-03 0.457E-03 -.128E-02
-.562E+02 0.116E+02 -.257E+04 0.564E+02 -.116E+02 0.257E+04 -.173E+00 0.531E-02 0.745E+00 0.390E-03 0.833E-03 -.227E-02
-.613E+01 -.112E+01 -.263E+04 0.614E+01 0.110E+01 0.263E+04 -.130E-01 0.302E-01 0.960E+00 0.647E-03 -.144E-02 -.128E-02
-.432E+02 -.611E+02 -.256E+04 0.432E+02 0.611E+02 0.256E+04 -.801E-01 -.226E-01 0.432E+00 0.743E-03 -.456E-03 -.206E-02
-.127E+01 -.334E+02 -.262E+04 0.131E+01 0.334E+02 0.262E+04 -.458E-01 -.300E-02 0.928E+00 -.390E-03 -.837E-03 -.111E-02
-.133E+02 -.231E+02 -.262E+04 0.133E+02 0.231E+02 0.262E+04 0.243E-01 0.296E-02 0.959E+00 0.288E-03 -.351E-03 -.244E-02
-.542E+02 0.845E+02 -.277E+03 0.591E+02 -.917E+02 0.275E+03 -.465E+01 0.688E+01 0.160E+01 0.397E-04 -.390E-04 0.954E-04
-.488E+02 -.744E+02 -.261E+03 0.534E+02 0.819E+02 0.257E+03 -.404E+01 -.673E+01 0.355E+01 0.363E-04 0.361E-04 0.583E-04
-.424E+02 0.543E+01 -.312E+03 0.502E+02 -.573E+01 0.313E+03 -.765E+01 0.291E+00 -.127E+01 0.639E-05 0.202E-04 0.135E-03
0.443E+02 -.866E+02 -.319E+03 -.474E+02 0.955E+02 0.320E+03 0.286E+01 -.818E+01 -.822E+00 -.789E-04 0.105E-03 0.133E-03
0.298E+01 0.337E+02 -.172E+04 -.384E+02 -.329E+02 0.174E+04 0.346E+02 -.120E+01 -.210E+02 0.916E-04 -.105E-05 0.534E-03
0.145E+03 0.527E+02 -.187E+04 -.169E+03 -.896E+02 0.187E+04 0.234E+02 0.361E+02 -.552E-01 -.342E-03 0.220E-03 0.100E-02
-.322E+03 0.406E+02 -.145E+04 0.373E+03 -.445E+02 0.144E+04 -.494E+02 0.441E+01 0.755E+01 0.348E-03 -.111E-03 0.131E-02
0.159E+03 -.257E+03 -.145E+04 -.189E+03 0.305E+03 0.147E+04 0.284E+02 -.441E+02 -.118E+02 -.190E-03 0.289E-03 0.147E-02
0.802E+02 0.201E+03 -.148E+04 -.854E+02 -.209E+03 0.148E+04 0.600E+01 0.391E+01 -.239E+01 -.689E-05 -.192E-03 0.133E-02
-----------------------------------------------------------------------------------------------
-.295E+02 0.838E+01 0.251E+02 0.540E-12 0.853E-13 -.180E-10 0.295E+02 -.838E+01 -.249E+02 -.945E-04 0.261E-03 -.224E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06384 6.39208 29.05120 -0.002656 0.002532 -0.111612
9.67874 8.79123 29.04924 0.000938 -0.003913 -0.107345
8.29370 6.39243 29.05042 0.001778 0.001497 -0.116943
6.90689 8.79296 29.04672 -0.000124 0.000508 -0.127564
12.45065 3.99088 0.00438 -0.005625 -0.002538 -0.107237
11.06480 1.59169 29.05089 -0.012937 -0.004240 -0.127264
9.67935 3.99059 29.04895 -0.001301 -0.002210 -0.127677
2.75006 1.59191 0.00579 -0.005070 -0.001908 -0.107579
15.22103 8.79304 29.04666 -0.000526 0.013398 -0.122097
13.83505 6.39149 29.05239 -0.002142 0.009352 -0.110384
12.45006 8.79164 29.04864 -0.000062 0.001211 -0.124368
5.52037 6.39220 29.04949 0.003144 0.005863 -0.113673
8.29335 1.58967 29.05005 0.011208 -0.003799 -0.127460
6.90672 3.99015 29.04923 0.007323 -0.001109 -0.107818
5.52035 1.58992 0.00320 0.006560 -0.004455 -0.110089
4.13400 3.99026 0.00445 0.000571 -0.000285 -0.123521
12.45062 7.18973 2.27877 -0.004511 -0.012576 0.115450
11.06646 4.79043 2.27969 0.006549 0.008898 0.106376
9.67997 7.19034 2.28060 0.000864 -0.002652 0.131549
13.83902 4.78924 2.28862 0.032451 -0.024164 0.181596
11.06458 9.59044 2.27960 -0.012484 -0.002895 0.113132
4.13736 2.39266 2.29307 -0.014277 0.033011 0.162706
8.29545 9.59241 2.27783 0.012473 -0.000168 0.106521
12.45847 2.39360 2.28874 0.046593 0.024648 0.145333
8.29396 4.78940 2.27368 0.009175 0.015605 0.097304
6.90802 7.19204 2.27330 0.011689 0.002112 0.103575
5.52138 4.78988 2.27880 -0.037693 -0.016500 0.156437
15.22199 7.18961 2.27448 0.001500 -0.039600 0.126716
9.68136 2.39050 2.27864 0.012495 -0.017599 0.105673
13.83640 9.59240 2.27790 0.013663 0.011286 0.103290
6.90460 2.39091 2.27902 -0.034580 0.011349 0.119311
16.61015 9.59503 2.27425 -0.002332 0.010325 0.099997
5.51253 3.19108 4.55411 -0.021328 -0.004481 -0.033375
4.13773 5.58486 4.55254 -0.000024 0.003790 -0.025131
2.76542 3.19495 4.58117 0.013674 0.012012 0.000040
12.45023 5.58684 4.54294 0.002449 0.000659 0.000826
6.91051 0.78863 4.53697 0.002519 0.008020 -0.002698
11.06878 7.98732 4.53871 0.004743 0.007895 -0.005614
4.13571 0.78289 4.54402 0.001500 0.009485 0.000900
13.84134 7.99151 4.53013 0.002462 0.002269 0.002069
9.68171 5.58285 4.53905 0.004546 0.001692 -0.015108
8.29903 3.18014 4.52402 -0.004502 0.008994 0.011467
6.91370 5.59422 4.52379 -0.005198 -0.004356 0.007449
11.07309 3.18323 4.53647 -0.004596 0.005961 0.003284
8.29344 7.99092 4.53460 0.000145 0.005884 -0.005665
1.36716 0.79187 4.53762 -0.004148 0.003457 -0.003758
5.52077 7.99769 4.52157 -0.004906 -0.001140 0.004021
9.68315 0.78851 4.54146 -0.000207 0.004072 -0.004451
6.91974 3.98226 6.78108 0.022458 -0.001189 -0.082169
5.52644 1.56281 6.83653 -0.001258 0.025549 -0.003573
4.12011 3.98747 6.90488 0.018200 -0.013242 -0.037513
8.29827 1.57746 6.84755 -0.005271 0.026850 -0.006077
5.53437 6.41107 6.80927 0.003882 -0.018102 0.011949
15.22517 8.78869 6.83968 -0.000139 0.008673 -0.017923
13.82508 6.40395 6.83099 -0.000135 -0.000383 -0.003831
12.45342 8.78362 6.84086 0.000260 0.004612 -0.015296
2.74435 1.56529 6.84832 0.001504 0.009591 -0.003841
12.43116 3.98566 6.84807 0.006579 0.002481 -0.011292
11.06650 1.58144 6.84542 -0.012048 0.003613 -0.014148
9.68853 3.98188 6.83797 -0.044450 0.011735 0.007926
9.68194 8.77923 6.84352 -0.003660 0.004072 -0.017252
8.30519 6.39069 6.84085 -0.028585 -0.029757 0.016989
6.91154 8.78563 6.83664 -0.003840 -0.001360 -0.017541
11.06398 6.38541 6.84532 -0.003925 0.007208 -0.017241
7.52253 3.46070 9.38964 0.235792 -0.368165 -0.142864
7.44174 4.98235 9.17942 0.518297 0.802616 -0.493569
5.25433 4.27104 9.35124 0.164482 -0.008697 -0.004609
3.98604 5.18983 9.28127 -0.232385 0.690712 0.094979
6.97399 4.24017 9.58227 -0.857940 -0.400144 0.094545
4.27627 4.27536 9.18931 -0.078266 -0.821917 -0.170248
8.62059 4.36403 11.74300 1.102080 0.508105 0.132648
6.53060 5.59526 12.23860 -1.658303 3.987211 0.685073
7.20408 4.41880 11.95710 0.826887 -4.505266 -0.021711
-----------------------------------------------------------------------------------
total drift: 0.000117 0.000202 -0.001163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2656551762 eV
energy without entropy= -455.2671782174 energy(sigma->0) = -455.26616286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.794
3 0.376 0.216 7.203 7.794
4 0.376 0.215 7.204 7.795
5 0.376 0.216 7.202 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.794
8 0.376 0.216 7.202 7.795
9 0.375 0.215 7.205 7.795
10 0.376 0.216 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.215 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.376 0.215 7.204 7.794
15 0.376 0.216 7.203 7.794
16 0.377 0.216 7.203 7.795
17 0.366 0.275 7.198 7.838
18 0.366 0.275 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.365 0.273 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.837
23 0.366 0.275 7.198 7.839
24 0.365 0.274 7.201 7.840
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.197 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.275 7.196 7.838
30 0.366 0.274 7.197 7.837
31 0.365 0.274 7.201 7.841
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.196 7.835
34 0.365 0.272 7.198 7.834
35 0.365 0.273 7.192 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.834
42 0.366 0.274 7.197 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.223 7.216 7.813
50 0.374 0.212 7.210 7.797
51 0.353 0.231 7.176 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.166 0.636 0.359 2.161
66 1.176 0.662 0.367 2.205
67 1.148 0.695 0.343 2.187
68 1.188 0.649 0.363 2.200
69 0.147 0.645 0.000 0.792
70 0.147 0.641 0.000 0.788
71 0.154 0.627 0.000 0.782
72 0.154 0.634 0.000 0.788
73 0.519 0.710 0.134 1.362
--------------------------------------------------
tot 29.50 21.57 462.41 513.48
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): 5967.161
User time (sec): 4844.978
System time (sec): 1122.183
Elapsed time (sec): 5969.985
Maximum memory used (kb): 217056.
Average memory used (kb): N/A
Minor page faults: 161297
Major page faults: 0
Voluntary context switches: 3277