iterations/neb1_max1_image02_iter4_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 08:56:21
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.79
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.79
5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.79
6 0.916 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.78
24 2.79
7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78
18 2.79
8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.79
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.79
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.79
11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.79
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.79
14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78
27 2.78
15 0.416 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 0.166 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 2.78
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.79
18 0.749 0.499 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.79
19 0.499 0.749 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.78 3 2.78 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
16 2.78 5 2.79 10 2.79 35 2.79
21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.250 0.079- 33 2.77 24 2.77 39 2.77 20 2.77 31 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.78 2 2.78 4 2.79
24 0.999 0.250 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.78 5 2.78 6 2.79 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 27 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 25 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.78 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 9 2.79 34 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 2.78 13 2.78
30 0.749 0.999 0.078- 37 2.76 40 2.76 29 2.77 48 2.77 21 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.78 11 2.78 9 2.78
31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
15 2.78 33 2.78 14 2.78 13 2.79
32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 43 2.78 40 2.78 27 2.78 47 2.78
53 2.78 28 2.79 55 2.80 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.333 0.082 0.156- 45 2.77 21 2.77 22 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 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 0.582 0.156- 18 2.77 43 2.77 36 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.332 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 25 2.77 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.78 49 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 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.333 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 61 2.81 62 2.81
46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.082 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 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 47 2.76 42 2.76 40 2.77 44 2.77 46 2.77 32 2.77 37 2.77 30 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.78 65 2.78
50 2.79 53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80
33 2.80
51 0.165 0.415 0.237- 68 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81
35 2.81 33 2.84 34 2.84
52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 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 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80
39 2.80
58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80
36 2.81
59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 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 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.491 0.358 0.326- 69 0.98 66 1.55 67 2.33 49 2.78
66 0.407 0.516 0.317- 69 0.98 65 1.55 67 2.26 49 2.64
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.26 65 2.33 51 2.71
68 0.088 0.531 0.320- 70 0.98 67 1.58 51 2.65
69 0.402 0.441 0.333- 65 0.98 66 0.98
70 0.165 0.437 0.315- 68 0.98 67 1.00
71 0.545 0.458 0.404-
72 0.290 0.590 0.425-
73 0.415 0.462 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665596520 0.666056690 0.999923280
0.415692010 0.915964460 0.999879500
0.415685750 0.666079800 0.999904590
0.165621960 0.916088570 0.999814460
0.915681510 0.415993750 0.000051640
0.915634090 0.166073060 0.999908810
0.665721460 0.415974590 0.999865000
0.165660040 0.166091810 0.000083290
0.915548400 0.916110420 0.999814830
0.915583060 0.666024420 0.999950880
0.665650540 0.915999110 0.999859000
0.165594930 0.666070100 0.999884540
0.665747310 0.165934540 0.999889900
0.415691890 0.415945470 0.999879800
0.415656980 0.165951940 0.000024030
0.165619310 0.415954840 0.000047080
0.749078310 0.749196370 0.078301000
0.749141940 0.499299060 0.078319360
0.499121460 0.749250990 0.078351900
0.999280250 0.499173820 0.078554270
0.499041370 0.999232190 0.078319010
0.249025230 0.249509700 0.078648600
0.249153360 0.999371820 0.078275770
0.999420730 0.249565210 0.078541310
0.499127350 0.499235300 0.078179580
0.249057270 0.749374040 0.078172750
0.249032260 0.499227810 0.078320570
0.999084860 0.749151790 0.078208830
0.749193870 0.249296600 0.078294950
0.748998390 0.999384270 0.078277550
0.498806760 0.249363730 0.078309720
0.999012270 0.999565400 0.078192520
0.331549580 0.332593100 0.156530450
0.082986370 0.581795890 0.156564320
0.083530680 0.333007460 0.157321060
0.832565750 0.582222160 0.156140910
0.582863570 0.082413460 0.155926620
0.582961960 0.832192780 0.156015750
0.332826220 0.081827160 0.156136000
0.832874920 0.832515770 0.155761550
0.582990020 0.581820440 0.156061620
0.583474910 0.331534370 0.155562750
0.332785920 0.582847860 0.155634400
0.833384870 0.331885480 0.155914360
0.332508540 0.832431330 0.155939060
0.082548640 0.082666760 0.155932650
0.082081350 0.833040270 0.155541010
0.832844740 0.082337470 0.156151920
0.417870820 0.414880240 0.233385610
0.417956960 0.162863990 0.235045550
0.165302530 0.415072340 0.237433480
0.666941300 0.164570900 0.235534620
0.166131610 0.667620580 0.234406550
0.916250680 0.915431800 0.235273420
0.914267990 0.667007670 0.234996740
0.666550190 0.914961170 0.235268260
0.166666220 0.163062470 0.235345660
0.914320630 0.415287830 0.235385750
0.916389940 0.164918880 0.235399880
0.666988540 0.414934020 0.235262990
0.416753670 0.914469830 0.235341930
0.416849020 0.665577410 0.235430210
0.166491290 0.915112120 0.235163650
0.666015740 0.665234770 0.235412540
0.490631480 0.357550600 0.325708680
0.406537580 0.516248160 0.316677240
0.251786860 0.440220750 0.322340350
0.087706350 0.531092390 0.319961680
0.401935660 0.441086770 0.332842840
0.165439430 0.436771070 0.315395270
0.544602220 0.458424230 0.404130500
0.290451070 0.589531810 0.424621530
0.414586940 0.461744160 0.410833690
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66559652 0.66605669 0.99992328
0.41569201 0.91596446 0.99987950
0.41568575 0.66607980 0.99990459
0.16562196 0.91608857 0.99981446
0.91568151 0.41599375 0.00005164
0.91563409 0.16607306 0.99990881
0.66572146 0.41597459 0.99986500
0.16566004 0.16609181 0.00008329
0.91554840 0.91611042 0.99981483
0.91558306 0.66602442 0.99995088
0.66565054 0.91599911 0.99985900
0.16559493 0.66607010 0.99988454
0.66574731 0.16593454 0.99988990
0.41569189 0.41594547 0.99987980
0.41565698 0.16595194 0.00002403
0.16561931 0.41595484 0.00004708
0.74907831 0.74919637 0.07830100
0.74914194 0.49929906 0.07831936
0.49912146 0.74925099 0.07835190
0.99928025 0.49917382 0.07855427
0.49904137 0.99923219 0.07831901
0.24902523 0.24950970 0.07864860
0.24915336 0.99937182 0.07827577
0.99942073 0.24956521 0.07854131
0.49912735 0.49923530 0.07817958
0.24905727 0.74937404 0.07817275
0.24903226 0.49922781 0.07832057
0.99908486 0.74915179 0.07820883
0.74919387 0.24929660 0.07829495
0.74899839 0.99938427 0.07827755
0.49880676 0.24936373 0.07830972
0.99901227 0.99956540 0.07819252
0.33154958 0.33259310 0.15653045
0.08298637 0.58179589 0.15656432
0.08353068 0.33300746 0.15732106
0.83256575 0.58222216 0.15614091
0.58286357 0.08241346 0.15592662
0.58296196 0.83219278 0.15601575
0.33282622 0.08182716 0.15613600
0.83287492 0.83251577 0.15576155
0.58299002 0.58182044 0.15606162
0.58347491 0.33153437 0.15556275
0.33278592 0.58284786 0.15563440
0.83338487 0.33188548 0.15591436
0.33250854 0.83243133 0.15593906
0.08254864 0.08266676 0.15593265
0.08208135 0.83304027 0.15554101
0.83284474 0.08233747 0.15615192
0.41787082 0.41488024 0.23338561
0.41795696 0.16286399 0.23504555
0.16530253 0.41507234 0.23743348
0.66694130 0.16457090 0.23553462
0.16613161 0.66762058 0.23440655
0.91625068 0.91543180 0.23527342
0.91426799 0.66700767 0.23499674
0.66655019 0.91496117 0.23526826
0.16666622 0.16306247 0.23534566
0.91432063 0.41528783 0.23538575
0.91638994 0.16491888 0.23539988
0.66698854 0.41493402 0.23526299
0.41675367 0.91446983 0.23534193
0.41684902 0.66557741 0.23543021
0.16649129 0.91511212 0.23516365
0.66601574 0.66523477 0.23541254
0.49063148 0.35755060 0.32570868
0.40653758 0.51624816 0.31667724
0.25178686 0.44022075 0.32234035
0.08770635 0.53109239 0.31996168
0.40193566 0.44108677 0.33284284
0.16543943 0.43677107 0.31539527
0.54460222 0.45842423 0.40413050
0.29045107 0.58953181 0.42462153
0.41458694 0.46174416 0.41083369
position of ions in cartesian coordinates (Angst):
11.07165387 6.39516793 29.05018134
9.68633879 8.79466663 29.04890942
8.30104629 6.39538982 29.04963835
6.91452518 8.79585827 29.04701986
12.45810974 3.99417937 0.00150027
11.07216117 1.59455663 29.04976095
9.68672147 3.99399540 29.04848816
2.75737791 1.59473665 0.00241978
15.22900566 8.79606807 29.04703061
13.84305072 6.39485809 29.05098319
12.45779607 8.79499932 29.04831385
5.52826064 6.39529669 29.04905585
8.30092358 1.59322662 29.04921157
6.91450724 3.99371581 29.04891814
5.52829359 1.59339369 0.00069813
4.14202952 3.99380577 0.00136779
12.45808877 7.19343664 2.27483277
11.07350101 4.79403838 2.27536618
9.68714498 7.19396108 2.27631154
13.84606515 4.79283589 2.28219088
11.07201529 9.59416481 2.27535601
4.14406231 2.39567661 2.28493139
8.30230597 9.59550548 2.27409978
12.46392981 2.39620959 2.28181436
8.30126083 4.79342619 2.27130523
6.91539046 7.19514255 2.27110680
5.52844009 4.79335427 2.27540133
15.22963923 7.19300861 2.27215501
9.68820064 2.39363052 2.27465701
13.84410679 9.59562502 2.27415150
6.91255595 2.39427507 2.27508611
16.61698973 9.59736414 2.27168117
5.51957019 3.19340495 4.54758685
4.14521794 5.58613475 4.54857085
2.77210646 3.19738344 4.57055597
12.45809249 5.59022759 4.53626977
6.91900493 0.79129588 4.53004413
11.07645987 7.99032974 4.53263357
4.14361574 0.78566650 4.53612713
13.84901031 7.99343094 4.52524845
9.68884444 5.58637046 4.53396621
8.30677208 3.18323951 4.51947283
6.92055209 5.59623528 4.52155444
11.07944515 3.18661071 4.52968795
8.30103027 7.99262019 4.53040554
1.37346755 0.79372795 4.53021932
5.52794471 7.99846695 4.51884123
9.69009989 0.79056626 4.53658964
6.93275977 3.98348796 6.78041449
5.53667534 1.56374462 6.82863974
4.13362532 3.98533242 6.89801487
8.30660196 1.58013358 6.84284841
5.54280576 6.41018368 6.81007525
15.23302987 8.78955227 6.83525992
13.83392127 6.40429880 6.82722170
12.46201663 8.78503350 6.83511001
2.75174033 1.56565033 6.83735866
12.43910856 3.98740145 6.83852337
11.07414306 1.58347472 6.83893388
9.69500112 3.98400433 6.83495690
9.68982390 8.78031588 6.83725030
8.31115838 6.39056611 6.83981504
6.91875045 8.78648285 6.83207083
11.07174545 6.38727624 6.83930169
7.42164593 3.43303530 9.46262219
7.36903726 4.95677579 9.20023709
5.23187738 4.22679581 9.36476409
3.91647558 5.09930322 9.29565799
6.90136283 4.23511093 9.66988673
4.25542894 4.19367358 9.16299277
8.57920204 4.40157719 11.74096508
6.48824199 5.66041147 12.33627889
7.15613951 4.43345362 11.93570890
--------------------------------------------------------------------------------------------------------
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 4728 (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) : 0.4219925E+04 (-0.2538552E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.438504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107190
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400537.58982688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01266835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00222299
eigenvalues EBANDS = 2458.50022645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.92483613 eV
energy without entropy = 4219.92705912 energy(sigma->0) = 4219.92557712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4325438E+04 (-0.3926442E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.438504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107190
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400537.58982688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01266835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00525848
eigenvalues EBANDS = -1866.94495356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.51286241 eV
energy without entropy = -105.51812089 energy(sigma->0) = -105.51461524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3211683E+03 (-0.3006907E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.438504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107190
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400537.58982688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01266835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01190990
eigenvalues EBANDS = -2188.11992276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.68118019 eV
energy without entropy = -426.69309009 energy(sigma->0) = -426.68515015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8545357E+01 (-0.8418464E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.438504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011123 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107190
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400537.58982688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01266835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01563830
eigenvalues EBANDS = -2196.66900819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22653722 eV
energy without entropy = -435.24217552 energy(sigma->0) = -435.23174999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2961506E+00 (-0.2954365E+00)
number of electron 674.0000008 magnetization 69.8807622
augmentation part 188.3655865 magnetization 53.6125764
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.438504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10057E+02 rms(broyden)= 0.10057E+02
rms(prec ) = 0.10131E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107190
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400537.58982688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01266835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01540958
eigenvalues EBANDS = -2196.96493003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52268778 eV
energy without entropy = -435.53809736 energy(sigma->0) = -435.52782431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4574716E+02 (-0.1074006E+02)
number of electron 674.0000008 magnetization 67.1042721
augmentation part 199.4963971 magnetization 51.3176048
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.910153 electrons x Angstroem
Tr[quadrupol] -14389.576781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024234 eV
added-field ion interaction 43.473596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73142E+01 rms(broyden)= 0.73136E+01
rms(prec ) = 0.78698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.10155725
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399681.63664737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.90852684
PAW double counting = 52157.19261194 -50449.30489746
entropy T*S EENTRO = 0.00845579
eigenvalues EBANDS = -2965.55612543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.77552284 eV
energy without entropy = -389.78397863 energy(sigma->0) = -389.77834144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.4476037E+03 (-0.4778464E+02)
number of electron 674.0000008 magnetization 65.5567833
augmentation part 180.6708307 magnetization 45.5476487
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.819008 electrons x Angstroem
Tr[quadrupol] -14388.293026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.360317 eV
added-field ion interaction -488.472987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15402E+02 rms(broyden)= 0.15402E+02
rms(prec ) = 0.20788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
1.0550 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 863.81889057
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400529.23761462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56462123
PAW double counting = 56040.57144462 -54365.24202083
entropy T*S EENTRO = -0.00103320
eigenvalues EBANDS = -1993.36445946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -837.37917610 eV
energy without entropy = -837.37814289 energy(sigma->0) = -837.37883169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.3397101E+03 (-0.1194536E+02)
number of electron 674.0000008 magnetization 62.7111705
augmentation part 195.6216354 magnetization 50.4414139
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.354892 electrons x Angstroem
Tr[quadrupol] -14403.587641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162233 eV
added-field ion interaction 126.533896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92084E+01 rms(broyden)= 0.92081E+01
rms(prec ) = 0.10337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
1.3927 0.3279 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1480.02385806
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400239.08308285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25043608
PAW double counting = 58019.86901124 -56369.39255026
entropy T*S EENTRO = -0.01003758
eigenvalues EBANDS = -2534.83773914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.66910887 eV
energy without entropy = -497.65907128 energy(sigma->0) = -497.66576300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.7851813E+02 (-0.6718942E+01)
number of electron 674.0000008 magnetization 60.1442313
augmentation part 200.3383365 magnetization 49.3681786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.295135 electrons x Angstroem
Tr[quadrupol] -14379.670490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002548 eV
added-field ion interaction -13.216582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58366E+01 rms(broyden)= 0.58365E+01
rms(prec ) = 0.77784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
1.6719 0.6713 0.3695 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.43306426
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399606.91096992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74455518
PAW double counting = 60802.79345198 -59182.38401130
entropy T*S EENTRO = -0.01810071
eigenvalues EBANDS = -2923.31996088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.15097580 eV
energy without entropy = -419.13287508 energy(sigma->0) = -419.14494222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) : 0.2129580E+02 (-0.4277873E+01)
number of electron 674.0000008 magnetization 58.3409492
augmentation part 199.5758590 magnetization 44.1332595
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.823873 electrons x Angstroem
Tr[quadrupol] -14411.426753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.233286 eV
added-field ion interaction -109.606664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45334E+01 rms(broyden)= 0.45330E+01
rms(prec ) = 0.65752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
1.7961 0.6000 0.6000 0.3430 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.81224526
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400372.97976556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10831998
PAW double counting = 61264.36283710 -59636.28442128
entropy T*S EENTRO = -0.00850421
eigenvalues EBANDS = -2048.37688151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.85517462 eV
energy without entropy = -397.84667041 energy(sigma->0) = -397.85233988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.1249618E+02 (-0.2439677E+01)
number of electron 674.0000008 magnetization 56.7239343
augmentation part 199.2948230 magnetization 40.0421022
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.389872 electrons x Angstroem
Tr[quadrupol] -14426.043432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056513 eV
added-field ion interaction -74.681114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43692E+01 rms(broyden)= 0.43690E+01
rms(prec ) = 0.53884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.0753 0.6590 0.4426 0.4426 0.1243 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.91456785
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400633.15750578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.64100230
PAW double counting = 61768.13306267 -60141.64414631
entropy T*S EENTRO = -0.01774257
eigenvalues EBANDS = -1811.73923273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35899897 eV
energy without entropy = -385.34125640 energy(sigma->0) = -385.35308478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.1201207E+02 (-0.7636501E+00)
number of electron 674.0000008 magnetization 55.6607504
augmentation part 200.3943567 magnetization 39.2229021
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.588276 electrons x Angstroem
Tr[quadrupol] -14417.796835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010124 eV
added-field ion interaction -33.364654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28077E+01 rms(broyden)= 0.28069E+01
rms(prec ) = 0.35265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.0654 0.5509 0.5509 0.4539 0.4539 0.1238 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.27741668
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400430.21103164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.83899128
PAW double counting = 62508.30973798 -60890.72123119
entropy T*S EENTRO = 0.00800823
eigenvalues EBANDS = -2033.35981868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.34693175 eV
energy without entropy = -373.35493998 energy(sigma->0) = -373.34960116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) :-0.5783737E+00 (-0.3789202E+00)
number of electron 674.0000008 magnetization 54.9698217
augmentation part 200.7815148 magnetization 39.1449041
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085733 electrons x Angstroem
Tr[quadrupol] -14410.881632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -4.095042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22390E+01 rms(broyden)= 0.22389E+01
rms(prec ) = 0.27897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.0713 0.5421 0.5421 0.4947 0.4947 0.1239 0.3337 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55693802
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400262.75494487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65930714
PAW double counting = 62449.28859782 -60832.10680146
entropy T*S EENTRO = -0.00158662
eigenvalues EBANDS = -2228.07781108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.92530546 eV
energy without entropy = -373.92371884 energy(sigma->0) = -373.92477658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.7193996E+00 (-0.1417678E+00)
number of electron 674.0000008 magnetization 53.5101568
augmentation part 200.8528915 magnetization 37.5856978
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062390 electrons x Angstroem
Tr[quadrupol] -14406.531257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.049326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14127E+01 rms(broyden)= 0.14126E+01
rms(prec ) = 0.16146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
2.1003 0.7743 0.7743 0.4795 0.4795 0.4734 0.1239 0.2582 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70140693
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400175.64932799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.98256141
PAW double counting = 62441.17659957 -60824.06227816
entropy T*S EENTRO = -0.01471350
eigenvalues EBANDS = -2318.85114970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.20590585 eV
energy without entropy = -373.19119235 energy(sigma->0) = -373.20100135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.4502695E+01 (-0.1454003E+00)
number of electron 674.0000008 magnetization 51.4819040
augmentation part 201.0496184 magnetization 35.6824648
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.334277 electrons x Angstroem
Tr[quadrupol] -14399.509834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003269 eV
added-field ion interaction 10.980006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12191E+01 rms(broyden)= 0.12190E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.0846 0.9790 0.9790 0.5446 0.5446 0.3558 0.3558 0.1239 0.2549 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.62893225
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400035.38641783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.22132407
PAW double counting = 62494.76635423 -60878.21994827
entropy T*S EENTRO = -0.00754534
eigenvalues EBANDS = -2468.22229585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.70860115 eV
energy without entropy = -377.70105581 energy(sigma->0) = -377.70608604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.5301911E+01 (-0.1442052E+00)
number of electron 674.0000008 magnetization 48.3514612
augmentation part 201.0398694 magnetization 33.0286736
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.707935 electrons x Angstroem
Tr[quadrupol] -14396.040704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014662 eV
added-field ion interaction 42.263447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
1.9001 1.2547 1.2547 0.6445 0.6445 0.4285 0.4285 0.1239 0.2973 0.2755
0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.90097976
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399959.36113086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.95292872
PAW double counting = 62481.10933449 -60863.30109600
entropy T*S EENTRO = -0.01220009
eigenvalues EBANDS = -2578.81032362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01051201 eV
energy without entropy = -382.99831192 energy(sigma->0) = -383.00644531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.6595314E+01 (-0.2695928E+00)
number of electron 674.0000008 magnetization 46.4654734
augmentation part 200.6901643 magnetization 31.9685349
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.016466 electrons x Angstroem
Tr[quadrupol] -14394.414588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030226 eV
added-field ion interaction 69.780784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99711E+00 rms(broyden)= 0.99707E+00
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
1.8422 1.8422 0.6484 0.6484 0.7968 0.7968 0.3649 0.3649 0.1239 0.2695
0.2316 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.40275280
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399928.49482223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.14358305
PAW double counting = 62408.23653417 -60787.47073452
entropy T*S EENTRO = -0.00197457
eigenvalues EBANDS = -2642.93216050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.60582620 eV
energy without entropy = -389.60385163 energy(sigma->0) = -389.60516801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.2122951E+01 (-0.6707956E-01)
number of electron 674.0000008 magnetization 46.1519113
augmentation part 200.8824879 magnetization 31.7902642
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.155643 electrons x Angstroem
Tr[quadrupol] -14393.862173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039070 eV
added-field ion interaction 86.231352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99853E+00 rms(broyden)= 0.99735E+00
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
1.9052 1.9052 0.7715 0.7715 0.6486 0.6486 0.3587 0.3587 0.2717 0.1239
0.2106 0.1829 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.84447696
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399914.48613117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82764579
PAW double counting = 62405.81870384 -60784.38182982
entropy T*S EENTRO = -0.00686336
eigenvalues EBANDS = -2674.85577519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.72877735 eV
energy without entropy = -391.72191399 energy(sigma->0) = -391.72648957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.5620282E+00 (-0.1366967E-01)
number of electron 674.0000008 magnetization 43.6643520
augmentation part 200.5552425 magnetization 29.5444321
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.102732 electrons x Angstroem
Tr[quadrupol] -14394.363581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035574 eV
added-field ion interaction 85.573381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65471E+00 rms(broyden)= 0.65384E+00
rms(prec ) = 0.67875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.9806 1.9806 0.7869 0.7869 0.6793 0.6793 0.4500 0.4500 0.4106 0.1239
0.2533 0.2533 0.1920 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.19000200
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399926.50788699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.11641195
PAW double counting = 62404.77069424 -60783.48147612
entropy T*S EENTRO = -0.01006595
eigenvalues EBANDS = -2661.75542388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.16674915 eV
energy without entropy = -391.15668320 energy(sigma->0) = -391.16339383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.3979527E+01 (-0.6281047E-01)
number of electron 674.0000008 magnetization 39.8246087
augmentation part 200.6361623 magnetization 26.4851702
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.182495 electrons x Angstroem
Tr[quadrupol] -14392.465056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040907 eV
added-field ion interaction 84.706906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72700E+00 rms(broyden)= 0.72699E+00
rms(prec ) = 0.80869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.2404 2.2404 0.9867 0.9867 0.7668 0.6320 0.6320 0.3860 0.3860 0.3822
0.1239 0.2511 0.2511 0.1959 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.31819428
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399896.93780580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.04278528
PAW double counting = 62421.25395728 -60800.34498317
entropy T*S EENTRO = -0.01483523
eigenvalues EBANDS = -2690.97458393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.14627569 eV
energy without entropy = -395.13144046 energy(sigma->0) = -395.14133061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12771
total energy-change (2. order) :-0.3853817E+01 (-0.1313946E+00)
number of electron 674.0000008 magnetization 35.4318983
augmentation part 200.4761302 magnetization 23.5720979
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.157960 electrons x Angstroem
Tr[quadrupol] -14392.469241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039227 eV
added-field ion interaction 82.949331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63870E+00 rms(broyden)= 0.63851E+00
rms(prec ) = 0.71457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
2.4914 2.4914 1.1442 1.1442 0.6248 0.6248 0.7103 0.5175 0.3888 0.3888
0.1239 0.3324 0.2463 0.2463 0.1936 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.56229939
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399902.43622907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.30795591
PAW double counting = 62342.15195282 -60720.66739910
entropy T*S EENTRO = -0.01620149
eigenvalues EBANDS = -2685.41346712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.00009308 eV
energy without entropy = -398.98389158 energy(sigma->0) = -398.99469258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12944
total energy-change (2. order) :-0.4168738E+01 (-0.1461314E+00)
number of electron 674.0000008 magnetization 31.4818382
augmentation part 200.3125130 magnetization 21.2049254
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.117040 electrons x Angstroem
Tr[quadrupol] -14392.571068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036504 eV
added-field ion interaction 70.019630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53805E+00 rms(broyden)= 0.53802E+00
rms(prec ) = 0.57786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7744
3.2594 2.3699 1.2394 1.2394 0.6301 0.6301 0.6798 0.6798 0.3981 0.3981
0.3804 0.1239 0.2652 0.2450 0.2450 0.1954 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.63532101
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399916.33837465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.33260717
PAW double counting = 62243.44349484 -60620.99574561
entropy T*S EENTRO = -0.01457047
eigenvalues EBANDS = -2660.74255922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.16883134 eV
energy without entropy = -403.15426088 energy(sigma->0) = -403.16397452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) :-0.3520628E+01 (-0.9970232E-01)
number of electron 674.0000008 magnetization 26.7427549
augmentation part 200.1786661 magnetization 17.7684760
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.004194 electrons x Angstroem
Tr[quadrupol] -14392.664693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029501 eV
added-field ion interaction 53.957714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56845E+00 rms(broyden)= 0.56844E+00
rms(prec ) = 0.63953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
4.4912 2.2918 1.3263 1.3263 0.6426 0.6426 0.7138 0.7138 0.5195 0.3985
0.3985 0.1239 0.3214 0.2494 0.2494 0.1838 0.1943 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.58040868
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399926.32292766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.74037904
PAW double counting = 62174.42945994 -60551.49003645
entropy T*S EENTRO = -0.01844675
eigenvalues EBANDS = -2636.11929187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.68945949 eV
energy without entropy = -406.67101274 energy(sigma->0) = -406.68331057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12871
total energy-change (2. order) :-0.2919542E+01 (-0.1174247E+00)
number of electron 674.0000008 magnetization 23.1998103
augmentation part 200.0515581 magnetization 16.1451922
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.908185 electrons x Angstroem
Tr[quadrupol] -14395.099307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024129 eV
added-field ion interaction 78.605338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59556E+00 rms(broyden)= 0.59555E+00
rms(prec ) = 0.69022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
5.0250 2.3720 1.3917 1.3917 0.7331 0.7331 0.6515 0.6515 0.6036 0.3969
0.3969 0.3336 0.1239 0.2860 0.2450 0.2450 0.1939 0.1828 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.23340341
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399944.70082176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63252851
PAW double counting = 62100.32550398 -60477.10552376
entropy T*S EENTRO = -0.02506559
eigenvalues EBANDS = -2643.48002216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60900178 eV
energy without entropy = -409.58393619 energy(sigma->0) = -409.60064659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.1699712E+01 (-0.6020460E-01)
number of electron 674.0000008 magnetization 22.2696045
augmentation part 199.9761778 magnetization 16.8522343
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.763401 electrons x Angstroem
Tr[quadrupol] -14397.259941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017049 eV
added-field ion interaction 77.462377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58095E+00 rms(broyden)= 0.58094E+00
rms(prec ) = 0.65903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
4.9731 2.3395 1.3668 1.3668 0.7386 0.7386 0.6481 0.6481 0.6164 0.3959
0.3959 0.2338 0.3422 0.1239 0.2897 0.2459 0.2459 0.1942 0.1850 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.09752285
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399972.54828005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34538004
PAW double counting = 62022.59447342 -60399.08296916
entropy T*S EENTRO = -0.02238477
eigenvalues EBANDS = -2615.20345198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30871406 eV
energy without entropy = -411.28632929 energy(sigma->0) = -411.30125247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.4172082E+00 (-0.5056251E-02)
number of electron 674.0000008 magnetization 22.5015479
augmentation part 199.9607790 magnetization 17.5189018
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.731013 electrons x Angstroem
Tr[quadrupol] -14397.915067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015633 eV
added-field ion interaction 78.538134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55842E+00 rms(broyden)= 0.55842E+00
rms(prec ) = 0.62467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
4.9543 2.3374 1.3542 1.3542 0.6934 0.7546 0.7546 0.6460 0.6460 0.6354
0.3954 0.3954 0.3451 0.1239 0.2978 0.2454 0.2454 0.1933 0.1853 0.1853
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.17469545
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399980.67697947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99128690
PAW double counting = 62002.57475152 -60379.00824790
entropy T*S EENTRO = -0.02283065
eigenvalues EBANDS = -2608.26959368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72592224 eV
energy without entropy = -411.70309159 energy(sigma->0) = -411.71831203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.3766349E-01 (-0.7838178E-03)
number of electron 674.0000008 magnetization 22.7876675
augmentation part 199.9627185 magnetization 17.6957903
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.750531 electrons x Angstroem
Tr[quadrupol] -14397.923293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016479 eV
added-field ion interaction 82.874346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55009E+00 rms(broyden)= 0.55009E+00
rms(prec ) = 0.61160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7912
4.9393 2.3356 1.3512 1.3512 0.9910 0.7621 0.7621 0.6456 0.6456 0.6367
0.3955 0.3955 0.3441 0.1239 0.2959 0.2455 0.2455 0.1940 0.1849 0.1849
0.1879 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.51006182
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399979.31725815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93599908
PAW double counting = 62005.61545413 -60382.04568088
entropy T*S EENTRO = -0.02354780
eigenvalues EBANDS = -2613.94960952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76358574 eV
energy without entropy = -411.74003794 energy(sigma->0) = -411.75573647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.2829335E-01 (-0.2317386E-03)
number of electron 674.0000008 magnetization 23.3937215
augmentation part 199.9666887 magnetization 18.1584943
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.770881 electrons x Angstroem
Tr[quadrupol] -14397.901984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017385 eV
added-field ion interaction 87.421488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54515E+00 rms(broyden)= 0.54515E+00
rms(prec ) = 0.60471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
4.9205 2.3278 1.9072 1.3558 1.3558 0.7814 0.7814 0.6447 0.6447 0.6173
0.4009 0.4009 0.3971 0.3971 0.3385 0.1239 0.2872 0.2463 0.2463 0.1935
0.1871 0.1871 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.05629845
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399977.11081998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94834299
PAW double counting = 62008.10126379 -60384.52651386
entropy T*S EENTRO = -0.02404321
eigenvalues EBANDS = -2620.69081617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73529239 eV
energy without entropy = -411.71124918 energy(sigma->0) = -411.72727799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) : 0.3898229E-01 (-0.4162000E-03)
number of electron 674.0000008 magnetization 27.2996382
augmentation part 199.9786730 magnetization 21.7615941
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.787685 electrons x Angstroem
Tr[quadrupol] -14397.547273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018151 eV
added-field ion interaction 89.327099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56937E+00 rms(broyden)= 0.56937E+00
rms(prec ) = 0.64657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
5.0776 5.1006 2.3729 1.4129 1.4129 0.9318 0.9318 0.6323 0.6323 0.6259
0.6007 0.6007 0.3932 0.3932 0.1239 0.3235 0.3235 0.2450 0.2450 0.2456
0.1944 0.1857 0.1857 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.96114291
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399971.26561666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99008450
PAW double counting = 62011.86625002 -60388.31756888
entropy T*S EENTRO = -0.02307427
eigenvalues EBANDS = -2628.41852332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69631010 eV
energy without entropy = -411.67323584 energy(sigma->0) = -411.68861868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15793
total energy-change (2. order) : 0.4148161E+00 (-0.9410380E-02)
number of electron 674.0000008 magnetization 30.8184892
augmentation part 200.0009188 magnetization 23.2923185
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.886661 electrons x Angstroem
Tr[quadrupol] -14396.244709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022999 eV
added-field ion interaction 103.196881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58927E+00 rms(broyden)= 0.58926E+00
rms(prec ) = 0.69489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
8.0695 5.3005 2.3855 1.4397 1.4397 0.9707 0.9707 0.6364 0.6364 0.6604
0.6604 0.6295 0.3934 0.3934 0.3761 0.3689 0.1239 0.3217 0.2464 0.2464
0.2512 0.1944 0.1856 0.1856 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.82607684
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399951.96710041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54974710
PAW double counting = 62022.27135291 -60398.63827354
entropy T*S EENTRO = -0.01989504
eigenvalues EBANDS = -2661.81439750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28149404 eV
energy without entropy = -411.26159900 energy(sigma->0) = -411.27486236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15777
total energy-change (2. order) : 0.4220367E+00 (-0.7923093E-02)
number of electron 674.0000008 magnetization 28.2270348
augmentation part 199.9739531 magnetization 19.2330309
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.941774 electrons x Angstroem
Tr[quadrupol] -14395.599534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025947 eV
added-field ion interaction 109.611424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58031E+00 rms(broyden)= 0.58030E+00
rms(prec ) = 0.66358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
6.8161 5.4544 2.3788 1.4470 1.4470 0.9719 0.9719 0.6352 0.6352 0.6374
0.6374 0.6457 0.2544 0.3933 0.3933 0.3660 0.3660 0.1239 0.3200 0.2463
0.2463 0.2505 0.1944 0.1856 0.1856 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.23767217
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399949.11132327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21164310
PAW double counting = 62038.75352202 -60414.96450397
entropy T*S EENTRO = -0.01197157
eigenvalues EBANDS = -2671.48549140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85945732 eV
energy without entropy = -410.84748576 energy(sigma->0) = -410.85546680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13836
total energy-change (2. order) :-0.4378119E+00 (-0.3281904E-02)
number of electron 674.0000008 magnetization 20.4780581
augmentation part 199.9791790 magnetization 12.5042967
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.907150 electrons x Angstroem
Tr[quadrupol] -14396.088744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024074 eV
added-field ion interaction 105.581572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59007E+00 rms(broyden)= 0.59006E+00
rms(prec ) = 0.67961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
6.8520 3.3145 3.3145 2.3428 1.4997 1.4997 0.9945 0.9945 0.6364 0.6364
0.6495 0.6495 0.6674 0.4848 0.3929 0.3929 0.1239 0.3445 0.3246 0.2554
0.2462 0.2462 0.2324 0.1944 0.1856 0.1856 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1459.20969204
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399952.64651525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66005628
PAW double counting = 62017.45579613 -60393.69397119
entropy T*S EENTRO = -0.01780922
eigenvalues EBANDS = -2663.77551360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29726921 eV
energy without entropy = -411.27946000 energy(sigma->0) = -411.29133281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17346
total energy-change (2. order) :-0.1001420E+01 (-0.3234915E-01)
number of electron 674.0000008 magnetization 13.0830952
augmentation part 199.9283036 magnetization 8.9247278
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.777976 electrons x Angstroem
Tr[quadrupol] -14397.885581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017706 eV
added-field ion interaction 90.547174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70346E+00 rms(broyden)= 0.70344E+00
rms(prec ) = 0.77150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
7.4450 4.0849 4.0849 2.3526 1.4954 1.4954 1.0025 1.0025 0.6367 0.6367
0.6689 0.6689 0.6158 0.5288 0.3929 0.3929 0.3493 0.3248 0.1239 0.2622
0.2461 0.2461 0.2375 0.1944 0.1856 0.1856 0.1721 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.18166218
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399972.36672431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60629836
PAW double counting = 61950.64529711 -60326.87494803
entropy T*S EENTRO = -0.01310276
eigenvalues EBANDS = -2628.98816729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29868914 eV
energy without entropy = -412.28558638 energy(sigma->0) = -412.29432155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16777
total energy-change (2. order) :-0.6871005E+00 (-0.1834204E-01)
number of electron 674.0000008 magnetization 3.6909485
augmentation part 199.9147027 magnetization 1.7415511
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.700630 electrons x Angstroem
Tr[quadrupol] -14399.041090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014361 eV
added-field ion interaction 79.454713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57564E+00 rms(broyden)= 0.57563E+00
rms(prec ) = 0.62987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
9.8165 4.4035 4.4035 2.2997 1.4650 1.4650 0.9701 0.9701 0.6374 0.6374
0.7001 0.7001 0.6168 0.3928 0.3928 0.3889 0.3889 0.1239 0.3375 0.3375
0.3108 0.2458 0.2458 0.2526 0.1720 0.1856 0.1856 0.1943 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.09254751
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399978.57042999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90037900
PAW double counting = 61887.56656041 -60263.66111502
entropy T*S EENTRO = 0.01343457
eigenvalues EBANDS = -2611.83816175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98578968 eV
energy without entropy = -412.99922425 energy(sigma->0) = -412.99026787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17515
total energy-change (2. order) :-0.7303950E+00 (-0.3231919E-01)
number of electron 674.0000008 magnetization 7.6703166
augmentation part 199.9579111 magnetization 7.2322693
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.579075 electrons x Angstroem
Tr[quadrupol] -14400.886696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009810 eV
added-field ion interaction 63.942080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54473E+00 rms(broyden)= 0.54472E+00
rms(prec ) = 0.58895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
10.8352 3.3633 3.3633 2.1667 1.5544 1.5544 0.8380 0.8380 0.7380 0.7380
0.7271 0.6324 0.6324 0.6120 0.6120 0.4501 0.3935 0.3935 0.1239 0.3401
0.3238 0.2459 0.2459 0.2642 0.2472 0.1944 0.1856 0.1856 0.1719 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.58446472
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399989.96258452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28075386
PAW double counting = 61843.70060061 -60219.97355611
entropy T*S EENTRO = 0.00653852
eigenvalues EBANDS = -2584.86339737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71618471 eV
energy without entropy = -413.72272323 energy(sigma->0) = -413.71836421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17119
total energy-change (2. order) :-0.7847830E+00 (-0.2165049E-01)
number of electron 674.0000008 magnetization 8.9142991
augmentation part 199.9355647 magnetization 7.6967629
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.340992 electrons x Angstroem
Tr[quadrupol] -14400.653972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003402 eV
added-field ion interaction 19.339715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41950E+00 rms(broyden)= 0.41950E+00
rms(prec ) = 0.47085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
12.3342 3.4674 3.4674 2.0930 1.7069 1.7069 0.9762 0.9762 0.9298 0.9298
0.6359 0.6359 0.6176 0.6176 0.5891 0.5891 0.3932 0.3932 0.3625 0.1239
0.3259 0.2994 0.2458 0.2458 0.2534 0.2467 0.1944 0.1856 0.1856 0.1720
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.98850859
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400019.31451343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68089999
PAW double counting = 61925.44396922 -60302.23456700
entropy T*S EENTRO = 0.01047970
eigenvalues EBANDS = -2510.58674037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50096771 eV
energy without entropy = -414.51144741 energy(sigma->0) = -414.50446094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16740
total energy-change (2. order) :-0.8758480E+00 (-0.1638261E-01)
number of electron 674.0000008 magnetization 5.1808776
augmentation part 199.9413173 magnetization 3.8047339
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.203336 electrons x Angstroem
Tr[quadrupol] -14402.427921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction 7.892340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39435E+00 rms(broyden)= 0.39434E+00
rms(prec ) = 0.41522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
14.5046 3.5692 3.5692 1.9699 1.8076 1.8076 1.0151 1.0151 0.9698 0.9698
0.6368 0.6368 0.6616 0.6616 0.5050 0.5050 0.3922 0.3922 0.4247 0.3799
0.1239 0.3147 0.2998 0.2457 0.2457 0.2530 0.2431 0.1944 0.1856 0.1856
0.1719 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54332526
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400047.14267542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81602167
PAW double counting = 61961.19457552 -60338.49907019
entropy T*S EENTRO = 0.01159410
eigenvalues EBANDS = -2470.81158222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37681568 eV
energy without entropy = -415.38840978 energy(sigma->0) = -415.38068038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15761
total energy-change (2. order) :-0.7312996E+00 (-0.8631812E-02)
number of electron 674.0000008 magnetization 3.3989865
augmentation part 199.9995797 magnetization 2.6059957
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.170278 electrons x Angstroem
Tr[quadrupol] -14404.596916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000848 eV
added-field ion interaction 11.181620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38188E+00 rms(broyden)= 0.38188E+00
rms(prec ) = 0.46168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
16.0901 3.5396 3.5396 1.9540 1.9540 1.7404 1.0920 1.0920 0.9628 0.9628
0.6378 0.6378 0.6928 0.6928 0.5436 0.4997 0.4997 0.3929 0.3929 0.3888
0.1239 0.3216 0.3042 0.2629 0.2459 0.2459 0.2463 0.2119 0.1944 0.1856
0.1856 0.1719 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83296685
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400052.39520103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99558652
PAW double counting = 61960.57027330 -60338.38787349
entropy T*S EENTRO = 0.00653716
eigenvalues EBANDS = -2468.24140022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10811532 eV
energy without entropy = -416.11465248 energy(sigma->0) = -416.11029437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) : 0.4023028E-01 (-0.2635318E-02)
number of electron 674.0000008 magnetization 3.1085289
augmentation part 200.0407683 magnetization 2.6827036
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.159386 electrons x Angstroem
Tr[quadrupol] -14405.224628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 12.368569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34322E+00 rms(broyden)= 0.34322E+00
rms(prec ) = 0.42417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
17.0483 3.5459 3.5459 2.0963 2.0963 1.5605 1.1773 1.1773 0.9523 0.9523
0.7362 0.7362 0.6377 0.6377 0.5944 0.4939 0.4939 0.4410 0.3944 0.3944
0.3626 0.1239 0.3119 0.3119 0.2460 0.2460 0.2562 0.2446 0.1944 0.1856
0.1856 0.1718 0.1730 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.02002042
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400047.61815555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91036318
PAW double counting = 61969.79713513 -60347.99236363
entropy T*S EENTRO = 0.00465653
eigenvalues EBANDS = -2473.70053670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06788503 eV
energy without entropy = -416.07254156 energy(sigma->0) = -416.06943721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13437
total energy-change (2. order) :-0.1558937E+00 (-0.1980363E-02)
number of electron 674.0000008 magnetization 2.8197270
augmentation part 200.0741578 magnetization 2.4513824
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.136526 electrons x Angstroem
Tr[quadrupol] -14405.311530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000545 eV
added-field ion interaction 11.409288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28378E+00 rms(broyden)= 0.28378E+00
rms(prec ) = 0.34003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
18.5835 3.5432 3.5432 2.1638 2.1638 1.4538 1.4002 1.4002 0.9319 0.9319
0.8064 0.8064 0.6356 0.6356 0.6344 0.5752 0.5257 0.5257 0.3936 0.3936
0.4102 0.1239 0.3281 0.3281 0.2823 0.2457 0.2457 0.2526 0.2429 0.1944
0.1856 0.1856 0.1729 0.1718 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.06093779
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400037.66334169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59856930
PAW double counting = 61989.03015432 -60367.58382421
entropy T*S EENTRO = 0.00399396
eigenvalues EBANDS = -2482.18126385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22377878 eV
energy without entropy = -416.22777274 energy(sigma->0) = -416.22511010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13661
total energy-change (2. order) :-0.2263466E+00 (-0.2285596E-02)
number of electron 674.0000008 magnetization 2.1301178
augmentation part 200.1235196 magnetization 1.7853815
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.110283 electrons x Angstroem
Tr[quadrupol] -14404.994644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 9.216184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23885E+00 rms(broyden)= 0.23885E+00
rms(prec ) = 0.27685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
19.4608 3.4537 3.4537 2.2005 2.2005 1.5234 1.5234 1.3869 0.9376 0.9376
0.8212 0.8212 0.6355 0.6355 0.5506 0.5506 0.5535 0.5535 0.4979 0.3930
0.3930 0.3870 0.1239 0.3136 0.3087 0.2702 0.2462 0.2462 0.2508 0.2405
0.1944 0.1856 0.1856 0.1722 0.1725 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.86802306
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400016.56836024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16042752
PAW double counting = 61996.96363338 -60375.78764312
entropy T*S EENTRO = 0.00315735
eigenvalues EBANDS = -2500.60035888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45012534 eV
energy without entropy = -416.45328269 energy(sigma->0) = -416.45117779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.1554156E+00 (-0.8144660E-03)
number of electron 674.0000008 magnetization 1.9208991
augmentation part 200.1446399 magnetization 1.7122069
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.117593 electrons x Angstroem
Tr[quadrupol] -14404.739432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 9.476235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21635E+00 rms(broyden)= 0.21635E+00
rms(prec ) = 0.25419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
19.9058 3.3957 3.3957 2.2504 2.2504 1.6095 1.6095 1.3352 0.9213 0.9213
0.8717 0.8717 0.6363 0.6363 0.6729 0.6729 0.5518 0.4864 0.4864 0.3936
0.3936 0.4142 0.1239 0.3166 0.3166 0.2893 0.2460 0.2460 0.2515 0.2451
0.2128 0.1944 0.1856 0.1856 0.1720 0.1728 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.12802582
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -400002.80454483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90032782
PAW double counting = 61994.44743787 -60373.35815154
entropy T*S EENTRO = 0.00331377
eigenvalues EBANDS = -2514.43294545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60554095 eV
energy without entropy = -416.60885472 energy(sigma->0) = -416.60664554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.7569091E-01 (-0.4424794E-03)
number of electron 674.0000008 magnetization 2.0622418
augmentation part 200.1602047 magnetization 1.8850892
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.141348 electrons x Angstroem
Tr[quadrupol] -14404.435536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction 11.390536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20016E+00 rms(broyden)= 0.20016E+00
rms(prec ) = 0.23883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
20.4559 3.3257 3.3257 2.4424 2.4424 1.7415 1.7415 1.2431 1.0145 1.0145
0.9183 0.9183 0.7573 0.7573 0.6369 0.6369 0.5506 0.4976 0.4976 0.4593
0.3939 0.3939 0.3559 0.3194 0.3194 0.1239 0.2729 0.2457 0.2457 0.2508
0.2426 0.1944 0.1856 0.1856 0.1750 0.1721 0.1721 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.04214688
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399990.76190737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74192889
PAW double counting = 61996.48882197 -60375.47999786
entropy T*S EENTRO = 0.00279324
eigenvalues EBANDS = -2528.22601320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68123186 eV
energy without entropy = -416.68402510 energy(sigma->0) = -416.68216294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12777
total energy-change (2. order) :-0.1019388E+00 (-0.1514725E-02)
number of electron 674.0000008 magnetization 2.3764847
augmentation part 200.1935307 magnetization 2.1373242
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.202753 electrons x Angstroem
Tr[quadrupol] -14403.366965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001203 eV
added-field ion interaction 15.733921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15044E+00 rms(broyden)= 0.15044E+00
rms(prec ) = 0.17824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
20.6678 3.2756 3.2756 2.5029 2.5029 1.9714 1.9714 1.2538 1.1220 1.1220
0.9342 0.9342 0.7696 0.7696 0.6365 0.6365 0.5605 0.5605 0.5126 0.5126
0.3937 0.3937 0.4147 0.1239 0.3335 0.3287 0.3023 0.2691 0.2458 0.2458
0.2511 0.2419 0.1944 0.1856 0.1856 0.1726 0.1716 0.1716 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38491342
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399959.19804945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43648544
PAW double counting = 62007.27353606 -60386.47356478
entropy T*S EENTRO = 0.00255672
eigenvalues EBANDS = -2563.72004364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78317064 eV
energy without entropy = -416.78572735 energy(sigma->0) = -416.78402288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12010
total energy-change (2. order) :-0.1256362E+00 (-0.9267905E-03)
number of electron 674.0000008 magnetization 2.3716729
augmentation part 200.2077133 magnetization 2.0366506
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.256543 electrons x Angstroem
Tr[quadrupol] -14402.284426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001925 eV
added-field ion interaction 19.142635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11730E+00 rms(broyden)= 0.11730E+00
rms(prec ) = 0.13024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
20.9220 3.2163 3.2163 2.9688 2.1768 2.1768 2.0807 1.2704 1.1788 1.1788
0.9329 0.9329 0.7865 0.7865 0.6363 0.6363 0.5838 0.5838 0.5061 0.5061
0.3937 0.3937 0.4211 0.3696 0.3422 0.1239 0.3157 0.2979 0.2709 0.2458
0.2458 0.2516 0.2419 0.1944 0.1856 0.1856 0.1729 0.1716 0.1716 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.79290491
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399933.47299246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16039372
PAW double counting = 62008.95002161 -60388.21522733
entropy T*S EENTRO = 0.00268938
eigenvalues EBANDS = -2592.63759226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90880683 eV
energy without entropy = -416.91149621 energy(sigma->0) = -416.90970329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.1349969E+00 (-0.5085599E-03)
number of electron 674.0000008 magnetization 1.7129826
augmentation part 200.2163294 magnetization 1.3530842
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.297017 electrons x Angstroem
Tr[quadrupol] -14401.384763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002581 eV
added-field ion interaction 21.276509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95570E-01 rms(broyden)= 0.95569E-01
rms(prec ) = 0.10046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
21.4667 3.1422 3.1422 3.0972 2.4546 2.4546 1.9825 1.2916 1.2383 1.2383
0.9284 0.9284 0.8080 0.8080 0.6363 0.6363 0.6619 0.6619 0.5454 0.5024
0.5024 0.3937 0.3937 0.4399 0.3544 0.1239 0.3179 0.3179 0.2871 0.2661
0.2458 0.2458 0.2509 0.2415 0.1944 0.1856 0.1856 0.1727 0.1716 0.1716
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.92612288
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399913.85395604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91028955
PAW double counting = 62005.90544717 -60385.18627113
entropy T*S EENTRO = 0.00267054
eigenvalues EBANDS = -2614.25910230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04380374 eV
energy without entropy = -417.04647428 energy(sigma->0) = -417.04469392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.1284205E+00 (-0.3888729E-03)
number of electron 674.0000008 magnetization 0.6329804
augmentation part 200.2222891 magnetization 0.3937939
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.323318 electrons x Angstroem
Tr[quadrupol] -14400.647318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003058 eV
added-field ion interaction 20.266602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71143E-01 rms(broyden)= 0.71142E-01
rms(prec ) = 0.75765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
21.9753 3.1266 3.1266 3.0674 2.7957 2.7957 2.1263 1.3126 1.2623 1.2623
0.9258 0.9258 0.8239 0.8239 0.7910 0.7910 0.6364 0.6364 0.5053 0.5053
0.5144 0.4924 0.3937 0.3937 0.3924 0.1239 0.3412 0.3239 0.3074 0.2724
0.2458 0.2458 0.2548 0.2520 0.2415 0.1944 0.1856 0.1856 0.1728 0.1716
0.1716 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.91573912
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399900.94282031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70385310
PAW double counting = 62000.37917368 -60379.65663500
entropy T*S EENTRO = 0.00203992
eigenvalues EBANDS = -2626.08457031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17222420 eV
energy without entropy = -417.17426412 energy(sigma->0) = -417.17290417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.4765603E-01 (-0.7468982E-03)
number of electron 674.0000008 magnetization 0.8126663
augmentation part 200.2273914 magnetization 0.7836795
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.357874 electrons x Angstroem
Tr[quadrupol] -14399.709082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003747 eV
added-field ion interaction 20.297160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57688E-01 rms(broyden)= 0.57687E-01
rms(prec ) = 0.61830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
21.7819 3.1245 3.1245 3.0486 2.7991 2.7991 2.6180 1.2877 1.2877 1.2093
0.9170 0.9170 0.8574 0.8574 0.8267 0.8267 0.6364 0.6364 0.6064 0.6064
0.5007 0.5007 0.4490 0.3937 0.3937 0.3842 0.1239 0.3260 0.3260 0.3020
0.2711 0.2458 0.2458 0.2530 0.2476 0.2419 0.1944 0.1856 0.1856 0.1728
0.1716 0.1716 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.94560801
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399884.13390168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55347773
PAW double counting = 61997.95429348 -60377.25071841
entropy T*S EENTRO = 0.00182375
eigenvalues EBANDS = -2642.80145870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21988023 eV
energy without entropy = -417.22170397 energy(sigma->0) = -417.22048814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.6741993E-01 (-0.4959507E-03)
number of electron 674.0000008 magnetization 0.8741338
augmentation part 200.2244263 magnetization 0.7948176
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.371270 electrons x Angstroem
Tr[quadrupol] -14398.773382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004033 eV
added-field ion interaction 13.302862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42101E-01 rms(broyden)= 0.42100E-01
rms(prec ) = 0.46573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
21.8880 4.8102 3.1265 3.1265 2.7410 2.7410 2.5299 1.3725 1.3725 1.1659
1.1659 0.9223 0.9223 0.8022 0.8022 0.8143 0.8143 0.6364 0.6364 0.5609
0.5609 0.5028 0.5028 0.3937 0.3937 0.4160 0.1239 0.3574 0.3240 0.3240
0.2995 0.2708 0.2458 0.2458 0.2517 0.2417 0.2449 0.1944 0.1856 0.1856
0.1728 0.1716 0.1716 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.95102448
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399875.39741118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43199680
PAW double counting = 62006.62976142 -60385.96879871
entropy T*S EENTRO = 0.00160567
eigenvalues EBANDS = -2644.44647423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28730016 eV
energy without entropy = -417.28890583 energy(sigma->0) = -417.28783538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) :-0.1058169E+00 (-0.1138676E-02)
number of electron 674.0000008 magnetization 0.1126112
augmentation part 200.2159224 magnetization 0.0052420
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.356756 electrons x Angstroem
Tr[quadrupol] -14398.087177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003723 eV
added-field ion interaction 8.525140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45955E-01 rms(broyden)= 0.45953E-01
rms(prec ) = 0.52516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
22.2108 4.2227 2.9490 2.9490 2.4466 2.4466 1.4979 1.4979 1.4519 0.9248
0.9248 0.8189 0.8189 0.6666 0.5716 0.5716 0.6103 0.6103 0.4985 0.4985
0.4672 0.1023 0.3784 0.3784 0.3335 0.3005 0.3005 0.2942 0.2048 0.1656
0.1699 0.1713 0.1723 0.1874 0.1874 0.2717 0.2428 0.2428 0.2441 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.17361112
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399868.32661738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26785169
PAW double counting = 62013.72976892 -60393.09772105
entropy T*S EENTRO = 0.00143824
eigenvalues EBANDS = -2646.65244422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39311710 eV
energy without entropy = -417.39455533 energy(sigma->0) = -417.39359651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) : 0.3198183E-02 (-0.5450103E-03)
number of electron 674.0000008 magnetization -0.0406798
augmentation part 200.2012201 magnetization 0.0143053
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.290539 electrons x Angstroem
Tr[quadrupol] -14399.402062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002469 eV
added-field ion interaction 21.679352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33938E-01 rms(broyden)= 0.33936E-01
rms(prec ) = 0.42823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
22.2417 5.4277 2.9657 2.9657 2.5444 2.0365 2.0365 1.5090 1.5090 0.9217
0.9217 0.8126 0.8126 0.8484 0.5668 0.5668 0.6410 0.6410 0.5338 0.5044
0.5044 0.1037 0.3899 0.3899 0.3580 0.1656 0.1698 0.1712 0.1724 0.1867
0.1867 0.2029 0.2992 0.2992 0.3069 0.2893 0.2706 0.2423 0.2423 0.2448
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.32907721
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399881.96204166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32497651
PAW double counting = 62003.07725469 -60382.33862327
entropy T*S EENTRO = 0.00156031
eigenvalues EBANDS = -2646.33311830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38991891 eV
energy without entropy = -417.39147922 energy(sigma->0) = -417.39043902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.5741050E-01 (-0.4453598E-03)
number of electron 674.0000008 magnetization -0.1221775
augmentation part 200.1913196 magnetization -0.0506617
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.261709 electrons x Angstroem
Tr[quadrupol] -14399.635872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002004 eV
added-field ion interaction 25.774771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31271E-01 rms(broyden)= 0.31270E-01
rms(prec ) = 0.41055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
22.3524 6.2259 2.9770 2.9770 2.7585 2.1065 2.1065 1.4887 1.4887 0.9175
0.9175 0.9784 0.8151 0.8151 0.5698 0.5698 0.6412 0.6412 0.6220 0.5024
0.5024 0.4717 0.1038 0.3895 0.3895 0.3520 0.1656 0.1699 0.1712 0.1724
0.1868 0.1868 0.2034 0.2970 0.2970 0.3052 0.2849 0.2705 0.2436 0.2436
0.2444 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.42496185
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399883.85771003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26656306
PAW double counting = 62000.74086638 -60379.95557509
entropy T*S EENTRO = 0.00160146
eigenvalues EBANDS = -2648.57903263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44732941 eV
energy without entropy = -417.44893087 energy(sigma->0) = -417.44786323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.5507740E-01 (-0.3684662E-03)
number of electron 674.0000008 magnetization -0.2893751
augmentation part 200.1831052 magnetization -0.2174190
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.234591 electrons x Angstroem
Tr[quadrupol] -14399.724670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction 25.903794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24395E-01 rms(broyden)= 0.24393E-01
rms(prec ) = 0.31128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
22.6808 7.0846 2.9681 2.9681 3.0586 2.2210 2.2210 1.5094 1.5094 1.3118
0.9176 0.9176 0.8245 0.8245 0.7898 0.5784 0.5784 0.6379 0.6379 0.5097
0.5097 0.5053 0.1030 0.3990 0.3990 0.3642 0.3294 0.2955 0.2955 0.2981
0.1656 0.1700 0.1712 0.1724 0.2043 0.1869 0.1869 0.2728 0.2666 0.2438
0.2438 0.2445 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.55437949
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399887.09395113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21035259
PAW double counting = 61998.71713360 -60377.90014227
entropy T*S EENTRO = 0.00167045
eigenvalues EBANDS = -2645.50284515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50240681 eV
energy without entropy = -417.50407726 energy(sigma->0) = -417.50296363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.5252514E-01 (-0.3077668E-03)
number of electron 674.0000008 magnetization -0.2598947
augmentation part 200.1815282 magnetization -0.1677183
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.202912 electrons x Angstroem
Tr[quadrupol] -14399.778894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001205 eV
added-field ion interaction 22.405724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20469E-01 rms(broyden)= 0.20467E-01
rms(prec ) = 0.21183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
22.7478 8.2658 2.9533 2.9533 3.2100 2.2847 2.2847 1.5969 1.5969 1.3374
0.9168 0.9168 0.8199 0.8199 0.8079 0.6607 0.6607 0.5904 0.5904 0.5442
0.5442 0.4942 0.4942 0.0990 0.3898 0.3814 0.3629 0.1656 0.1700 0.1712
0.1725 0.1870 0.1870 0.2044 0.3132 0.2932 0.2932 0.2964 0.2720 0.2591
0.2438 0.2438 0.2442 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.05671422
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399892.70682679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15787728
PAW double counting = 61996.89908407 -60376.08484371
entropy T*S EENTRO = 0.00179448
eigenvalues EBANDS = -2636.38972710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55493195 eV
energy without entropy = -417.55672643 energy(sigma->0) = -417.55553011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.4399574E-01 (-0.1293592E-03)
number of electron 674.0000008 magnetization -0.1695460
augmentation part 200.1813302 magnetization -0.0927393
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.180718 electrons x Angstroem
Tr[quadrupol] -14399.793099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction 19.955042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16289E-01 rms(broyden)= 0.16288E-01
rms(prec ) = 0.16958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
16.3843 7.5549 2.8952 2.8952 2.5657 1.9972 1.9972 1.5828 1.5828 0.8547
0.8547 0.9337 0.9337 0.7226 0.5868 0.5868 0.6166 0.6166 0.5218 0.5218
0.4152 0.4069 0.3634 0.1089 0.3374 0.3138 0.1879 0.1659 0.1711 0.1711
0.1719 0.1719 0.2176 0.2890 0.2846 0.2693 0.2415 0.2440 0.2500 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.60628144
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399895.95183096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11239020
PAW double counting = 61996.28791194 -60375.48383913
entropy T*S EENTRO = 0.00175100
eigenvalues EBANDS = -2630.68258778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59892769 eV
energy without entropy = -417.60067869 energy(sigma->0) = -417.59951136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.2591888E-01 (-0.5027278E-04)
number of electron 674.0000008 magnetization 0.0121081
augmentation part 200.1833723 magnetization 0.0634535
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.166364 electrons x Angstroem
Tr[quadrupol] -14399.886671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000810 eV
added-field ion interaction 18.370119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11198E-01 rms(broyden)= 0.11198E-01
rms(prec ) = 0.11896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
16.4269 8.9753 2.9519 2.9519 2.5113 2.0804 1.9199 1.6007 1.6007 0.8177
0.8177 1.0263 0.9282 0.9282 0.5999 0.5999 0.6710 0.5649 0.5649 0.5225
0.4564 0.4250 0.0959 0.3775 0.3775 0.3249 0.3129 0.1871 0.1656 0.1708
0.1708 0.1716 0.1728 0.2181 0.2886 0.2824 0.2700 0.2480 0.2480 0.2414
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.02150409
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399899.38396919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09199965
PAW double counting = 61995.66889006 -60374.87829811
entropy T*S EENTRO = 0.00172724
eigenvalues EBANDS = -2625.65769590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62484657 eV
energy without entropy = -417.62657381 energy(sigma->0) = -417.62542232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.3696912E-01 (-0.7868426E-04)
number of electron 674.0000008 magnetization 0.0383864
augmentation part 200.1815826 magnetization 0.0458614
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.154826 electrons x Angstroem
Tr[quadrupol] -14399.893636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000701 eV
added-field ion interaction 17.096031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66467E-02 rms(broyden)= 0.66461E-02
rms(prec ) = 0.76289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
16.4223 10.2403 2.9756 2.9756 2.5141 2.1528 2.1528 1.5692 1.5692 1.3767
0.8268 0.8268 0.9032 0.9032 0.8098 0.6039 0.6039 0.5885 0.5885 0.5006
0.4801 0.4294 0.4027 0.3774 0.0960 0.3389 0.3142 0.3064 0.2104 0.1870
0.1713 0.1713 0.1656 0.1715 0.1730 0.2825 0.2708 0.2626 0.2472 0.2465
0.2422 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.74752487
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399901.32890964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05650366
PAW double counting = 61995.99910739 -60375.21102586
entropy T*S EENTRO = 0.00162488
eigenvalues EBANDS = -2622.43763659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66181569 eV
energy without entropy = -417.66344057 energy(sigma->0) = -417.66235732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.2145006E-01 (-0.2944075E-04)
number of electron 674.0000008 magnetization 0.0196195
augmentation part 200.1814909 magnetization 0.0168918
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.146263 electrons x Angstroem
Tr[quadrupol] -14399.868359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000626 eV
added-field ion interaction 15.277691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51522E-02 rms(broyden)= 0.51518E-02
rms(prec ) = 0.54928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
16.5269 10.6871 2.9862 2.9862 2.5715 2.2547 2.2547 1.5706 1.5706 1.5559
0.9832 0.9832 0.8126 0.8126 0.8108 0.5795 0.5795 0.6086 0.6086 0.5472
0.4926 0.4926 0.4294 0.0882 0.3943 0.3685 0.3322 0.3130 0.1870 0.1656
0.1711 0.1711 0.1731 0.1714 0.2118 0.2978 0.2819 0.2683 0.2634 0.2471
0.2458 0.2431 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.92925989
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399903.01056909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03488403
PAW double counting = 61995.00761298 -60374.21705723
entropy T*S EENTRO = 0.00170821
eigenvalues EBANDS = -2618.94010014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68326575 eV
energy without entropy = -417.68497396 energy(sigma->0) = -417.68383516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8892
total energy-change (2. order) :-0.3772702E-02 (-0.7138073E-05)
number of electron 674.0000008 magnetization 0.0172725
augmentation part 200.1819563 magnetization 0.0161941
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.141646 electrons x Angstroem
Tr[quadrupol] -14399.892413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction 14.372833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45415E-02 rms(broyden)= 0.45413E-02
rms(prec ) = 0.51147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
16.6784 11.0726 2.9656 2.9656 2.7237 2.2753 2.2753 1.5728 1.5728 1.5198
1.2518 0.8036 0.8036 0.8886 0.8886 0.7306 0.5938 0.5938 0.5894 0.5894
0.5033 0.5033 0.0837 0.4277 0.4093 0.3756 0.3501 0.1870 0.1712 0.1712
0.1656 0.1731 0.1714 0.2087 0.3198 0.3198 0.3008 0.2807 0.2695 0.2542
0.2471 0.2463 0.2419 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02444091
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399904.33856774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03395357
PAW double counting = 61994.15984955 -60373.36669924
entropy T*S EENTRO = 0.00171232
eigenvalues EBANDS = -2616.71272342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68703846 eV
energy without entropy = -417.68875078 energy(sigma->0) = -417.68760923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7904
total energy-change (2. order) :-0.1447578E-02 (-0.4053958E-05)
number of electron 674.0000008 magnetization 0.0154447
augmentation part 200.1821861 magnetization 0.0135840
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.138131 electrons x Angstroem
Tr[quadrupol] -14399.911583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction 14.016212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32660E-02 rms(broyden)= 0.32658E-02
rms(prec ) = 0.35945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
12.4031 4.3652 2.3893 2.3893 2.7294 2.3712 1.8780 1.4397 1.4397 0.8676
0.8676 1.0477 0.8820 0.8820 0.6686 0.5566 0.5566 0.5790 0.5199 0.5020
0.0924 0.4516 0.3875 0.3742 0.3352 0.1866 0.1654 0.1725 0.1713 0.1694
0.3170 0.3075 0.2854 0.2839 0.2688 0.2335 0.2495 0.2495 0.2408 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.66784850
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.07552823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03463293
PAW double counting = 61993.83691391 -60373.04180176
entropy T*S EENTRO = 0.00171876
eigenvalues EBANDS = -2615.62326574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68848603 eV
energy without entropy = -417.69020480 energy(sigma->0) = -417.68905896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8921
total energy-change (2. order) : 0.3523781E-02 (-0.1214224E-04)
number of electron 674.0000008 magnetization 0.0038178
augmentation part 200.1829647 magnetization 0.0053090
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.138750 electrons x Angstroem
Tr[quadrupol] -14399.984476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 14.492943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30161E-02 rms(broyden)= 0.30156E-02
rms(prec ) = 0.37110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
12.9714 5.7696 2.3515 2.3515 2.7868 2.4290 1.9825 1.3959 1.3959 1.1251
0.8871 0.8871 0.8850 0.8850 0.6814 0.6478 0.6073 0.6073 0.5328 0.4517
0.4517 0.0936 0.4280 0.3868 0.3703 0.3274 0.1863 0.1653 0.1727 0.1713
0.1690 0.3063 0.2881 0.2881 0.2682 0.2661 0.2334 0.2482 0.2482 0.2417
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.14457493
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.73957256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04614593
PAW double counting = 61994.08184337 -60373.28968868
entropy T*S EENTRO = 0.00171240
eigenvalues EBANDS = -2615.44097323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68496225 eV
energy without entropy = -417.68667465 energy(sigma->0) = -417.68553305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) :-0.2448748E-02 (-0.1778596E-05)
number of electron 674.0000008 magnetization 0.0031422
augmentation part 200.1834983 magnetization 0.0055942
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.137177 electrons x Angstroem
Tr[quadrupol] -14399.985644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 14.328614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16819E-02 rms(broyden)= 0.16816E-02
rms(prec ) = 0.17996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
14.0231 6.9370 2.3952 2.3952 2.7853 2.4477 1.9657 1.5062 1.5062 1.2703
0.8565 0.8565 1.0168 0.7923 0.7923 0.6872 0.6872 0.6110 0.5379 0.4926
0.4926 0.4850 0.0923 0.3888 0.3711 0.3639 0.3269 0.1863 0.1653 0.1691
0.1712 0.1728 0.3034 0.2887 0.2847 0.2685 0.2321 0.2575 0.2414 0.2482
0.2482 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.98025846
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.96041121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04293128
PAW double counting = 61994.27416007 -60373.48344270
entropy T*S EENTRO = 0.00172165
eigenvalues EBANDS = -2615.05362415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68741100 eV
energy without entropy = -417.68913265 energy(sigma->0) = -417.68798488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7206
total energy-change (2. order) :-0.1309627E-02 (-0.2144270E-05)
number of electron 674.0000008 magnetization 0.0129266
augmentation part 200.1837187 magnetization 0.0149169
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.136694 electrons x Angstroem
Tr[quadrupol] -14399.976599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction 14.278193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12539E-02 rms(broyden)= 0.12537E-02
rms(prec ) = 0.14827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
14.0184 7.3912 2.4624 2.4624 2.8265 2.4467 2.0736 1.6125 1.6125 1.2796
0.8856 0.8856 0.9658 0.9271 0.9271 0.6811 0.6008 0.6008 0.5250 0.5250
0.4994 0.4994 0.0810 0.4565 0.3910 0.3675 0.3675 0.3268 0.1867 0.1654
0.1722 0.1717 0.1688 0.3013 0.2842 0.2780 0.2686 0.2332 0.2570 0.2411
0.2481 0.2481 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.92984158
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399906.00140172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04182279
PAW double counting = 61994.66895781 -60373.87806940
entropy T*S EENTRO = 0.00172206
eigenvalues EBANDS = -2614.96258935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68872063 eV
energy without entropy = -417.69044269 energy(sigma->0) = -417.68929465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6846
total energy-change (2. order) :-0.7412307E-03 (-0.1161061E-05)
number of electron 674.0000008 magnetization 0.0149665
augmentation part 200.1834881 magnetization 0.0143953
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.136696 electrons x Angstroem
Tr[quadrupol] -14399.963539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction 14.278414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11383E-02 rms(broyden)= 0.11380E-02
rms(prec ) = 0.14089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
14.1283 7.7160 2.4948 2.4948 2.8445 2.3990 2.3990 1.7466 1.4405 1.4405
0.9079 0.9079 1.0436 1.0436 0.8808 0.6620 0.6620 0.6807 0.5758 0.5485
0.4707 0.4707 0.4907 0.0813 0.3887 0.3693 0.3693 0.3392 0.3201 0.1867
0.1654 0.1722 0.1717 0.1688 0.3026 0.2877 0.2779 0.2675 0.2332 0.2577
0.2411 0.2478 0.2478 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.93006271
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.96008818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04150950
PAW double counting = 61994.96873548 -60374.17612417
entropy T*S EENTRO = 0.00171248
eigenvalues EBANDS = -2615.00626528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68946186 eV
energy without entropy = -417.69117434 energy(sigma->0) = -417.69003269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5763
total energy-change (2. order) :-0.5770193E-03 (-0.7138720E-06)
number of electron 674.0000008 magnetization 0.0054772
augmentation part 200.1833366 magnetization 0.0039039
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.137026 electrons x Angstroem
Tr[quadrupol] -14399.930429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 13.904017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96089E-03 rms(broyden)= 0.96066E-03
rms(prec ) = 0.11677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9914
7.8733 3.2962 2.3367 2.3367 2.5136 2.5136 1.6199 1.4455 1.4455 1.4513
1.0546 0.9797 0.7622 0.7622 0.7250 0.7250 0.7133 0.6165 0.0829 0.5025
0.5025 0.4725 0.4725 0.3847 0.3666 0.1652 0.1689 0.1713 0.1722 0.3270
0.3356 0.3050 0.2318 0.2848 0.2767 0.2658 0.2581 0.2433 0.2454 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55566245
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.89056144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04111846
PAW double counting = 61995.00458625 -60374.20989787
entropy T*S EENTRO = 0.00171621
eigenvalues EBANDS = -2614.70365854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69003888 eV
energy without entropy = -417.69175509 energy(sigma->0) = -417.69061095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5830
total energy-change (2. order) :-0.3596907E-03 (-0.3046817E-06)
number of electron 674.0000008 magnetization 0.0057640
augmentation part 200.1834400 magnetization 0.0056444
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.137250 electrons x Angstroem
Tr[quadrupol] -14399.900210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 13.517234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49356E-03 rms(broyden)= 0.49310E-03
rms(prec ) = 0.54506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
8.5998 3.3077 2.3985 2.3985 2.5928 2.5928 1.4563 1.4563 1.6089 1.4449
1.0528 1.0528 0.7560 0.7560 0.7862 0.7256 0.7256 0.0811 0.5877 0.5213
0.5213 0.4730 0.4730 0.4395 0.3781 0.1652 0.1689 0.1715 0.1718 0.3554
0.3263 0.3263 0.3017 0.2316 0.2846 0.2771 0.2657 0.2582 0.2432 0.2455
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.16887812
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.79885309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04071321
PAW double counting = 61994.84614947 -60374.05049152
entropy T*S EENTRO = 0.00171669
eigenvalues EBANDS = -2614.40950704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69039857 eV
energy without entropy = -417.69211526 energy(sigma->0) = -417.69097080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2892432E-03 (-0.3186359E-06)
number of electron 674.0000008 magnetization 0.0065678
augmentation part 200.1834596 magnetization 0.0060343
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.136880 electrons x Angstroem
Tr[quadrupol] -14399.895105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 13.480870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64552E-03 rms(broyden)= 0.64517E-03
rms(prec ) = 0.82292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
9.0768 3.1897 2.4276 2.4276 2.6545 2.6545 1.6256 1.6256 1.4682 1.4682
1.1102 1.0441 0.9684 0.7771 0.7771 0.7173 0.7173 0.6143 0.6143 0.5157
0.5157 0.0677 0.4558 0.4558 0.3778 0.1653 0.1690 0.1716 0.1716 0.3567
0.3341 0.3263 0.3096 0.2951 0.2202 0.2783 0.2734 0.2575 0.2477 0.2477
0.2498 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.13251703
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.78162347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04031556
PAW double counting = 61994.89809035 -60374.10284031
entropy T*S EENTRO = 0.00170907
eigenvalues EBANDS = -2614.38985163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69068781 eV
energy without entropy = -417.69239688 energy(sigma->0) = -417.69125750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4370
total energy-change (2. order) :-0.1843438E-03 (-0.2092266E-06)
number of electron 674.0000008 magnetization 0.0028569
augmentation part 200.1834460 magnetization 0.0018281
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.136767 electrons x Angstroem
Tr[quadrupol] -14399.889060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction 13.469725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81317E-03 rms(broyden)= 0.81290E-03
rms(prec ) = 0.11150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
9.8225 3.4302 2.3613 2.3613 2.6904 2.6904 1.7078 1.7078 1.5418 1.5418
1.2115 1.0581 0.9979 0.7730 0.7730 0.6953 0.6953 0.7014 0.6378 0.5586
0.5586 0.0639 0.4873 0.4346 0.4346 0.3768 0.3540 0.1653 0.1690 0.1716
0.1716 0.1947 0.3266 0.3266 0.3026 0.2789 0.2789 0.2669 0.2578 0.2424
0.2424 0.2469 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.12137237
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.74902980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04028012
PAW double counting = 61994.93540859 -60374.14034858
entropy T*S EENTRO = 0.00171016
eigenvalues EBANDS = -2614.41126061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69087216 eV
energy without entropy = -417.69258231 energy(sigma->0) = -417.69144221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) :-0.1590570E-03 (-0.2914600E-06)
number of electron 674.0000008 magnetization 0.0011427
augmentation part 200.1835574 magnetization 0.0007460
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.139421 electrons x Angstroem
Tr[quadrupol] -14399.573824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 7.491440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18020E-02 rms(broyden)= 0.18017E-02
rms(prec ) = 0.26294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
9.8346 3.4140 3.4140 2.3459 2.3459 2.6895 2.0498 1.5956 1.5070 1.5070
1.1974 1.1974 0.9789 0.7546 0.7546 0.7775 0.7297 0.7297 0.0353 0.6113
0.6004 0.4970 0.4970 0.4589 0.4589 0.4143 0.3773 0.3539 0.1653 0.1690
0.1716 0.1716 0.1883 0.3243 0.3129 0.3019 0.2811 0.2811 0.2671 0.2405
0.2405 0.2478 0.2436 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14306609
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.73072183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04018502
PAW double counting = 61994.93337206 -60374.13863877
entropy T*S EENTRO = 0.00171760
eigenvalues EBANDS = -2608.45100698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69103121 eV
energy without entropy = -417.69274881 energy(sigma->0) = -417.69160375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.4479432E-04 (-0.5839064E-07)
number of electron 674.0000008 magnetization 0.0003793
augmentation part 200.1835350 magnetization 0.0003010
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.139304 electrons x Angstroem
Tr[quadrupol] -14399.424301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction 4.575735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10015E-02 rms(broyden)= 0.10013E-02
rms(prec ) = 0.14846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
11.6352 7.2232 3.1538 2.6809 1.9582 1.6543 1.4570 1.4570 0.8336 0.8336
1.1898 1.1898 1.1310 0.7579 0.7579 0.7283 0.0278 0.6260 0.5890 0.5890
0.4939 0.4939 0.4098 0.3797 0.3797 0.1648 0.1926 0.1727 0.1698 0.3510
0.3214 0.3112 0.3112 0.2807 0.2753 0.2423 0.2423 0.2427 0.2472 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22736252
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.68435181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04016395
PAW double counting = 61994.91856255 -60374.12394557
entropy T*S EENTRO = 0.00171714
eigenvalues EBANDS = -2605.58158038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69107601 eV
energy without entropy = -417.69279315 energy(sigma->0) = -417.69164839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.2064419E-04 (-0.6843313E-07)
number of electron 674.0000008 magnetization 0.0005406
augmentation part 200.1835043 magnetization 0.0005853
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.138567 electrons x Angstroem
Tr[quadrupol] -14399.359999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction 3.311225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23922E-03 rms(broyden)= 0.23808E-03
rms(prec ) = 0.31534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
11.6232 7.1187 3.3199 2.6617 1.9604 1.7781 1.7781 1.5461 0.8714 0.8714
1.1441 1.1441 1.1624 0.0129 0.7451 0.7451 0.7289 0.6680 0.6281 0.5610
0.5610 0.4983 0.4983 0.3847 0.1648 0.1871 0.1726 0.1699 0.3662 0.3579
0.3257 0.3118 0.3118 0.2248 0.2360 0.2432 0.2473 0.2560 0.2740 0.2740
0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96285783
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.65288258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04012659
PAW double counting = 61994.89329923 -60374.09870217
entropy T*S EENTRO = 0.00171348
eigenvalues EBANDS = -2604.34850462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69109665 eV
energy without entropy = -417.69281013 energy(sigma->0) = -417.69166781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) :-0.2198637E-04 (-0.8035695E-07)
number of electron 674.0000008 magnetization -0.0001841
augmentation part 200.1834642 magnetization -0.0002611
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.137756 electrons x Angstroem
Tr[quadrupol] -14399.339843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000555 eV
added-field ion interaction 2.880837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88755E-03 rms(broyden)= 0.88727E-03
rms(prec ) = 0.13098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
12.1069 7.1331 3.3242 2.6747 1.9101 1.9101 1.9607 1.4131 0.8854 0.8854
1.1746 1.1379 1.1379 0.8412 0.0100 0.7281 0.7060 0.7060 0.6284 0.5701
0.5701 0.5057 0.5057 0.4274 0.3875 0.1648 0.1840 0.1726 0.1699 0.3673
0.3583 0.3155 0.3155 0.3096 0.2126 0.2830 0.2699 0.2699 0.2558 0.2429
0.2434 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53247686
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.66557384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04016674
PAW double counting = 61994.87594421 -60374.08162123
entropy T*S EENTRO = 0.00171137
eigenvalues EBANDS = -2603.90521835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69111864 eV
energy without entropy = -417.69283001 energy(sigma->0) = -417.69168910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2902
total energy-change (2. order) :-0.1238454E-04 (-0.2481906E-07)
number of electron 674.0000008 magnetization 0.0005210
augmentation part 200.1834550 magnetization 0.0005655
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.137238 electrons x Angstroem
Tr[quadrupol] -14399.320930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 2.460538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11020E-02 rms(broyden)= 0.11018E-02
rms(prec ) = 0.16290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
12.0950 7.1774 3.3245 2.6705 1.9971 1.9971 1.9556 0.8874 0.8874 1.3207
1.1604 1.1604 1.1764 0.9296 0.7207 0.7207 0.0097 0.7011 0.6444 0.6444
0.6294 0.5854 0.5041 0.4675 0.3797 0.3763 0.1648 0.1849 0.1728 0.1699
0.3580 0.2055 0.2170 0.3260 0.3116 0.3116 0.2738 0.2738 0.2833 0.2616
0.2431 0.2442 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11218213
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.69354874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04021322
PAW double counting = 61994.84923926 -60374.05498586
entropy T*S EENTRO = 0.00171057
eigenvalues EBANDS = -2603.45693719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69113102 eV
energy without entropy = -417.69284159 energy(sigma->0) = -417.69170121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2162
total energy-change (2. order) :-0.3067478E-05 (-0.1221260E-08)
number of electron 674.0000008 magnetization 0.0005210
augmentation part 200.1834550 magnetization 0.0005655
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.137015 electrons x Angstroem
Tr[quadrupol] -14399.322396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 2.456545 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10819061
Ewald energy TEWEN = 350057.56036228
-Hartree energ DENC = -399905.71984067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04029057
PAW double counting = 61994.84488983 -60374.05067773
entropy T*S EENTRO = 0.00171182
eigenvalues EBANDS = -2603.42669413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69113409 eV
energy without entropy = -417.69284591 energy(sigma->0) = -417.69170470
--------------------------------------------------------------------------------------------------------
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 -73.9686 2 -73.9656 3 -73.9705 4 -73.9620 5 -73.9683
6 -73.9471 7 -73.9653 8 -73.9680 9 -73.9463 10 -73.9630
11 -73.9628 12 -73.9628 13 -73.9481 14 -73.9593 15 -73.9639
16 -73.9512 17 -74.4742 18 -74.4693 19 -74.4774 20 -74.4623
21 -74.4710 22 -74.4645 23 -74.4694 24 -74.4438 25 -74.4762
26 -74.4802 27 -74.4628 28 -74.4481 29 -74.4894 30 -74.4796
31 -74.4433 32 -74.4835 33 -74.4530 34 -74.4377 35 -74.4707
36 -74.4523 37 -74.4463 38 -74.4537 39 -74.4545 40 -74.4477
41 -74.4543 42 -74.4644 43 -74.4629 44 -74.4555 45 -74.4546
46 -74.4593 47 -74.4567 48 -74.4460 49 -74.0110 50 -73.9205
51 -74.2221 52 -73.9301 53 -73.9363 54 -73.9524 55 -73.9306
56 -73.9646 57 -73.9235 58 -73.9306 59 -73.9468 60 -73.9589
61 -73.9624 62 -73.9455 63 -73.9698 64 -73.9600 65 -41.2247
66 -41.0754 67 -40.0448 68 -40.6940 69 -77.8123 70 -77.1911
71 -76.0548 72 -76.0580 73 -94.3348
E-fermi : -0.2899 XC(G=0): -5.1687 alpha+bet : -5.3802
Fermi energy: -0.2898913728
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0589 1.00000
2 -22.3423 1.00000
3 -21.5750 1.00000
4 -20.5481 1.00000
5 -10.1940 1.00000
6 -9.9251 1.00000
7 -9.9018 1.00000
8 -9.5490 1.00000
9 -8.5511 1.00000
10 -8.0715 1.00000
11 -8.0670 1.00000
12 -8.0641 1.00000
13 -8.0611 1.00000
14 -8.0561 1.00000
15 -8.0545 1.00000
16 -7.5351 1.00000
17 -7.4122 1.00000
18 -7.3715 1.00000
19 -7.1397 1.00000
20 -7.1314 1.00000
21 -7.1285 1.00000
22 -7.0243 1.00000
23 -6.9898 1.00000
24 -6.9871 1.00000
25 -6.9855 1.00000
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27 -6.9783 1.00000
28 -6.9761 1.00000
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32 -6.5270 1.00000
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35 -6.2434 1.00000
36 -6.2319 1.00000
37 -6.2304 1.00000
38 -6.2257 1.00000
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40 -6.2208 1.00000
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44 -6.2132 1.00000
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48 -6.2077 1.00000
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53 -6.1271 1.00000
54 -6.1224 1.00000
55 -6.0726 1.00000
56 -6.0666 1.00000
57 -6.0598 1.00000
58 -6.0580 1.00000
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60 -6.0504 1.00000
61 -5.9220 1.00000
62 -5.8699 1.00000
63 -5.8661 1.00000
64 -5.8652 1.00000
65 -5.8591 1.00000
66 -5.8540 1.00000
67 -5.7751 1.00000
68 -5.7414 1.00000
69 -5.7380 1.00000
70 -5.7364 1.00000
71 -5.7335 1.00000
72 -5.7326 1.00000
73 -5.6846 1.00000
74 -5.3951 1.00000
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76 -5.3872 1.00000
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78 -5.3845 1.00000
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80 -5.3208 1.00000
81 -5.3037 1.00000
82 -5.2995 1.00000
83 -5.2456 1.00000
84 -5.2324 1.00000
85 -5.2305 1.00000
86 -5.2295 1.00000
87 -5.2269 1.00000
88 -5.2046 1.00000
89 -5.1946 1.00000
90 -5.1942 1.00000
91 -5.1911 1.00000
92 -5.1880 1.00000
93 -5.1823 1.00000
94 -5.1788 1.00000
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96 -4.8028 1.00000
97 -4.7878 1.00000
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99 -4.7797 1.00000
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107 -4.7179 1.00000
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118 -4.5728 1.00000
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122 -4.2967 1.00000
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201 -3.1127 1.00000
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204 -3.0858 1.00000
205 -3.0844 1.00000
206 -3.0625 1.00000
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208 -3.0067 1.00000
209 -3.0046 1.00000
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211 -2.9818 1.00000
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215 -2.9483 1.00000
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244 -2.2279 1.00000
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259 -1.8445 1.00000
260 -1.8411 1.00000
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265 -1.8045 1.00000
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270 -1.6484 1.00000
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272 -1.6314 1.00000
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275 -1.5784 1.00000
276 -1.5710 1.00000
277 -1.5612 1.00000
278 -1.5569 1.00000
279 -1.5454 1.00000
280 -1.5277 1.00000
281 -1.5136 1.00000
282 -1.5064 1.00000
283 -1.5031 1.00000
284 -1.4991 1.00000
285 -1.4968 1.00000
286 -1.4893 1.00000
287 -1.4832 1.00000
288 -1.3692 1.00000
289 -1.3658 1.00000
290 -1.3547 1.00000
291 -1.3505 1.00000
292 -1.3473 1.00000
293 -1.3447 1.00000
294 -1.3257 1.00000
295 -1.2496 1.00000
296 -1.2446 1.00000
297 -1.2345 1.00000
298 -1.0610 1.00000
299 -1.0571 1.00000
300 -1.0280 1.00000
301 -0.8564 1.00000
302 -0.8474 1.00000
303 -0.8292 1.00000
304 -0.8239 1.00000
305 -0.8202 1.00000
306 -0.8174 1.00000
307 -0.7722 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.65767
E6 (eV) : -19.8996
E8 (eV) : -17.7581
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385700.73547384920.78321************ -242.81002 269.78468 158.16508
Hartree395843.07475395231.15876************ -108.73822 186.38342 182.68832
E(xc) -2991.09770 -2991.74778 -3010.73730 -0.53912 0.30969 -0.18218
Local ************************799548.22260 324.36926 -450.28699 -349.33027
n-local 309.70336 308.84721 245.68174 -0.46002 0.27406 -0.73499
augment 3336.22195 3336.90187 3450.33651 1.23106 -0.72814 0.42581
Kinetic 9853.46910 9859.39087 10175.50906 27.20230 -6.20735 9.54432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63130 -39.56557 -26.57367 0.00285 -0.01738 -0.03525
-------------------------------------------------------------------------------------
Total -64.12084 -64.88050 3.92774 0.25808 -0.48802 0.54085
in kB -33.21825 -33.61180 2.03479 0.13370 -0.25282 0.28019
external pressure = -21.60 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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.739E+00 0.250E+00 0.287E+04 0.743E+00 -.236E+00 -.287E+04 -.661E-02 -.928E-02 -.110E+01 -.690E-03 -.578E-03 -.227E-01
-.129E+00 -.743E+00 0.287E+04 0.129E+00 0.748E+00 -.287E+04 -.459E-03 -.772E-02 -.110E+01 0.236E-03 -.902E-03 -.231E-01
-.458E+00 -.348E+00 0.287E+04 0.453E+00 0.355E+00 -.287E+04 0.760E-02 -.278E-02 -.111E+01 -.230E-03 -.122E-02 -.224E-01
-.374E+00 -.104E+01 0.287E+04 0.367E+00 0.105E+01 -.287E+04 0.702E-02 -.209E-02 -.117E+01 -.663E-03 -.112E-02 -.228E-01
-.671E+00 0.238E+00 0.286E+04 0.667E+00 -.258E+00 -.286E+04 -.130E-02 0.175E-01 -.112E+01 -.835E-03 0.463E-03 -.231E-01
-.152E+01 -.653E+00 0.287E+04 0.145E+01 0.619E+00 -.287E+04 0.578E-01 0.284E-01 -.115E+01 -.152E-02 0.315E-03 -.226E-01
-.112E+01 0.980E-01 0.287E+04 0.112E+01 -.108E+00 -.287E+04 0.258E-02 0.718E-02 -.116E+01 -.104E-02 0.313E-04 -.221E-01
-.675E-02 -.543E+00 0.286E+04 -.100E-01 0.557E+00 -.286E+04 0.104E-01 -.154E-01 -.113E+01 -.240E-04 0.263E-03 -.236E-01
0.435E-01 0.217E+00 0.287E+04 -.524E-01 -.175E+00 -.287E+04 0.790E-02 -.270E-01 -.115E+01 -.379E-03 0.534E-04 -.220E-01
0.520E+00 0.102E+01 0.287E+04 -.512E+00 -.977E+00 -.287E+04 -.120E-01 -.320E-01 -.113E+01 0.550E-03 0.424E-03 -.227E-01
0.345E+00 0.205E+00 0.287E+04 -.341E+00 -.199E+00 -.287E+04 -.420E-02 -.364E-02 -.116E+01 0.808E-03 0.414E-03 -.225E-01
0.623E+00 0.279E+00 0.287E+04 -.646E+00 -.254E+00 -.287E+04 0.248E-01 -.164E-01 -.115E+01 0.370E-03 -.208E-03 -.224E-01
0.279E+00 0.101E+00 0.287E+04 -.239E+00 -.133E+00 -.287E+04 -.269E-01 0.268E-01 -.115E+01 0.117E-03 0.599E-03 -.220E-01
0.622E+00 0.330E+00 0.287E+04 -.620E+00 -.350E+00 -.287E+04 0.511E-02 0.195E-01 -.113E+01 0.956E-03 0.169E-03 -.224E-01
0.117E+01 0.108E+00 0.287E+04 -.113E+01 -.117E+00 -.286E+04 -.290E-01 0.359E-02 -.113E+01 0.142E-02 0.578E-03 -.230E-01
0.113E+01 0.587E+00 0.287E+04 -.113E+01 -.584E+00 -.286E+04 0.214E-02 -.367E-02 -.106E+01 0.920E-03 0.719E-03 -.234E-01
0.592E+00 -.439E+00 0.105E+04 -.595E+00 0.421E+00 -.105E+04 -.156E-02 0.698E-03 -.275E+00 0.429E-03 0.378E-03 -.752E-01
-.189E+01 -.400E+00 0.105E+04 0.192E+01 0.406E+00 -.105E+04 -.149E-01 0.189E-02 -.268E+00 -.161E-02 -.474E-04 -.755E-01
-.203E+01 -.172E+01 0.105E+04 0.203E+01 0.173E+01 -.105E+04 0.201E-03 -.113E-01 -.249E+00 -.383E-03 -.155E-02 -.754E-01
0.287E+01 0.498E+00 0.105E+04 -.286E+01 -.512E+00 -.105E+04 0.290E-01 -.175E-01 -.184E+00 0.116E-03 0.109E-02 -.757E-01
0.329E+00 0.190E+01 0.105E+04 -.355E+00 -.189E+01 -.105E+04 0.976E-02 -.180E-01 -.267E+00 0.157E-02 -.931E-04 -.754E-01
0.355E+01 0.256E+01 0.105E+04 -.354E+01 -.253E+01 -.105E+04 -.282E-01 0.713E-02 -.225E+00 0.122E-02 0.542E-03 -.759E-01
0.643E-01 -.638E+00 0.105E+04 -.433E-01 0.676E+00 -.105E+04 -.626E-02 -.356E-01 -.263E+00 -.324E-03 -.116E-02 -.756E-01
-.909E+00 0.202E+00 0.105E+04 0.100E+01 -.150E+00 -.105E+04 -.356E-01 -.244E-01 -.303E+00 -.157E-02 0.504E-03 -.758E-01
-.315E+01 -.883E+00 0.106E+04 0.314E+01 0.903E+00 -.106E+04 0.162E-01 -.510E-02 -.270E+00 0.274E-03 -.423E-03 -.757E-01
-.816E+00 -.382E+01 0.106E+04 0.821E+00 0.379E+01 -.106E+04 0.769E-02 0.266E-01 -.299E+00 -.332E-03 -.110E-02 -.755E-01
0.222E+01 -.460E+00 0.106E+04 -.224E+01 0.445E+00 -.106E+04 -.173E-01 -.661E-02 -.177E+00 0.122E-02 0.682E-03 -.757E-01
0.209E+01 -.119E+01 0.106E+04 -.210E+01 0.114E+01 -.106E+04 0.149E-01 -.909E-03 -.258E+00 0.284E-03 0.654E-03 -.752E-01
-.311E+01 0.230E+01 0.106E+04 0.310E+01 -.229E+01 -.106E+04 0.295E-01 -.323E-01 -.320E+00 -.132E-02 0.189E-03 -.755E-01
-.332E+00 0.127E+01 0.105E+04 0.320E+00 -.125E+01 -.105E+04 0.246E-01 -.661E-02 -.280E+00 0.589E-03 0.578E-03 -.751E-01
0.498E+00 0.322E+01 0.106E+04 -.565E+00 -.320E+01 -.106E+04 0.233E-01 -.446E-02 -.267E+00 0.167E-02 0.248E-03 -.756E-01
-.173E+00 -.158E+01 0.106E+04 0.187E+00 0.160E+01 -.106E+04 -.128E-01 -.772E-02 -.270E+00 -.183E-02 -.518E-03 -.753E-01
0.375E+01 0.131E+02 -.758E+03 -.396E+01 -.130E+02 0.758E+03 0.187E+00 -.100E+00 0.990E-01 0.168E-02 0.392E-03 -.755E-01
0.116E+02 -.109E+02 -.767E+03 -.116E+02 0.108E+02 0.767E+03 0.617E-02 0.136E+00 0.202E+00 0.592E-03 0.123E-02 -.756E-01
0.151E+02 0.855E+01 -.792E+03 -.148E+02 -.838E+01 0.793E+03 -.283E+00 -.161E+00 -.764E-02 -.478E-04 0.806E-03 -.751E-01
0.560E+01 -.483E+01 -.779E+03 -.558E+01 0.483E+01 0.778E+03 -.152E-01 0.465E-02 0.412E+00 -.474E-03 0.694E-03 -.757E-01
-.165E+01 0.140E+02 -.775E+03 0.169E+01 -.140E+02 0.775E+03 -.400E-01 -.202E-01 0.480E+00 0.141E-02 0.153E-03 -.759E-01
-.890E+00 -.789E+00 -.786E+03 0.910E+00 0.792E+00 0.786E+03 -.147E-01 0.417E-02 0.442E+00 0.393E-03 -.444E-03 -.755E-01
0.401E+01 0.106E+02 -.780E+03 -.402E+01 -.106E+02 0.779E+03 0.455E-02 0.121E-01 0.409E+00 0.116E-02 -.467E-03 -.752E-01
0.516E+01 -.513E+01 -.777E+03 -.512E+01 0.513E+01 0.777E+03 -.424E-01 0.886E-03 0.507E+00 0.547E-03 0.655E-03 -.761E-01
-.112E+02 -.747E+01 -.774E+03 0.112E+02 0.746E+01 0.774E+03 0.522E-02 0.105E-01 0.414E+00 -.672E-03 -.488E-03 -.759E-01
-.131E+02 0.935E+01 -.751E+03 0.131E+02 -.943E+01 0.751E+03 -.161E-02 0.813E-01 0.499E+00 0.210E-03 0.330E-05 -.763E-01
-.605E+01 -.124E+02 -.742E+03 0.604E+01 0.124E+02 0.742E+03 0.752E-02 -.220E-01 0.379E+00 0.559E-03 -.182E-03 -.760E-01
-.409E+01 0.395E+01 -.777E+03 0.413E+01 -.400E+01 0.776E+03 -.418E-01 0.493E-01 0.503E+00 -.184E-02 0.419E-03 -.761E-01
-.556E+01 -.898E+01 -.779E+03 0.556E+01 0.898E+01 0.779E+03 0.438E-03 0.605E-02 0.443E+00 -.933E-04 -.166E-02 -.756E-01
0.143E+01 0.113E+01 -.783E+03 -.146E+01 -.109E+01 0.783E+03 0.263E-01 -.375E-01 0.476E+00 -.139E-02 -.583E-03 -.757E-01
0.123E+01 -.137E+02 -.767E+03 -.129E+01 0.137E+02 0.766E+03 0.611E-01 -.332E-01 0.541E+00 -.852E-03 -.490E-03 -.763E-01
-.378E+01 0.436E+01 -.787E+03 0.377E+01 -.437E+01 0.787E+03 0.350E-02 0.817E-02 0.365E+00 -.119E-02 -.687E-04 -.761E-01
-.332E+02 0.233E+02 -.241E+04 0.336E+02 -.235E+02 0.241E+04 -.399E+00 0.135E+00 0.128E+01 0.640E-03 0.598E-04 -.247E-01
0.802E+01 0.764E+02 -.257E+04 -.788E+01 -.768E+02 0.257E+04 -.147E+00 0.359E+00 0.989E+00 0.117E-02 0.741E-04 -.229E-01
0.612E+02 0.289E+02 -.245E+04 -.615E+02 -.292E+02 0.245E+04 0.279E+00 0.221E+00 0.214E+01 0.916E-03 0.616E-03 -.205E-01
-.302E+02 0.550E+02 -.259E+04 0.302E+02 -.551E+02 0.259E+04 -.815E-02 0.549E-01 0.660E+00 -.113E-04 0.106E-03 -.233E-01
0.107E+02 -.830E+02 -.252E+04 -.106E+02 0.834E+02 0.252E+04 -.160E+00 -.453E+00 0.838E+00 0.195E-03 -.110E-03 -.241E-01
0.491E+01 -.213E+02 -.263E+04 -.493E+01 0.213E+02 0.263E+04 0.186E-01 -.598E-03 0.912E+00 -.526E-03 0.119E-03 -.233E-01
0.433E+02 -.473E+02 -.258E+04 -.435E+02 0.476E+02 0.258E+04 0.146E+00 -.253E+00 0.720E+00 0.258E-03 0.704E-03 -.234E-01
0.216E+01 0.109E+02 -.263E+04 -.216E+01 -.109E+02 0.263E+04 -.240E-02 0.322E-01 0.945E+00 0.506E-03 0.257E-03 -.230E-01
0.297E+02 0.387E+02 -.261E+04 -.299E+02 -.390E+02 0.261E+04 0.161E+00 0.326E+00 0.115E+01 0.211E-03 -.175E-03 -.219E-01
0.326E+02 0.809E+01 -.260E+04 -.330E+02 -.809E+01 0.260E+04 0.348E+00 -.392E-02 0.107E+01 -.606E-03 0.546E-03 -.225E-01
-.815E+01 0.175E+02 -.263E+04 0.814E+01 -.175E+02 0.263E+04 -.205E-02 0.334E-02 0.957E+00 -.138E-02 -.832E-04 -.227E-01
-.546E+02 0.109E+02 -.257E+04 0.547E+02 -.109E+02 0.257E+04 -.130E+00 0.379E-04 0.776E+00 -.958E-03 0.790E-04 -.235E-01
-.582E+01 0.319E+00 -.263E+04 0.583E+01 -.358E+00 0.263E+04 -.925E-02 0.427E-01 0.973E+00 0.409E-03 -.658E-03 -.225E-01
-.432E+02 -.589E+02 -.256E+04 0.433E+02 0.589E+02 0.256E+04 -.501E-01 -.339E-03 0.476E+00 -.497E-04 -.703E-03 -.234E-01
-.112E+01 -.325E+02 -.262E+04 0.116E+01 0.325E+02 0.262E+04 -.391E-01 0.714E-02 0.944E+00 -.394E-03 -.884E-03 -.228E-01
-.122E+02 -.221E+02 -.262E+04 0.121E+02 0.221E+02 0.262E+04 0.278E-01 0.963E-03 0.969E+00 -.417E-03 0.605E-04 -.230E-01
-.511E+02 0.863E+02 -.273E+03 0.555E+02 -.934E+02 0.272E+03 -.430E+01 0.688E+01 0.169E+01 0.759E-04 -.125E-03 0.205E-02
-.474E+02 -.705E+02 -.255E+03 0.514E+02 0.769E+02 0.251E+03 -.378E+01 -.613E+01 0.386E+01 0.693E-04 0.598E-04 0.194E-02
-.398E+02 0.312E+01 -.313E+03 0.472E+02 -.312E+01 0.315E+03 -.737E+01 -.748E-02 -.153E+01 0.298E-03 -.225E-04 0.210E-02
0.479E+02 -.829E+02 -.321E+03 -.511E+02 0.907E+02 0.322E+03 0.311E+01 -.764E+01 -.112E+01 -.179E-03 0.358E-03 0.214E-02
0.396E+01 0.313E+02 -.170E+04 -.369E+02 -.282E+02 0.172E+04 0.325E+02 -.326E+01 -.228E+02 0.322E-03 -.156E-03 0.129E-01
0.144E+03 0.563E+02 -.187E+04 -.165E+03 -.930E+02 0.187E+04 0.211E+02 0.366E+02 0.180E+01 -.265E-03 -.232E-03 0.134E-01
-.322E+03 0.349E+02 -.145E+04 0.373E+03 -.374E+02 0.144E+04 -.497E+02 0.291E+01 0.678E+01 0.557E-03 -.180E-03 0.132E-01
0.144E+03 -.241E+03 -.144E+04 -.168E+03 0.282E+03 0.146E+04 0.243E+02 -.404E+02 -.146E+02 -.332E-03 0.452E-03 0.134E-01
0.965E+02 0.178E+03 -.148E+04 -.101E+03 -.187E+03 0.148E+04 0.361E+01 0.839E+01 -.139E+01 0.458E-04 -.224E-03 0.133E-01
-----------------------------------------------------------------------------------------------
-.193E+02 0.240E+01 0.306E+02 0.000E+00 -.313E-12 0.341E-11 0.193E+02 -.240E+01 -.276E+02 0.559E-03 -.103E-03 -.308E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07165 6.39517 29.05018 -0.004104 0.003833 -0.133196
9.68634 8.79467 29.04891 0.000238 -0.003625 -0.130629
8.30105 6.39539 29.04964 0.002778 0.003223 -0.136013
6.91453 8.79586 29.04702 -0.000890 0.001975 -0.154090
12.45811 3.99418 0.00150 -0.006704 -0.002552 -0.126590
11.07216 1.59456 29.04976 -0.015273 -0.004506 -0.154084
9.68672 3.99400 29.04849 -0.001649 -0.002437 -0.153624
2.75738 1.59474 0.00242 -0.006424 -0.001332 -0.128690
15.22901 8.79607 29.04703 -0.001350 0.015798 -0.147733
13.84305 6.39486 29.05098 -0.002944 0.010706 -0.129406
12.45780 8.79500 29.04831 0.000145 0.002665 -0.150103
5.52826 6.39530 29.04906 0.002347 0.007864 -0.131542
8.30092 1.59323 29.04921 0.012711 -0.004385 -0.153824
6.91451 3.99372 29.04892 0.007769 -0.000754 -0.127313
5.52829 1.59339 0.00070 0.006678 -0.004787 -0.129792
4.14203 3.99381 0.00137 -0.000631 0.000748 -0.144989
12.45809 7.19344 2.27483 -0.004398 -0.016509 0.121638
11.07350 4.79404 2.27537 0.009560 0.007746 0.113424
9.68714 7.19396 2.27631 0.001245 -0.004528 0.147625
13.84607 4.79284 2.28219 0.034926 -0.029573 0.202675
11.07202 9.59416 2.27536 -0.014052 -0.003974 0.118734
4.14406 2.39568 2.28493 -0.017432 0.034367 0.183014
8.30231 9.59551 2.27410 0.014398 0.000506 0.110406
12.46393 2.39621 2.28181 0.057519 0.028593 0.159745
8.30126 4.79343 2.27131 0.008241 0.014510 0.105298
6.91539 7.19514 2.27111 0.011941 0.000931 0.110617
5.52844 4.79335 2.27540 -0.040248 -0.020828 0.172155
15.22964 7.19301 2.27216 0.000496 -0.049174 0.135445
9.68820 2.39363 2.27466 0.015684 -0.019963 0.112454
13.84411 9.59563 2.27415 0.013609 0.010666 0.111051
6.91256 2.39428 2.27509 -0.042196 0.013747 0.129051
16.61699 9.59736 2.27168 -0.000639 0.011029 0.104518
5.51957 3.19340 4.54759 -0.014935 -0.002898 -0.010156
4.14522 5.58613 4.54857 0.000903 0.003319 -0.001394
2.77211 3.19738 4.57056 0.009629 0.009266 0.016898
12.45809 5.59023 4.53627 0.002169 -0.000370 0.017189
6.91900 0.79130 4.53004 0.001869 0.007268 0.013262
11.07646 7.99033 4.53263 0.005498 0.007084 0.009343
4.14362 0.78567 4.53613 0.001319 0.008402 0.017735
13.84901 7.99343 4.52525 0.001905 0.002051 0.016417
9.68884 5.58637 4.53397 0.002947 -0.002210 0.003014
8.30677 3.18324 4.51947 -0.001760 0.003739 0.019661
6.92055 5.59624 4.52155 -0.005191 -0.002953 0.019418
11.07945 3.18661 4.52969 -0.004196 0.003851 0.019639
8.30103 7.99262 4.53041 -0.002512 0.004374 0.011457
1.37347 0.79373 4.53022 -0.003279 0.003550 0.011944
5.52794 7.99847 4.51884 -0.004329 -0.001211 0.018833
9.69010 0.79057 4.53659 -0.000219 0.004256 0.011020
6.93276 3.98349 6.78041 0.019610 0.002349 -0.053224
5.53668 1.56374 6.82864 -0.002335 0.022863 -0.003175
4.13363 3.98533 6.89801 0.019371 -0.013207 -0.049793
8.30660 1.58013 6.84285 -0.004062 0.020296 -0.004381
5.54281 6.41018 6.81008 0.000359 -0.021548 0.010846
15.23303 8.78955 6.83526 0.000952 0.008413 -0.018861
13.83392 6.40430 6.82722 0.003613 -0.004551 -0.004243
12.46202 8.78503 6.83511 -0.001142 0.003328 -0.017548
2.75174 1.56565 6.83736 0.003369 0.011051 -0.003213
12.43911 3.98740 6.83852 0.008158 0.000360 -0.011440
11.07414 1.58347 6.83893 -0.010412 0.001258 -0.013937
9.69500 3.98400 6.83496 -0.032944 0.008190 0.003643
9.68982 8.78032 6.83725 -0.004358 0.002679 -0.018477
8.31116 6.39057 6.83982 -0.024674 -0.025861 0.020594
6.91875 8.78648 6.83207 -0.001704 -0.001690 -0.019577
11.07175 6.38728 6.83930 -0.003616 0.003957 -0.018727
7.42165 3.43304 9.46262 0.096553 -0.197327 -0.111994
7.36904 4.95678 9.20024 0.204832 0.345019 -0.300535
5.23188 4.22680 9.36476 0.012677 -0.015966 -0.051796
3.91648 5.09930 9.29566 -0.067298 0.113804 0.053102
6.90136 4.23511 9.66989 -0.439494 -0.086438 -0.554870
4.25543 4.19367 9.16299 -0.164669 -0.189561 -0.076382
8.57920 4.40158 11.74097 0.977336 0.371336 0.146239
6.48824 5.66041 12.33628 0.331199 0.120017 -0.313407
7.15614 4.43345 11.93571 -0.952493 -0.526264 1.310642
-----------------------------------------------------------------------------------
total drift: 0.000882 0.000445 -0.012904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3488088589 eV
energy without entropy= -455.3505206799 energy(sigma->0) = -455.34937947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.215 7.205 7.796
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.204 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.205 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.216 7.203 7.796
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.198 7.840
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.198 7.837
21 0.366 0.275 7.198 7.839
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.201 7.841
25 0.367 0.276 7.198 7.840
26 0.367 0.276 7.198 7.840
27 0.366 0.275 7.198 7.839
28 0.365 0.275 7.201 7.841
29 0.367 0.276 7.196 7.839
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.276 7.196 7.838
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.198 7.834
35 0.365 0.273 7.192 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.376 0.223 7.216 7.816
50 0.374 0.213 7.210 7.797
51 0.353 0.234 7.172 7.759
52 0.376 0.215 7.205 7.795
53 0.376 0.215 7.213 7.805
54 0.376 0.215 7.201 7.792
55 0.377 0.215 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.203 7.795
61 0.376 0.216 7.200 7.792
62 0.377 0.217 7.205 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.201 7.792
65 1.157 0.624 0.354 2.134
66 1.154 0.638 0.353 2.145
67 1.142 0.701 0.339 2.183
68 1.171 0.628 0.351 2.150
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.155 0.623 0.000 0.778
73 0.523 0.695 0.116 1.334
--------------------------------------------------
tot 29.46 21.50 462.36 513.32
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): 6772.349
User time (sec): 5299.855
System time (sec): 1472.494
Elapsed time (sec): 6777.248
Maximum memory used (kb): 222388.
Average memory used (kb): N/A
Minor page faults: 181255
Major page faults: 8
Voluntary context switches: 3322