iterations/neb1_max1_image02_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 22:48:14
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 2.79 19 2.79
18 2.79
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 2.79 21 2.79
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 2.79
19 2.79
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 2.79 26 2.79
23 2.79
5 0.916 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.78 29 2.79
24 2.80
7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.78 29 2.79
18 2.79
8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
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 2.79 32 2.79
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 2.79
20 2.79
11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79
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 2.79
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 2.79 29 2.79
31 2.79
14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.416 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.79
22 2.79
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.078- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.79 5 2.79 10 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 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.250 0.079- 33 2.76 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.249 0.999 0.078- 46 2.76 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.250 0.079- 44 2.75 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.79 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 31 2.77 26 2.77
27 2.77 7 2.78 14 2.79 3 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.79 4 2.79
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 34 2.77 26 2.77
33 2.78 16 2.78 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
10 2.78 34 2.78 12 2.78 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.77 13 2.79 9 2.79 11 2.79
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
33 2.78 15 2.78 14 2.79 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 2.79 9 2.79
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.78 40 2.78 47 2.78
53 2.78 28 2.78 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 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.79 51 2.81
36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 17 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.583 0.082 0.156- 30 2.76 31 2.77 42 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 2.76 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- 22 2.77 21 2.77 23 2.77 45 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 2.76 43 2.77 25 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 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 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 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 26 2.77 23 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.76 32 2.77 48 2.77 39 2.77 47 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 32 2.77 40 2.77 44 2.77 46 2.77 30 2.77 29 2.77
37 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 2.77 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 2.66 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 2.80
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 62 2.78 52 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 2.80
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 0.167 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 2.80
38 2.81
65 0.491 0.357 0.326- 69 0.98 66 1.56 67 2.33 49 2.78
66 0.406 0.517 0.317- 69 0.99 65 1.56 67 2.27 49 2.64
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71
68 0.087 0.531 0.320- 70 0.98 67 1.58 51 2.66
69 0.401 0.441 0.333- 65 0.98 66 0.99
70 0.165 0.436 0.315- 68 0.98 67 1.00
71 0.545 0.459 0.404-
72 0.290 0.590 0.425-
73 0.414 0.460 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899880 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)
0.665602710 0.666073910 0.999839300
0.415711330 0.915968500 0.999797810
0.415702790 0.666095550 0.999819080
0.165634930 0.916101690 0.999718650
0.915688460 0.415999520 0.999970100
0.915629250 0.166073960 0.999811610
0.665736110 0.415980720 0.999768730
0.165666360 0.166098570 0.999999810
0.915548590 0.916149670 0.999723160
0.915584930 0.666055150 0.999869120
0.665664290 0.916014910 0.999765140
0.165608150 0.666094740 0.999802410
0.665787220 0.165937790 0.999793130
0.415720850 0.415955530 0.999800400
0.415688570 0.165954070 0.999940820
0.165633880 0.415967670 0.999953780
0.749101790 0.749177020 0.078371390
0.749164490 0.499324640 0.078384180
0.499141950 0.749253980 0.078438220
0.999378040 0.499129900 0.078672520
0.499036950 0.999236650 0.078387260
0.248978570 0.249583170 0.078752830
0.249190190 0.999382850 0.078339350
0.999498540 0.249627400 0.078632310
0.499140950 0.499274830 0.078241440
0.249091060 0.749385580 0.078238220
0.249000880 0.499199860 0.078422880
0.999147610 0.749070100 0.078289420
0.749252000 0.249269660 0.078359640
0.749026510 0.999414260 0.078341550
0.498741580 0.249400520 0.078384660
0.999016680 0.999593450 0.078253610
0.331544380 0.332595140 0.156518940
0.083003220 0.581806910 0.156561190
0.083551700 0.333032200 0.157322120
0.832585600 0.582232420 0.156146070
0.582879060 0.082435680 0.155928770
0.582980710 0.832215930 0.156016390
0.332837880 0.081851450 0.156140140
0.832894120 0.832525920 0.155767760
0.583010810 0.581827320 0.156059530
0.583484980 0.331551190 0.155570990
0.332795970 0.582849130 0.155645230
0.833386470 0.331903550 0.155920710
0.332518310 0.832444930 0.155943080
0.082554430 0.082679320 0.155933490
0.082094060 0.833040500 0.155550960
0.832856280 0.082352090 0.156154810
0.417933790 0.414888430 0.233352080
0.417958610 0.162909640 0.235035070
0.165386390 0.415041150 0.237394790
0.666934710 0.164616890 0.235526810
0.166176360 0.667577360 0.234414030
0.916264570 0.915450430 0.235256840
0.914302410 0.667000040 0.234989950
0.666566480 0.914972200 0.235251060
0.166680950 0.163084530 0.235331940
0.914352500 0.415294080 0.235368340
0.916389500 0.164927870 0.235384200
0.666942590 0.414956470 0.235261870
0.416763930 0.914478190 0.235323570
0.416849790 0.665529080 0.235441910
0.166508720 0.915111570 0.235146420
0.666024390 0.665248010 0.235394250
0.490713170 0.357118890 0.325717940
0.406387440 0.516784300 0.316517040
0.251812020 0.440044770 0.322318440
0.087448260 0.531004900 0.320008720
0.401129510 0.440911650 0.332574130
0.165428680 0.436169580 0.315323380
0.545341200 0.459238690 0.404240240
0.290266030 0.590352730 0.424575540
0.414107970 0.460418460 0.411570150
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)
0.66560271 0.66607391 0.99983930
0.41571133 0.91596850 0.99979781
0.41570279 0.66609555 0.99981908
0.16563493 0.91610169 0.99971865
0.91568846 0.41599952 0.99997010
0.91562925 0.16607396 0.99981161
0.66573611 0.41598072 0.99976873
0.16566636 0.16609857 0.99999981
0.91554859 0.91614967 0.99972316
0.91558493 0.66605515 0.99986912
0.66566429 0.91601491 0.99976514
0.16560815 0.66609474 0.99980241
0.66578722 0.16593779 0.99979313
0.41572085 0.41595553 0.99980040
0.41568857 0.16595407 0.99994082
0.16563388 0.41596767 0.99995378
0.74910179 0.74917702 0.07837139
0.74916449 0.49932464 0.07838418
0.49914195 0.74925398 0.07843822
0.99937804 0.49912990 0.07867252
0.49903695 0.99923665 0.07838726
0.24897857 0.24958317 0.07875283
0.24919019 0.99938285 0.07833935
0.99949854 0.24962740 0.07863231
0.49914095 0.49927483 0.07824144
0.24909106 0.74938558 0.07823822
0.24900088 0.49919986 0.07842288
0.99914761 0.74907010 0.07828942
0.74925200 0.24926966 0.07835964
0.74902651 0.99941426 0.07834155
0.49874158 0.24940052 0.07838466
0.99901668 0.99959345 0.07825361
0.33154438 0.33259514 0.15651894
0.08300322 0.58180691 0.15656119
0.08355170 0.33303220 0.15732212
0.83258560 0.58223242 0.15614607
0.58287906 0.08243568 0.15592877
0.58298071 0.83221593 0.15601639
0.33283788 0.08185145 0.15614014
0.83289412 0.83252592 0.15576776
0.58301081 0.58182732 0.15605953
0.58348498 0.33155119 0.15557099
0.33279597 0.58284913 0.15564523
0.83338647 0.33190355 0.15592071
0.33251831 0.83244493 0.15594308
0.08255443 0.08267932 0.15593349
0.08209406 0.83304050 0.15555096
0.83285628 0.08235209 0.15615481
0.41793379 0.41488843 0.23335208
0.41795861 0.16290964 0.23503507
0.16538639 0.41504115 0.23739479
0.66693471 0.16461689 0.23552681
0.16617636 0.66757736 0.23441403
0.91626457 0.91545043 0.23525684
0.91430241 0.66700004 0.23498995
0.66656648 0.91497220 0.23525106
0.16668095 0.16308453 0.23533194
0.91435250 0.41529408 0.23536834
0.91638950 0.16492787 0.23538420
0.66694259 0.41495647 0.23526187
0.41676393 0.91447819 0.23532357
0.41684979 0.66552908 0.23544191
0.16650872 0.91511157 0.23514642
0.66602439 0.66524801 0.23539425
0.49071317 0.35711889 0.32571794
0.40638744 0.51678430 0.31651704
0.25181202 0.44004477 0.32231844
0.08744826 0.53100490 0.32000872
0.40112951 0.44091165 0.33257413
0.16542868 0.43616958 0.31532338
0.54534120 0.45923869 0.40424024
0.29026603 0.59035273 0.42457554
0.41410797 0.46041846 0.41157015
position of ions in cartesian coordinates (Angst):
11.07181796 6.39533327 29.04774152
9.68657538 8.79470542 29.04653613
8.30132252 6.39554105 29.04715408
6.91474171 8.79598424 29.04423634
12.45821877 3.99423477 29.05154157
11.07211250 1.59456527 29.04693706
9.68691788 3.99405426 29.04569129
2.75748545 1.59480156 29.05240472
15.22922535 8.79644493 29.04436737
13.84324181 6.39515315 29.04860786
12.45803610 8.79515102 29.04558699
5.52854380 6.39553327 29.04666977
8.30138407 1.59325783 29.04640017
6.91488408 3.99381240 29.04661138
5.52865563 1.59341414 29.05069092
4.14226218 3.99392896 29.05106744
12.45824182 7.19325085 2.27687777
11.07389282 4.79428399 2.27724935
9.68738873 7.19398979 2.27881935
13.84690587 4.79241419 2.28562633
11.07199101 9.59420764 2.27733884
4.14395228 2.39638203 2.28795952
8.30277545 9.59561138 2.27594693
12.46513723 2.39680671 2.28445813
8.30163075 4.79380574 2.27310241
6.91582906 7.19525335 2.27300886
5.52793724 4.79308591 2.27837368
15.22988209 7.19222426 2.27449635
9.68869578 2.39337186 2.27653641
13.84458480 9.59591297 2.27601085
6.91203725 2.39462831 2.27726330
16.61719412 9.59763347 2.27345598
5.51952384 3.19342453 4.54725246
4.14546585 5.58624056 4.54847992
2.77247665 3.19762098 4.57058677
12.45836944 5.59032611 4.53641968
6.91929984 0.79150923 4.53010659
11.07679608 7.99055202 4.53265217
4.14387966 0.78589972 4.53624740
13.84927945 7.99352840 4.52542887
9.68911308 5.58643652 4.53390549
8.30697697 3.18340101 4.51971222
6.92067055 5.59624747 4.52186907
11.07956306 3.18678421 4.52987243
8.30121398 7.99275077 4.53052233
1.37360137 0.79384855 4.53024372
5.52808690 7.99846916 4.51913030
9.69030888 0.79070664 4.53667360
6.93350331 3.98356660 6.77944036
5.53694669 1.56418293 6.82833527
4.13438217 3.98503295 6.89689083
8.30678384 1.58057516 6.84262151
5.54306232 6.40976870 6.81029257
15.23328715 8.78973115 6.83477823
13.83426058 6.40422554 6.82702443
12.46225838 8.78513940 6.83461030
2.75202593 1.56586214 6.83696006
12.43949655 3.98746146 6.83801757
11.07418802 1.58356104 6.83847834
9.69461612 3.98421989 6.83492436
9.68998400 8.78039615 6.83671689
8.31089900 6.39010207 6.84015496
6.91894065 8.78647757 6.83157026
11.07191474 6.38740336 6.83877032
7.42015846 3.42889023 9.46289122
7.37034474 4.96192356 9.19558289
5.23118079 4.22510613 9.36412755
3.91312916 5.09846318 9.29702461
6.89145436 4.23342951 9.66208006
4.25197543 4.18789835 9.16090419
8.59190995 4.40939726 11.74415329
6.49074120 5.66829356 12.33494277
7.14348027 4.42072487 11.95710484
--------------------------------------------------------------------------------------------------------
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 4729 (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) : 0.4217168E+04 (-0.2538315E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.863718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114382
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400449.24557602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76978826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00230168
eigenvalues EBANDS = 2459.99262248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.16766628 eV
energy without entropy = 4217.16996796 energy(sigma->0) = 4217.16843351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323338E+04 (-0.3925562E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.863718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114382
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400449.24557602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76978826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00441227
eigenvalues EBANDS = -1863.35187780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.17012005 eV
energy without entropy = -106.17453232 energy(sigma->0) = -106.17159080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3207422E+03 (-0.3002386E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.863718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114382
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400449.24557602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76978826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01468589
eigenvalues EBANDS = -2184.10433959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.91230822 eV
energy without entropy = -426.92699411 energy(sigma->0) = -426.91720352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8513390E+01 (-0.8405479E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.863718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114382
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400449.24557602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76978826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01496131
eigenvalues EBANDS = -2192.61800464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42569785 eV
energy without entropy = -435.44065916 energy(sigma->0) = -435.43068495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2925692E+00 (-0.2918642E+00)
number of electron 674.0000008 magnetization 69.8799243
augmentation part 188.3539371 magnetization 53.6158972
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.863718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99815E+01 rms(broyden)= 0.99811E+01
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114382
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400449.24557602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76978826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01498197
eigenvalues EBANDS = -2192.91059451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71826705 eV
energy without entropy = -435.73324903 energy(sigma->0) = -435.72326104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4626066E+02 (-0.1074590E+02)
number of electron 674.0000009 magnetization 67.2588084
augmentation part 199.6820575 magnetization 50.7767927
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.885937 electrons x Angstroem
Tr[quadrupol] -14386.982686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022962 eV
added-field ion interaction 44.961250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73661E+01 rms(broyden)= 0.73653E+01
rms(prec ) = 0.79290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.59048297
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399589.90634692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60339748
PAW double counting = 52095.10273282 -50387.16595629
entropy T*S EENTRO = 0.01476499
eigenvalues EBANDS = -2965.85674805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45760729 eV
energy without entropy = -389.47237228 energy(sigma->0) = -389.46252895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.4343539E+03 (-0.4528448E+02)
number of electron 674.0000009 magnetization 65.7726058
augmentation part 180.8922253 magnetization 46.0733779
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.930132 electrons x Angstroem
Tr[quadrupol] -14389.304483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.405015 eV
added-field ion interaction -496.441591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14992E+02 rms(broyden)= 0.14991E+02
rms(prec ) = 0.20329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
1.0212 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 855.80558880
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400512.33472278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.57185909
PAW double counting = 55809.92371440 -54132.74472863
entropy T*S EENTRO = -0.00152851
eigenvalues EBANDS = -1895.19179801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.81154993 eV
energy without entropy = -823.81002141 energy(sigma->0) = -823.81104042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.3286138E+03 (-0.1178969E+02)
number of electron 674.0000008 magnetization 62.7732155
augmentation part 195.5701411 magnetization 50.8066651
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.176922 electrons x Angstroem
Tr[quadrupol] -14404.648114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138638 eV
added-field ion interaction 116.973766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90163E+01 rms(broyden)= 0.90160E+01
rms(prec ) = 0.10191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.3893 0.3391 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.48732296
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400223.26357726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.02705544
PAW double counting = 57688.19072069 -56034.98266436
entropy T*S EENTRO = -0.00940101
eigenvalues EBANDS = -2445.80727014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.19774798 eV
energy without entropy = -495.18834697 energy(sigma->0) = -495.19461431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.8672732E+02 (-0.6955532E+01)
number of electron 674.0000009 magnetization 60.1713934
augmentation part 200.6289276 magnetization 48.6132633
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.154462 electrons x Angstroem
Tr[quadrupol] -14378.951866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction -6.917247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54971E+01 rms(broyden)= 0.54969E+01
rms(prec ) = 0.72300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.7461 0.6121 0.3733 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73425003
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399539.49129882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44365305
PAW double counting = 60639.75796774 -59018.84061633
entropy T*S EENTRO = -0.02205393
eigenvalues EBANDS = -2892.21239600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47042855 eV
energy without entropy = -408.44837463 energy(sigma->0) = -408.46307724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) : 0.1776159E+02 (-0.3982784E+01)
number of electron 674.0000009 magnetization 58.5468574
augmentation part 200.2715905 magnetization 43.5604934
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.086240 electrons x Angstroem
Tr[quadrupol] -14402.636862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127329 eV
added-field ion interaction -80.978438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42832E+01 rms(broyden)= 0.42830E+01
rms(prec ) = 0.59841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
1.8972 0.5249 0.5249 0.3662 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.54642837
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400119.01981930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98377618
PAW double counting = 61387.24089892 -59761.46561951
entropy T*S EENTRO = -0.00099101
eigenvalues EBANDS = -2228.15357670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.70883733 eV
energy without entropy = -390.70784632 energy(sigma->0) = -390.70850699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.9404293E+01 (-0.2039283E+01)
number of electron 674.0000009 magnetization 56.8280360
augmentation part 200.1225144 magnetization 40.2106303
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.696883 electrons x Angstroem
Tr[quadrupol] -14415.390801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014208 eV
added-field ion interaction -22.891418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39353E+01 rms(broyden)= 0.39348E+01
rms(prec ) = 0.49349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.1619 0.6291 0.4383 0.4383 0.1232 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.74656925
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400345.24884060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.77093832
PAW double counting = 61873.99849315 -60249.82472655
entropy T*S EENTRO = -0.01602398
eigenvalues EBANDS = -2050.89102013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30454482 eV
energy without entropy = -381.28852085 energy(sigma->0) = -381.29920350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.5193049E+01 (-0.6808135E+00)
number of electron 674.0000009 magnetization 55.8126323
augmentation part 200.5506477 magnetization 40.2024472
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.124860 electrons x Angstroem
Tr[quadrupol] -14407.208849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction 4.473971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26554E+01 rms(broyden)= 0.26550E+01
rms(prec ) = 0.33110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.0645 0.6241 0.6241 0.4304 0.4304 0.1228 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.12571016
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400168.71969489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94685819
PAW double counting = 62580.65308060 -60964.87227589
entropy T*S EENTRO = -0.00415221
eigenvalues EBANDS = -2238.40108768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.11149601 eV
energy without entropy = -376.10734380 energy(sigma->0) = -376.11011194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.1657896E+01 (-0.3019465E+00)
number of electron 674.0000009 magnetization 55.1019847
augmentation part 200.9387952 magnetization 39.1469438
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.455340 electrons x Angstroem
Tr[quadrupol] -14400.737252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006066 eV
added-field ion interaction 14.957132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21405E+01 rms(broyden)= 0.21405E+01
rms(prec ) = 0.27077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
2.0680 0.6184 0.6184 0.4548 0.4548 0.1229 0.3112 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.60326098
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400022.66514724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99574830
PAW double counting = 62276.42530203 -60658.32916356
entropy T*S EENTRO = -0.00351853
eigenvalues EBANDS = -2395.64014773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.45360003 eV
energy without entropy = -374.45008151 energy(sigma->0) = -374.45242719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.1061463E+00 (-0.1255934E+00)
number of electron 674.0000009 magnetization 53.4418044
augmentation part 201.0012489 magnetization 37.6523971
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.571705 electrons x Angstroem
Tr[quadrupol] -14396.931178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009562 eV
added-field ion interaction 22.191010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13389E+01 rms(broyden)= 0.13388E+01
rms(prec ) = 0.15244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.1163 0.8251 0.8251 0.5321 0.4194 0.4194 0.1228 0.2538 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.83364337
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399940.91077409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86004268
PAW double counting = 62256.16903720 -60638.01030692
entropy T*S EENTRO = -0.01268178
eigenvalues EBANDS = -2482.43647986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.34745369 eV
energy without entropy = -374.33477190 energy(sigma->0) = -374.34322643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.5175232E+01 (-0.1338929E+00)
number of electron 674.0000009 magnetization 50.9850917
augmentation part 201.1277497 magnetization 35.3850570
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.728135 electrons x Angstroem
Tr[quadrupol] -14390.527496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015510 eV
added-field ion interaction 26.090469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14193E+01 rms(broyden)= 0.14192E+01
rms(prec ) = 0.16592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.0423 0.9145 0.9145 0.6165 0.6165 0.3759 0.3759 0.1228 0.2474 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.72715316
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399829.39860487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92218478
PAW double counting = 62382.57991989 -60765.77281586
entropy T*S EENTRO = -0.01158562
eigenvalues EBANDS = -2597.72900288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52268570 eV
energy without entropy = -379.51110008 energy(sigma->0) = -379.51882382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.5057568E+01 (-0.1572636E+00)
number of electron 674.0000009 magnetization 48.7128825
augmentation part 200.7033727 magnetization 33.4473848
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.773110 electrons x Angstroem
Tr[quadrupol] -14390.661168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017486 eV
added-field ion interaction 27.701982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12955E+01 rms(broyden)= 0.12955E+01
rms(prec ) = 0.15486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
1.5832 1.5832 0.9139 0.7621 0.7621 0.3888 0.3888 0.1228 0.3470 0.2551
0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.33669100
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399861.08986819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08309837
PAW double counting = 62339.01835705 -60719.91541571
entropy T*S EENTRO = -0.01731926
eigenvalues EBANDS = -2572.15586302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.58025403 eV
energy without entropy = -384.56293477 energy(sigma->0) = -384.57448095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.4052281E+01 (-0.1536823E+00)
number of electron 674.0000009 magnetization 46.6541672
augmentation part 200.2921241 magnetization 31.6614789
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.714285 electrons x Angstroem
Tr[quadrupol] -14392.711803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014926 eV
added-field ion interaction 25.594194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85028E+00 rms(broyden)= 0.85025E+00
rms(prec ) = 0.91491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.8904 1.8904 0.8339 0.7041 0.7041 0.6105 0.3711 0.3711 0.1228 0.2548
0.2281 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.23146340
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399919.77077482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.22707971
PAW double counting = 62211.94258575 -60590.14470507
entropy T*S EENTRO = -0.00300273
eigenvalues EBANDS = -2515.27524731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63253536 eV
energy without entropy = -388.62953263 energy(sigma->0) = -388.63153445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) :-0.3068903E+01 (-0.6196577E-01)
number of electron 674.0000009 magnetization 44.4480766
augmentation part 200.2742545 magnetization 29.9326942
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.860273 electrons x Angstroem
Tr[quadrupol] -14392.863167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021651 eV
added-field ion interaction 51.358989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61559E+00 rms(broyden)= 0.61557E+00
rms(prec ) = 0.64126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.9870 1.9870 0.9034 0.6705 0.6705 0.7124 0.4009 0.4009 0.3993 0.1228
0.2537 0.2407 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.98953286
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399909.12993246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.00084286
PAW double counting = 62192.84846993 -60571.00099100
entropy T*S EENTRO = -0.00823728
eigenvalues EBANDS = -2552.56118881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.70143819 eV
energy without entropy = -391.69320091 energy(sigma->0) = -391.69869243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.3051389E+01 (-0.5985763E-01)
number of electron 674.0000009 magnetization 41.4312166
augmentation part 200.3949357 magnetization 27.7707768
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.988259 electrons x Angstroem
Tr[quadrupol] -14391.178692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028572 eV
added-field ion interaction 64.896987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69401E+00 rms(broyden)= 0.69401E+00
rms(prec ) = 0.78351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
2.1196 2.1196 0.9228 0.9228 0.7398 0.7398 0.5445 0.3872 0.3872 0.1228
0.2952 0.2561 0.2340 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.52060957
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399863.26375414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.82413618
PAW double counting = 62178.20756469 -60557.02813745
entropy T*S EENTRO = -0.01093486
eigenvalues EBANDS = -2612.16237707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.75282737 eV
energy without entropy = -394.74189250 energy(sigma->0) = -394.74918241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.3134894E+01 (-0.9283414E-01)
number of electron 674.0000009 magnetization 38.8248461
augmentation part 200.5118554 magnetization 26.3659500
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.090744 electrons x Angstroem
Tr[quadrupol] -14389.575033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034805 eV
added-field ion interaction 71.626968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84988E+00 rms(broyden)= 0.84988E+00
rms(prec ) = 0.10058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.2226 2.2226 1.0216 1.0216 0.7493 0.7493 0.4923 0.3760 0.3760 0.1228
0.3638 0.3010 0.2461 0.2223 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.24435817
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399823.26715503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.88372145
PAW double counting = 62113.88009395 -60492.89867391
entropy T*S EENTRO = -0.00924250
eigenvalues EBANDS = -2659.88088966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.88772182 eV
energy without entropy = -397.87847932 energy(sigma->0) = -397.88464099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.2013946E+01 (-0.6244161E-01)
number of electron 674.0000009 magnetization 35.1028973
augmentation part 200.5061542 magnetization 23.5250191
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.105295 electrons x Angstroem
Tr[quadrupol] -14388.507769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035740 eV
added-field ion interaction 56.093680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88166E+00 rms(broyden)= 0.88166E+00
rms(prec ) = 0.10691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7659
2.6409 2.3495 1.2617 1.2617 0.6792 0.6792 0.6317 0.6317 0.3835 0.3835
0.1228 0.3464 0.2472 0.2416 0.1908 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.71013503
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399810.96830964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.71832553
PAW double counting = 62055.18669895 -60434.05414119
entropy T*S EENTRO = -0.01078982
eigenvalues EBANDS = -2657.64365247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.90166788 eV
energy without entropy = -399.89087806 energy(sigma->0) = -399.89807127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12074
total energy-change (2. order) :-0.3124592E+01 (-0.1080658E+00)
number of electron 674.0000009 magnetization 28.9218239
augmentation part 200.3393003 magnetization 18.7379576
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.039323 electrons x Angstroem
Tr[quadrupol] -14389.565734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031601 eV
added-field ion interaction 55.846513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83157E+00 rms(broyden)= 0.83157E+00
rms(prec ) = 0.10163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
4.1730 2.3171 1.4479 1.4479 0.6891 0.6891 0.6865 0.6865 0.3851 0.3851
0.4340 0.1228 0.3032 0.2532 0.2339 0.1912 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.46710687
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399830.80384038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.56230643
PAW double counting = 61980.10132569 -60358.43462934
entropy T*S EENTRO = -0.02125408
eigenvalues EBANDS = -2639.05734083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.02625993 eV
energy without entropy = -403.00500585 energy(sigma->0) = -403.01917524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13082
total energy-change (2. order) :-0.4595076E+01 (-0.2178610E+00)
number of electron 674.0000009 magnetization 26.8048190
augmentation part 200.0720014 magnetization 19.5729747
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.795588 electrons x Angstroem
Tr[quadrupol] -14391.824543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018517 eV
added-field ion interaction 40.376065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85774E+00 rms(broyden)= 0.85773E+00
rms(prec ) = 0.10520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
4.4274 2.3738 1.4786 1.4786 0.6916 0.6916 0.6855 0.6855 0.3847 0.3847
0.4397 0.1228 0.3038 0.2538 0.2331 0.1913 0.1968 0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.00974300
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399876.92137641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.19243357
PAW double counting = 61859.42783347 -60237.00210809
entropy T*S EENTRO = -0.02929351
eigenvalues EBANDS = -2579.45863415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62133641 eV
energy without entropy = -407.59204290 energy(sigma->0) = -407.61157190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.8918878E+00 (-0.2455307E-01)
number of electron 674.0000009 magnetization 26.5630134
augmentation part 200.0041562 magnetization 20.2851423
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.685613 electrons x Angstroem
Tr[quadrupol] -14392.823249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013752 eV
added-field ion interaction 32.749230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79468E+00 rms(broyden)= 0.79467E+00
rms(prec ) = 0.97384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
4.3851 2.3700 1.4732 1.4732 0.6920 0.6920 0.6870 0.6870 0.4477 0.3843
0.3843 0.1228 0.3062 0.2541 0.2328 0.1914 0.1997 0.1757 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.38767352
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399893.94707608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49806201
PAW double counting = 61808.76515657 -60186.09128547
entropy T*S EENTRO = -0.02146455
eigenvalues EBANDS = -2555.26435592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.51322419 eV
energy without entropy = -408.49175964 energy(sigma->0) = -408.50606934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.3632008E-01 (-0.2383451E-02)
number of electron 674.0000009 magnetization 26.1254177
augmentation part 200.0022364 magnetization 19.9609368
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.666678 electrons x Angstroem
Tr[quadrupol] -14392.830921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013003 eV
added-field ion interaction 29.855654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79221E+00 rms(broyden)= 0.79221E+00
rms(prec ) = 0.97199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
4.3871 2.3700 1.4734 1.4734 0.6920 0.6920 0.6869 0.6869 0.4474 0.3843
0.3843 0.3062 0.1228 0.2541 0.2328 0.1914 0.1997 0.1761 0.1035 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.49484672
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399895.64975395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48475090
PAW double counting = 61804.05772111 -60181.37717824
entropy T*S EENTRO = -0.02062008
eigenvalues EBANDS = -2550.69937644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54954427 eV
energy without entropy = -408.52892418 energy(sigma->0) = -408.54267090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.9064950E-01 (-0.1366377E-02)
number of electron 674.0000009 magnetization 25.4516689
augmentation part 199.9935108 magnetization 19.4815174
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.736316 electrons x Angstroem
Tr[quadrupol] -14394.270829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015861 eV
added-field ion interaction 59.336786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72313E+00 rms(broyden)= 0.72313E+00
rms(prec ) = 0.86066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
4.3907 2.3626 1.4713 1.4713 0.6917 0.6917 0.6896 0.6896 0.3815 0.3815
0.4471 0.3840 0.3840 0.3085 0.1228 0.2543 0.2318 0.2070 0.1923 0.1860
0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.97311988
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399898.69278876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32563433
PAW double counting = 61797.17366090 -60174.49465141
entropy T*S EENTRO = -0.02126411
eigenvalues EBANDS = -2577.06397031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64019377 eV
energy without entropy = -408.61892966 energy(sigma->0) = -408.63310573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.5891761E+00 (-0.1640516E-02)
number of electron 674.0000009 magnetization 26.7666761
augmentation part 199.9973760 magnetization 21.1514843
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.734019 electrons x Angstroem
Tr[quadrupol] -14395.004145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015762 eV
added-field ion interaction 72.291867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77147E+00 rms(broyden)= 0.77147E+00
rms(prec ) = 0.93087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
4.3554 2.3251 1.4619 1.4615 1.4615 0.6883 0.6883 0.6938 0.6938 0.4695
0.4695 0.3853 0.3853 0.4260 0.1228 0.3126 0.2538 0.2373 0.2373 0.1908
0.1952 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.92830012
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399897.73935323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81100428
PAW double counting = 61788.60758817 -60165.97939606
entropy T*S EENTRO = -0.01711423
eigenvalues EBANDS = -2591.00046467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22936990 eV
energy without entropy = -409.21225567 energy(sigma->0) = -409.22366516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) : 0.8657752E+00 (-0.3827061E-02)
number of electron 674.0000009 magnetization 28.3295301
augmentation part 200.0063483 magnetization 21.9881895
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.766363 electrons x Angstroem
Tr[quadrupol] -14393.945469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017182 eV
added-field ion interaction 54.898606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67373E+00 rms(broyden)= 0.67373E+00
rms(prec ) = 0.77939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
4.3135 2.2978 2.3133 1.4453 1.4453 0.6783 0.6783 0.7016 0.7016 0.5896
0.5896 0.4355 0.3833 0.3833 0.1228 0.3054 0.2642 0.2642 0.2547 0.2332
0.1911 0.1957 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.53361917
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399897.87256893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51760737
PAW double counting = 61809.13483504 -60186.53947616
entropy T*S EENTRO = -0.02497271
eigenvalues EBANDS = -2573.27270423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36359473 eV
energy without entropy = -408.33862202 energy(sigma->0) = -408.35527049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12376
total energy-change (2. order) : 0.2365299E+00 (-0.5334372E-02)
number of electron 674.0000009 magnetization 30.9911690
augmentation part 200.0340131 magnetization 23.7416181
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.811775 electrons x Angstroem
Tr[quadrupol] -14392.689462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019278 eV
added-field ion interaction 46.041558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65137E+00 rms(broyden)= 0.65137E+00
rms(prec ) = 0.75264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
4.6009 4.3327 2.3213 1.4135 1.4135 0.8373 0.8373 0.7120 0.7120 0.6989
0.6989 0.4773 0.3789 0.3789 0.3545 0.3545 0.1228 0.2923 0.2528 0.2336
0.2273 0.1910 0.1953 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.67447493
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399888.95597090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.71438551
PAW double counting = 61824.54512724 -60201.98262252
entropy T*S EENTRO = -0.02620866
eigenvalues EBANDS = -2573.25631613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12706481 eV
energy without entropy = -408.10085615 energy(sigma->0) = -408.11832859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14387
total energy-change (2. order) : 0.4129024E+00 (-0.1038914E-01)
number of electron 674.0000009 magnetization 37.1364955
augmentation part 200.0875553 magnetization 28.3290525
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.888113 electrons x Angstroem
Tr[quadrupol] -14391.068032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023075 eV
added-field ion interaction 45.071665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70114E+00 rms(broyden)= 0.70113E+00
rms(prec ) = 0.82454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
7.8727 5.3463 2.3461 1.3967 1.3967 1.0213 1.0213 0.7069 0.7069 0.6601
0.6601 0.3813 0.3813 0.4790 0.4385 0.4385 0.1228 0.3023 0.2514 0.2514
0.2343 0.1909 0.1957 0.1811 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.70078518
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399868.40616340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37528440
PAW double counting = 61832.43428439 -60209.91119143
entropy T*S EENTRO = -0.01746599
eigenvalues EBANDS = -2593.04976131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71416244 eV
energy without entropy = -407.69669644 energy(sigma->0) = -407.70834044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16424
total energy-change (2. order) : 0.8129207E+00 (-0.4923559E-01)
number of electron 674.0000009 magnetization 33.0272826
augmentation part 200.0722542 magnetization 22.5558770
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.056367 electrons x Angstroem
Tr[quadrupol] -14388.812915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032646 eV
added-field ion interaction 50.458779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81958E+00 rms(broyden)= 0.81956E+00
rms(prec ) = 0.86019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
5.9227 4.8167 2.2912 1.3712 1.3712 0.9976 0.9976 0.7091 0.7091 0.6711
0.6711 0.4210 0.5720 0.3811 0.3811 0.4018 0.4018 0.1228 0.3019 0.2518
0.2518 0.2344 0.1957 0.1910 0.1656 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.07832843
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399844.27916740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01198513
PAW double counting = 61850.89062665 -60228.47420754
entropy T*S EENTRO = -0.00196261
eigenvalues EBANDS = -2623.28691013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.90124175 eV
energy without entropy = -406.89927914 energy(sigma->0) = -406.90058755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13566
total energy-change (2. order) :-0.2066929E+01 (-0.1236043E-01)
number of electron 674.0000009 magnetization 24.5408281
augmentation part 200.0817162 magnetization 14.8297873
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.887590 electrons x Angstroem
Tr[quadrupol] -14390.231054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023047 eV
added-field ion interaction 39.748687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71683E+00 rms(broyden)= 0.71683E+00
rms(prec ) = 0.79911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
7.9433 2.8887 2.1921 1.2893 1.4071 1.4071 1.0249 1.0249 0.7031 0.7031
0.6415 0.6415 0.6137 0.5530 0.3815 0.3815 0.3693 0.3693 0.1228 0.3009
0.2510 0.2510 0.2345 0.1910 0.1956 0.1660 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.37783438
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399862.70204401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.79196398
PAW double counting = 61813.52526597 -60191.05640692
entropy T*S EENTRO = -0.01125607
eigenvalues EBANDS = -2594.05359338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96817034 eV
energy without entropy = -408.95691427 energy(sigma->0) = -408.96441832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16799
total energy-change (2. order) :-0.2754210E+01 (-0.1103975E+00)
number of electron 674.0000009 magnetization 19.9282232
augmentation part 200.0193081 magnetization 13.1600961
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.595835 electrons x Angstroem
Tr[quadrupol] -14396.547453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010386 eV
added-field ion interaction 48.015959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55148E+00 rms(broyden)= 0.55146E+00
rms(prec ) = 0.56720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
9.6226 2.2589 2.2589 2.0464 1.4676 1.4676 1.1446 1.1446 0.7021 0.7021
0.6895 0.6895 0.6196 0.6196 0.3811 0.3811 0.3737 0.3737 0.1228 0.2954
0.2833 0.2514 0.2514 0.2339 0.1910 0.1957 0.1659 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.65776837
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399931.77367147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00047032
PAW double counting = 61747.77928106 -60125.38220044
entropy T*S EENTRO = -0.02642367
eigenvalues EBANDS = -2533.13767011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72238024 eV
energy without entropy = -411.69595657 energy(sigma->0) = -411.71357235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15872
total energy-change (2. order) :-0.1715268E+01 (-0.3332056E-01)
number of electron 674.0000009 magnetization 15.0526189
augmentation part 199.9348132 magnetization 10.2780800
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.184762 electrons x Angstroem
Tr[quadrupol] -14399.609374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction 7.722878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59464E+00 rms(broyden)= 0.59463E+00
rms(prec ) = 0.60760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
11.3193 2.2993 2.2993 1.9942 1.5581 1.5581 1.1700 1.1700 0.7028 0.7028
0.7030 0.7030 0.6064 0.6064 0.3804 0.3804 0.3770 0.3770 0.3566 0.1228
0.3046 0.2501 0.2501 0.2333 0.2242 0.1956 0.1910 0.1659 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.37407386
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399989.46064417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31906220
PAW double counting = 61757.16469079 -60135.02099706
entropy T*S EENTRO = -0.02840917
eigenvalues EBANDS = -2434.94549049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43764832 eV
energy without entropy = -413.40923916 energy(sigma->0) = -413.42817860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15351
total energy-change (2. order) :-0.1113253E+01 (-0.1997542E-01)
number of electron 674.0000009 magnetization 9.2788118
augmentation part 199.8921113 magnetization 6.5422695
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.036758 electrons x Angstroem
Tr[quadrupol] -14403.472492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.633200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60123E+00 rms(broyden)= 0.60122E+00
rms(prec ) = 0.63590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
13.5580 2.2086 2.2086 1.9813 1.6430 1.6430 1.1661 1.1661 0.7074 0.7074
0.7161 0.7161 0.5717 0.5717 0.4603 0.4603 0.3825 0.3825 0.3680 0.1228
0.3081 0.2807 0.2511 0.2511 0.2345 0.1956 0.1910 0.1659 0.1810 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01895567
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400036.24788011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17224604
PAW double counting = 61734.63205615 -60112.48860826
entropy T*S EENTRO = -0.00508999
eigenvalues EBANDS = -2377.79264668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55090147 eV
energy without entropy = -414.54581148 energy(sigma->0) = -414.54920480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15071
total energy-change (2. order) :-0.9387819E+00 (-0.1956874E-01)
number of electron 674.0000009 magnetization 7.3740186
augmentation part 199.8901497 magnetization 5.8592743
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.287669 electrons x Angstroem
Tr[quadrupol] -14406.940953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002421 eV
added-field ion interaction -23.182112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52106E+00 rms(broyden)= 0.52105E+00
rms(prec ) = 0.62411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
14.0823 2.1852 2.1852 1.9557 1.6843 1.6843 1.1394 1.1394 0.7104 0.7104
0.7042 0.7042 0.5752 0.5752 0.4639 0.4639 0.3820 0.3820 0.1228 0.3438
0.3183 0.2778 0.2691 0.2461 0.2461 0.2318 0.1957 0.1909 0.1659 0.1792
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.46766177
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400082.22139520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28276768
PAW double counting = 61691.56387489 -60069.33364645
entropy T*S EENTRO = 0.01389032
eigenvalues EBANDS = -2311.42290206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48968334 eV
energy without entropy = -415.50357366 energy(sigma->0) = -415.49431344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.7085010E-01 (-0.1942866E-02)
number of electron 674.0000009 magnetization 6.0255387
augmentation part 199.8936469 magnetization 4.8159002
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.366058 electrons x Angstroem
Tr[quadrupol] -14407.798845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003920 eV
added-field ion interaction -30.591355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47129E+00 rms(broyden)= 0.47129E+00
rms(prec ) = 0.58316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
14.9601 2.1468 2.1468 1.8421 1.7672 1.7672 1.0995 1.0995 0.6910 0.6910
0.7027 0.7027 0.7046 0.7046 0.5817 0.5817 0.3809 0.3809 0.4051 0.4051
0.3727 0.1228 0.3033 0.2659 0.2509 0.2509 0.2343 0.1956 0.1910 0.1803
0.1660 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.05691985
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400092.85978032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17940050
PAW double counting = 61687.37338829 -60065.19442112
entropy T*S EENTRO = 0.01238020
eigenvalues EBANDS = -2293.28848654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56053344 eV
energy without entropy = -415.57291363 energy(sigma->0) = -415.56466017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.1063539E+00 (-0.1708506E-02)
number of electron 674.0000009 magnetization 2.9055432
augmentation part 199.9195095 magnetization 1.9067095
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.414815 electrons x Angstroem
Tr[quadrupol] -14407.962840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005034 eV
added-field ion interaction -35.903633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38819E+00 rms(broyden)= 0.38819E+00
rms(prec ) = 0.47773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
18.1288 2.1307 2.1307 1.6858 1.6858 1.5234 1.2814 1.2814 0.9500 0.9500
0.8217 0.8217 0.7111 0.7111 0.5925 0.5925 0.4972 0.4972 0.3814 0.3814
0.3731 0.1228 0.3291 0.3022 0.2533 0.2495 0.2495 0.2341 0.1956 0.1910
0.1803 0.1659 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.74352851
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400090.62065777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95303370
PAW double counting = 61706.19487223 -60084.26753726
entropy T*S EENTRO = 0.00860222
eigenvalues EBANDS = -2289.83879467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66688733 eV
energy without entropy = -415.67548955 energy(sigma->0) = -415.66975474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12709
total energy-change (2. order) :-0.2603567E+00 (-0.4552648E-02)
number of electron 674.0000009 magnetization 1.5418251
augmentation part 199.9675475 magnetization 1.1908898
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.532554 electrons x Angstroem
Tr[quadrupol] -14408.928807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008297 eV
added-field ion interaction -44.505334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33705E+00 rms(broyden)= 0.33705E+00
rms(prec ) = 0.42254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
19.7481 2.3177 2.3177 1.5810 1.5810 1.5760 1.5760 1.4462 0.8781 0.8781
0.8603 0.8603 0.7108 0.7108 0.6145 0.6145 0.5201 0.5201 0.3814 0.3814
0.3699 0.3699 0.1228 0.3007 0.2855 0.2498 0.2498 0.2343 0.2438 0.1956
0.1910 0.1803 0.1660 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.13856412
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400090.06964326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49564835
PAW double counting = 61725.84100712 -60104.27436521
entropy T*S EENTRO = 0.00574471
eigenvalues EBANDS = -2281.22426556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92724402 eV
energy without entropy = -415.93298873 energy(sigma->0) = -415.92915893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.1976108E+00 (-0.1828129E-02)
number of electron 674.0000009 magnetization 1.0945417
augmentation part 200.0048040 magnetization 1.0465744
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.540281 electrons x Angstroem
Tr[quadrupol] -14409.011341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008540 eV
added-field ion interaction -43.539103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32398E+00 rms(broyden)= 0.32398E+00
rms(prec ) = 0.41454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
20.5526 2.4085 2.4085 1.5647 1.5647 1.6817 1.6817 1.4358 0.9307 0.9307
0.8318 0.8318 0.7074 0.7074 0.6324 0.6324 0.5509 0.5509 0.3813 0.3813
0.3883 0.3883 0.1228 0.3102 0.3064 0.2531 0.2517 0.2517 0.2343 0.1910
0.1956 0.2172 0.1803 0.1660 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.10455224
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400078.89251632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15247620
PAW double counting = 61734.33123849 -60112.95285388
entropy T*S EENTRO = 0.00427479
eigenvalues EBANDS = -2293.03209207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12485483 eV
energy without entropy = -416.12912962 energy(sigma->0) = -416.12627976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.8260038E-01 (-0.8122800E-03)
number of electron 674.0000009 magnetization 1.0427204
augmentation part 200.0302399 magnetization 1.0949875
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.512764 electrons x Angstroem
Tr[quadrupol] -14408.647708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007692 eV
added-field ion interaction -39.791752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29215E+00 rms(broyden)= 0.29215E+00
rms(prec ) = 0.37664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
21.2646 2.5310 2.5310 1.5664 1.5664 1.7507 1.7507 1.4608 0.9959 0.9959
0.7035 0.7035 0.7952 0.7952 0.6973 0.6973 0.5860 0.5860 0.3813 0.3813
0.4086 0.4086 0.3637 0.1228 0.3016 0.2991 0.2342 0.2486 0.2486 0.2501
0.1956 0.1910 0.1803 0.1660 0.1689 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.85275150
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400065.22761270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96607387
PAW double counting = 61739.29221691 -60118.03144303
entropy T*S EENTRO = 0.00374584
eigenvalues EBANDS = -2310.22325330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20745520 eV
energy without entropy = -416.21120104 energy(sigma->0) = -416.20870381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.1541770E+00 (-0.8091827E-03)
number of electron 674.0000009 magnetization 1.0173665
augmentation part 200.0556067 magnetization 1.0786642
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.439454 electrons x Angstroem
Tr[quadrupol] -14407.726652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005650 eV
added-field ion interaction -34.102681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24736E+00 rms(broyden)= 0.24736E+00
rms(prec ) = 0.32288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
22.1092 2.6974 2.6974 1.5824 1.5824 1.6810 1.6810 1.4553 1.0565 1.0565
0.8506 0.8506 0.7008 0.7008 0.7295 0.7295 0.5792 0.5792 0.4924 0.4924
0.3814 0.3814 0.3674 0.3514 0.1228 0.3025 0.2797 0.2342 0.2493 0.2493
0.2453 0.1956 0.1910 0.1803 0.1698 0.1660 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.54386448
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400041.88257417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69147230
PAW double counting = 61746.41276146 -60125.27125862
entropy T*S EENTRO = 0.00330170
eigenvalues EBANDS = -2339.01926508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36163223 eV
energy without entropy = -416.36493393 energy(sigma->0) = -416.36273280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.1329800E+00 (-0.5439720E-03)
number of electron 674.0000009 magnetization 1.1296776
augmentation part 200.0751315 magnetization 1.1842894
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.378662 electrons x Angstroem
Tr[quadrupol] -14407.220703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004195 eV
added-field ion interaction -21.476618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22417E+00 rms(broyden)= 0.22417E+00
rms(prec ) = 0.29475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
22.4365 2.7365 2.7365 1.5891 1.5891 1.6383 1.6383 1.4838 1.1000 1.1000
0.9324 0.9324 0.7012 0.7012 0.7486 0.7486 0.5954 0.5954 0.5130 0.5130
0.3814 0.3814 0.3683 0.3683 0.1228 0.3059 0.2994 0.2727 0.2506 0.2506
0.2342 0.2405 0.1956 0.1910 0.1803 0.1695 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.17138180
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -400021.85076712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47120799
PAW double counting = 61747.53841130 -60126.44002977
entropy T*S EENTRO = 0.00271998
eigenvalues EBANDS = -2371.54760214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49461225 eV
energy without entropy = -416.49733223 energy(sigma->0) = -416.49551891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.1195588E+00 (-0.5789252E-03)
number of electron 674.0000009 magnetization 1.3324292
augmentation part 200.0942844 magnetization 1.3443509
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.277077 electrons x Angstroem
Tr[quadrupol] -14406.222358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002246 eV
added-field ion interaction -12.408282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21679E+00 rms(broyden)= 0.21679E+00
rms(prec ) = 0.29228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
22.5630 2.7883 2.7883 1.5918 1.5918 1.7005 1.6047 1.6047 1.1885 1.1885
0.9515 0.9515 0.7924 0.7924 0.7043 0.7043 0.6322 0.6322 0.5632 0.5632
0.3813 0.3813 0.4040 0.4040 0.3574 0.1228 0.3004 0.2916 0.2533 0.2497
0.2497 0.2342 0.2411 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24166738
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399996.99368069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26825842
PAW double counting = 61746.34622354 -60125.25681432
entropy T*S EENTRO = 0.00244399
eigenvalues EBANDS = -2405.38233513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61417109 eV
energy without entropy = -416.61661508 energy(sigma->0) = -416.61498575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.1047218E+00 (-0.6274741E-03)
number of electron 674.0000009 magnetization 1.5394238
augmentation part 200.1123368 magnetization 1.4694817
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.200215 electrons x Angstroem
Tr[quadrupol] -14404.722981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction -10.758279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16111E+00 rms(broyden)= 0.16111E+00
rms(prec ) = 0.21357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
22.5675 2.8532 2.8532 1.9890 1.5942 1.5942 1.7236 1.7236 1.2118 1.2118
0.9856 0.9856 0.8315 0.8315 0.7042 0.7042 0.6842 0.6842 0.5983 0.5983
0.3813 0.3813 0.4128 0.3940 0.3940 0.1228 0.3213 0.3013 0.2897 0.2502
0.2502 0.2482 0.2341 0.2379 0.1956 0.1910 0.1803 0.1695 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89274356
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399967.19932859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05983388
PAW double counting = 61745.41018190 -60124.32726157
entropy T*S EENTRO = 0.00207736
eigenvalues EBANDS = -2436.71720513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71889288 eV
energy without entropy = -416.72097024 energy(sigma->0) = -416.71958533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) :-0.2993988E+00 (-0.1401539E-02)
number of electron 674.0000009 magnetization 1.5970138
augmentation part 200.1423126 magnetization 1.4098328
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.034177 electrons x Angstroem
Tr[quadrupol] -14402.233994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.734475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10730E+00 rms(broyden)= 0.10730E+00
rms(prec ) = 0.14048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
22.4972 3.0844 3.0844 2.3726 1.5951 1.5951 1.7212 1.7212 1.2408 1.2408
0.9993 0.9993 0.8282 0.8282 0.7039 0.7039 0.7132 0.7132 0.6203 0.6203
0.3813 0.3813 0.4445 0.4445 0.3604 0.3604 0.1228 0.3284 0.3015 0.2847
0.2503 0.2503 0.2464 0.2342 0.2378 0.1956 0.1910 0.1803 0.1695 0.1659
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91768610
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399914.93205405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61426555
PAW double counting = 61745.31084258 -60124.24270466
entropy T*S EENTRO = 0.00235161
eigenvalues EBANDS = -2497.84874456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01829172 eV
energy without entropy = -417.02064334 energy(sigma->0) = -417.01907559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12292
total energy-change (2. order) :-0.1984631E+00 (-0.1027867E-02)
number of electron 674.0000009 magnetization 1.4420771
augmentation part 200.1621425 magnetization 1.1763740
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.083862 electrons x Angstroem
Tr[quadrupol] -14400.234281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 7.508768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70319E-01 rms(broyden)= 0.70315E-01
rms(prec ) = 0.85675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
22.5365 3.3086 3.3086 2.6086 1.5956 1.5956 1.6448 1.6448 1.1792 1.1792
0.9923 0.9923 0.8869 0.8869 0.7037 0.7037 0.7837 0.7837 0.6170 0.6170
0.5316 0.5316 0.3813 0.3813 0.3957 0.3957 0.3552 0.1228 0.3031 0.2988
0.2734 0.2509 0.2509 0.2422 0.2340 0.2370 0.1956 0.1910 0.1803 0.1695
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16075765
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399869.07126623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30264732
PAW double counting = 61747.34613691 -60126.29001112
entropy T*S EENTRO = 0.00247627
eigenvalues EBANDS = -2552.82756134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21675481 eV
energy without entropy = -417.21923109 energy(sigma->0) = -417.21758024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.1016384E+00 (-0.4386166E-03)
number of electron 674.0000009 magnetization 1.3450671
augmentation part 200.1783351 magnetization 1.0823321
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.183880 electrons x Angstroem
Tr[quadrupol] -14398.832307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 9.331910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74005E-01 rms(broyden)= 0.74003E-01
rms(prec ) = 0.10007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
22.4871 4.0730 3.0305 3.0305 1.5956 1.5956 1.5376 1.5376 1.4833 1.3029
1.3029 0.9675 0.9675 0.8824 0.7875 0.7875 0.7036 0.7036 0.6617 0.6617
0.5534 0.5534 0.3813 0.3813 0.4066 0.4066 0.3724 0.1228 0.3428 0.3006
0.2951 0.2675 0.2510 0.2510 0.2427 0.2342 0.2367 0.1956 0.1910 0.1803
0.1695 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98311616
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399843.33705904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14177699
PAW double counting = 61751.13767274 -60130.13037974
entropy T*S EENTRO = 0.00241618
eigenvalues EBANDS = -2580.27600221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31839321 eV
energy without entropy = -417.32080939 energy(sigma->0) = -417.31919860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12426
total energy-change (2. order) :-0.6557077E-01 (-0.9610536E-03)
number of electron 674.0000009 magnetization 1.1530826
augmentation part 200.2013080 magnetization 0.8842482
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.269676 electrons x Angstroem
Tr[quadrupol] -14397.204476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002128 eV
added-field ion interaction 21.732145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47497E-01 rms(broyden)= 0.47493E-01
rms(prec ) = 0.49268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
22.4068 7.2093 2.7846 2.7846 2.1047 1.5953 1.5953 1.6414 1.6414 1.1908
1.1908 0.9821 0.9821 0.8697 0.7955 0.7955 0.7036 0.7036 0.6718 0.6718
0.6242 0.6242 0.3813 0.3813 0.4450 0.4112 0.4112 0.3594 0.1228 0.3183
0.3007 0.2925 0.2632 0.2512 0.2512 0.2341 0.2412 0.2374 0.1956 0.1910
0.1803 0.1695 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.38221249
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399803.90952556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98819221
PAW double counting = 61764.63895167 -60143.77426597
entropy T*S EENTRO = 0.00207249
eigenvalues EBANDS = -2631.87166701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38396397 eV
energy without entropy = -417.38603646 energy(sigma->0) = -417.38465480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.9839788E-01 (-0.5834674E-03)
number of electron 674.0000009 magnetization 0.4096400
augmentation part 200.2075033 magnetization 0.1650842
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.309985 electrons x Angstroem
Tr[quadrupol] -14396.241716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002811 eV
added-field ion interaction 27.755124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57887E-01 rms(broyden)= 0.57885E-01
rms(prec ) = 0.65431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
23.1775 5.9682 2.8356 2.3258 1.5317 1.5317 1.4412 1.4412 1.0404 1.0404
1.0553 1.0553 0.8986 0.8986 0.7003 0.7003 0.6183 0.5953 0.5953 0.4774
0.4774 0.0820 0.3747 0.3747 0.3447 0.3074 0.1670 0.1679 0.1704 0.1804
0.1929 0.1951 0.2949 0.2861 0.2643 0.2643 0.2531 0.2359 0.2359 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.40450755
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399782.16998667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85421738
PAW double counting = 61773.20646145 -60152.41517283
entropy T*S EENTRO = 0.00177362
eigenvalues EBANDS = -2659.52422806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48236185 eV
energy without entropy = -417.48413547 energy(sigma->0) = -417.48295306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12193
total energy-change (2. order) : 0.1134476E-01 (-0.8511937E-03)
number of electron 674.0000009 magnetization 0.4992764
augmentation part 200.1870113 magnetization 0.4261403
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.197255 electrons x Angstroem
Tr[quadrupol] -14397.552604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001138 eV
added-field ion interaction 20.015714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22189E-01 rms(broyden)= 0.22184E-01
rms(prec ) = 0.23663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
22.9735 7.1343 2.8672 2.2267 1.5426 1.5426 1.4603 1.4603 1.3817 1.3817
0.8894 0.8894 0.9659 0.9659 0.7032 0.7032 0.6168 0.6168 0.5185 0.5185
0.5250 0.4517 0.0828 0.3763 0.3582 0.3340 0.1669 0.1679 0.1705 0.1804
0.1930 0.1950 0.2935 0.2883 0.2846 0.2731 0.2530 0.2475 0.2356 0.2356
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.66677048
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399811.20072454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92442663
PAW double counting = 61767.38312706 -60146.54705742
entropy T*S EENTRO = 0.00166658
eigenvalues EBANDS = -2622.85929160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47101709 eV
energy without entropy = -417.47268367 energy(sigma->0) = -417.47157262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.7037895E-01 (-0.2132869E-03)
number of electron 674.0000009 magnetization 0.4447996
augmentation part 200.1780752 magnetization 0.3584430
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.214576 electrons x Angstroem
Tr[quadrupol] -14397.164538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction 21.773302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20428E-01 rms(broyden)= 0.20427E-01
rms(prec ) = 0.21372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
22.8832 8.5297 2.8610 1.5395 1.5395 2.0208 1.8705 1.8705 1.3931 1.3931
0.9890 0.9890 0.8864 0.8864 0.7237 0.7237 0.6376 0.6376 0.5923 0.5923
0.5043 0.4561 0.4561 0.0908 0.3724 0.3674 0.3289 0.1668 0.1681 0.1711
0.1803 0.1941 0.1941 0.2961 0.2961 0.2801 0.2588 0.2588 0.2353 0.2353
0.2459 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.42415005
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399805.79089587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86825713
PAW double counting = 61769.13828382 -60148.26934393
entropy T*S EENTRO = 0.00152831
eigenvalues EBANDS = -2630.07344127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54139605 eV
energy without entropy = -417.54292435 energy(sigma->0) = -417.54190548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.5035261E-01 (-0.2094516E-03)
number of electron 674.0000009 magnetization 0.2800054
augmentation part 200.1685394 magnetization 0.2056024
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.209829 electrons x Angstroem
Tr[quadrupol] -14396.930412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001288 eV
added-field ion interaction 21.291666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24792E-01 rms(broyden)= 0.24791E-01
rms(prec ) = 0.29409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
22.9797 9.7431 2.8265 2.2110 2.2110 1.5114 1.5114 1.6067 1.4260 1.4260
1.0421 1.0421 0.8835 0.8835 0.7475 0.7475 0.6625 0.6625 0.5850 0.5850
0.5235 0.4659 0.4659 0.0942 0.3979 0.3716 0.3505 0.3250 0.1669 0.1680
0.1711 0.1803 0.1941 0.1941 0.2957 0.2957 0.2751 0.2597 0.2597 0.2352
0.2352 0.2421 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.94257267
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399804.59551810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83569691
PAW double counting = 61768.79428975 -60147.88484452
entropy T*S EENTRO = 0.00139880
eigenvalues EBANDS = -2630.84540987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59174866 eV
energy without entropy = -417.59314746 energy(sigma->0) = -417.59221492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10689
total energy-change (2. order) :-0.3421707E-01 (-0.6230069E-04)
number of electron 674.0000009 magnetization 0.1520961
augmentation part 200.1684185 magnetization 0.1038719
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.205478 electrons x Angstroem
Tr[quadrupol] -14396.533431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction 14.106374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22628E-01 rms(broyden)= 0.22628E-01
rms(prec ) = 0.30931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
23.0934 10.7637 2.8216 2.4131 2.4131 1.4926 1.4926 1.4637 1.4637 1.4325
1.0716 1.0716 0.8905 0.8905 0.8428 0.8428 0.6833 0.6833 0.6024 0.6024
0.5072 0.5072 0.4865 0.4865 0.0939 0.3791 0.3654 0.3470 0.1670 0.1679
0.1710 0.1803 0.1941 0.1941 0.3119 0.2952 0.2952 0.2752 0.2596 0.2596
0.2353 0.2353 0.2421 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.75733362
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399804.10966816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80026945
PAW double counting = 61766.63264021 -60145.71044451
entropy T*S EENTRO = 0.00138275
eigenvalues EBANDS = -2624.15754481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62596573 eV
energy without entropy = -417.62734848 energy(sigma->0) = -417.62642665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.3855682E-01 (-0.5316733E-04)
number of electron 674.0000009 magnetization 0.1769929
augmentation part 200.1706311 magnetization 0.1526142
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.190693 electrons x Angstroem
Tr[quadrupol] -14396.623643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction 15.367206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28994E-01 rms(broyden)= 0.28994E-01
rms(prec ) = 0.42202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
18.2958 10.0454 2.7277 2.2589 2.2589 1.6874 1.6874 1.1997 1.1997 1.2083
0.8152 0.8152 0.8400 0.8400 0.7722 0.7722 0.5791 0.5791 0.5372 0.5372
0.4978 0.0554 0.4120 0.3731 0.3600 0.3275 0.1657 0.1709 0.1681 0.1795
0.1958 0.2169 0.2987 0.2987 0.2906 0.2730 0.2567 0.2340 0.2457 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.01833746
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399804.35412728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75931031
PAW double counting = 61764.40844558 -60143.48489973
entropy T*S EENTRO = 0.00143544
eigenvalues EBANDS = -2625.17309004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66452255 eV
energy without entropy = -417.66595799 energy(sigma->0) = -417.66500103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.3579568E-01 (-0.4331679E-04)
number of electron 674.0000009 magnetization 0.1903476
augmentation part 200.1718381 magnetization 0.1582483
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.184010 electrons x Angstroem
Tr[quadrupol] -14396.623705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000991 eV
added-field ion interaction 15.377634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24267E-01 rms(broyden)= 0.24267E-01
rms(prec ) = 0.35268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
18.1276 10.5744 2.7291 1.7279 1.7279 2.1961 2.1961 1.7959 1.2379 1.2379
0.8183 0.8183 0.8364 0.8364 0.7860 0.7860 0.6202 0.6202 0.5573 0.5232
0.5109 0.5109 0.0554 0.3834 0.3668 0.3494 0.3226 0.1657 0.1708 0.1680
0.1794 0.1956 0.2169 0.2985 0.2946 0.2836 0.2341 0.2544 0.2659 0.2453
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02883840
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399804.62907978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72483462
PAW double counting = 61763.45137273 -60142.52812687
entropy T*S EENTRO = 0.00143090
eigenvalues EBANDS = -2624.90965392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70031823 eV
energy without entropy = -417.70174912 energy(sigma->0) = -417.70079519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.2551023E-01 (-0.2822260E-04)
number of electron 674.0000009 magnetization 0.1260686
augmentation part 200.1717697 magnetization 0.0896045
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.172340 electrons x Angstroem
Tr[quadrupol] -14396.675007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000869 eV
added-field ion interaction 13.888227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19425E-01 rms(broyden)= 0.19425E-01
rms(prec ) = 0.27030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
18.2195 10.9659 2.7496 1.7196 1.7196 2.3330 2.0628 2.0628 1.2516 1.2516
0.8954 0.8954 0.8034 0.8034 0.8378 0.8378 0.6237 0.5880 0.5880 0.5281
0.5281 0.0506 0.4996 0.4339 0.3835 0.3647 0.3454 0.3101 0.2969 0.2964
0.1659 0.1706 0.1684 0.1796 0.1953 0.2133 0.2688 0.2603 0.2543 0.2454
0.2406 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.53955341
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399806.66128683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70194477
PAW double counting = 61762.63492804 -60141.71144616
entropy T*S EENTRO = 0.00153766
eigenvalues EBANDS = -2621.39112505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72582846 eV
energy without entropy = -417.72736611 energy(sigma->0) = -417.72634101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.1081341E-01 (-0.1650028E-04)
number of electron 674.0000009 magnetization 0.0209920
augmentation part 200.1724075 magnetization -0.0066537
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.160050 electrons x Angstroem
Tr[quadrupol] -14396.805010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction 12.897805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12653E-01 rms(broyden)= 0.12652E-01
rms(prec ) = 0.17396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
18.7096 10.9863 2.6092 2.6092 2.1212 2.1212 1.6078 1.6078 1.4107 1.4107
0.9502 0.9502 0.8909 0.8909 0.8149 0.8149 0.5638 0.5638 0.6524 0.6010
0.6010 0.0469 0.4976 0.4848 0.3896 0.3695 0.3550 0.3259 0.1658 0.1702
0.1689 0.1796 0.1950 0.2111 0.3054 0.2953 0.2902 0.2692 0.2541 0.2496
0.2447 0.2404 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.54925095
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399809.24685361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69225213
PAW double counting = 61761.74989199 -60140.82962849
entropy T*S EENTRO = 0.00149892
eigenvalues EBANDS = -2617.81311947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73664186 eV
energy without entropy = -417.73814079 energy(sigma->0) = -417.73714150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.5531650E-02 (-0.1726572E-04)
number of electron 674.0000009 magnetization -0.0166155
augmentation part 200.1731040 magnetization -0.0220720
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.143599 electrons x Angstroem
Tr[quadrupol] -14396.937099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 10.715156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92884E-02 rms(broyden)= 0.92882E-02
rms(prec ) = 0.13152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
18.9096 10.9307 2.7928 2.7928 1.6028 1.6028 2.1992 2.0040 1.4277 1.4277
1.2480 0.9235 0.9235 0.8332 0.8332 0.7479 0.7479 0.5911 0.5911 0.5916
0.5916 0.0483 0.4842 0.4842 0.4950 0.3857 0.3741 0.3494 0.3203 0.1657
0.1699 0.1687 0.1796 0.1949 0.2112 0.2972 0.2972 0.2856 0.2689 0.2541
0.2347 0.2404 0.2447 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.36674795
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399812.65177478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68969674
PAW double counting = 61760.84704379 -60139.93085122
entropy T*S EENTRO = 0.00153996
eigenvalues EBANDS = -2612.22464166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74217351 eV
energy without entropy = -417.74371347 energy(sigma->0) = -417.74268683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9398
total energy-change (2. order) :-0.2812265E-02 (-0.8035126E-05)
number of electron 674.0000009 magnetization 0.0045975
augmentation part 200.1730903 magnetization 0.0091856
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.133930 electrons x Angstroem
Tr[quadrupol] -14397.037803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 9.594093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67981E-02 rms(broyden)= 0.67979E-02
rms(prec ) = 0.96520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
14.2632 8.6123 2.7882 2.3694 1.4445 1.4445 1.9381 1.9381 1.7285 1.1411
1.1411 0.8465 0.8465 0.8139 0.6833 0.6833 0.5741 0.5741 0.5643 0.5643
0.0323 0.3948 0.3665 0.3609 0.3409 0.1690 0.1690 0.1657 0.1802 0.3237
0.2036 0.3065 0.2939 0.2751 0.2699 0.2555 0.2462 0.2440 0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24576369
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399815.03169290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69072686
PAW double counting = 61760.44465393 -60139.52877642
entropy T*S EENTRO = 0.00156341
eigenvalues EBANDS = -2608.72729006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74498578 eV
energy without entropy = -417.74654919 energy(sigma->0) = -417.74550692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9062
total energy-change (2. order) :-0.2969032E-02 (-0.7955911E-05)
number of electron 674.0000009 magnetization -0.0006065
augmentation part 200.1723747 magnetization -0.0004196
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.128911 electrons x Angstroem
Tr[quadrupol] -14397.148578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction 9.234554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25528E-02 rms(broyden)= 0.25521E-02
rms(prec ) = 0.27705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
14.2779 8.8749 2.9866 2.3393 2.1642 2.1642 1.4552 1.4552 1.5532 1.1475
1.1475 0.8615 0.8615 0.8189 0.6732 0.6732 0.6292 0.6292 0.5665 0.5665
0.0309 0.4459 0.3885 0.3760 0.3558 0.1690 0.1690 0.1657 0.1803 0.2030
0.3292 0.3257 0.3051 0.2939 0.2357 0.2367 0.2440 0.2459 0.2546 0.2683
0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88626233
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399817.16954838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69323603
PAW double counting = 61760.04626600 -60139.12497617
entropy T*S EENTRO = 0.00158806
eigenvalues EBANDS = -2606.24084840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74795481 eV
energy without entropy = -417.74954287 energy(sigma->0) = -417.74848416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7611
total energy-change (2. order) :-0.1213288E-02 (-0.2644592E-05)
number of electron 674.0000009 magnetization -0.0042968
augmentation part 200.1718175 magnetization -0.0027089
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.124318 electrons x Angstroem
Tr[quadrupol] -14397.024953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction 5.567286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21141E-02 rms(broyden)= 0.21139E-02
rms(prec ) = 0.25180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
14.3358 9.1946 3.2940 2.3634 2.3634 2.2712 1.4630 1.4630 1.5922 1.2160
1.2160 0.9967 0.8759 0.8759 0.8160 0.6805 0.6805 0.5931 0.5676 0.5676
0.5178 0.0312 0.3912 0.3746 0.3552 0.3535 0.1693 0.1693 0.1658 0.1802
0.1999 0.3188 0.3081 0.3001 0.2965 0.2343 0.2367 0.2440 0.2458 0.2544
0.2677 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21902888
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399818.15867436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69399946
PAW double counting = 61760.34982985 -60139.42980227
entropy T*S EENTRO = 0.00154806
eigenvalues EBANDS = -2601.58516344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74916810 eV
energy without entropy = -417.75071616 energy(sigma->0) = -417.74968412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8033
total energy-change (2. order) :-0.1734030E-02 (-0.5038998E-05)
number of electron 674.0000009 magnetization -0.0052475
augmentation part 200.1718366 magnetization -0.0031830
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.121181 electrons x Angstroem
Tr[quadrupol] -14397.023648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction 4.342135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14609E-02 rms(broyden)= 0.14607E-02
rms(prec ) = 0.17496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
14.3627 9.5727 3.4042 2.4459 2.4459 2.2208 1.4614 1.4614 1.4131 1.4131
1.3058 1.3058 0.8778 0.8778 0.8202 0.6643 0.6643 0.0313 0.5671 0.5671
0.5921 0.5316 0.5316 0.3958 0.3737 0.3533 0.3383 0.1690 0.1690 0.1658
0.1802 0.1994 0.3206 0.3015 0.2865 0.2865 0.2341 0.2367 0.2439 0.2457
0.2549 0.2739 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99390072
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399819.10871210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69391468
PAW double counting = 61760.42031779 -60139.50045981
entropy T*S EENTRO = 0.00157074
eigenvalues EBANDS = -2599.41149987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75090213 eV
energy without entropy = -417.75247287 energy(sigma->0) = -417.75142571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7248
total energy-change (2. order) :-0.9682837E-03 (-0.2020111E-05)
number of electron 674.0000009 magnetization -0.0006650
augmentation part 200.1721712 magnetization 0.0004792
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.119846 electrons x Angstroem
Tr[quadrupol] -14397.029313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 3.936729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83464E-03 rms(broyden)= 0.83429E-03
rms(prec ) = 0.99564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
14.3693 9.6268 3.7684 2.4432 2.4432 2.2056 1.4744 1.4744 1.6462 1.6462
1.2090 1.2090 0.8752 0.8752 0.8212 0.6911 0.6911 0.7168 0.0311 0.5656
0.5656 0.5724 0.5724 0.3954 0.3709 0.3709 0.3505 0.3444 0.1691 0.1691
0.1658 0.1803 0.1992 0.3236 0.2992 0.2310 0.2367 0.2454 0.2464 0.2472
0.2858 0.2757 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58850333
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399819.46501885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69301557
PAW double counting = 61760.43950173 -60139.52081190
entropy T*S EENTRO = 0.00156338
eigenvalues EBANDS = -2598.64868939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75187041 eV
energy without entropy = -417.75343380 energy(sigma->0) = -417.75239154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6235
total energy-change (2. order) :-0.6381256E-03 (-0.1092679E-05)
number of electron 674.0000009 magnetization 0.0059402
augmentation part 200.1722479 magnetization 0.0059468
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.118735 electrons x Angstroem
Tr[quadrupol] -14397.052483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction 3.900246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75783E-03 rms(broyden)= 0.75750E-03
rms(prec ) = 0.95995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
11.7682 6.4260 3.4580 2.5159 2.2091 1.8465 1.4127 1.4127 0.9105 0.9105
1.0359 0.8696 0.8696 0.8055 0.8055 0.8384 0.6921 0.0308 0.6034 0.5559
0.5559 0.4924 0.4614 0.3867 0.1656 0.1779 0.1691 0.3535 0.3535 0.3214
0.2180 0.2966 0.2263 0.2384 0.2384 0.2474 0.2853 0.2722 0.2722 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55202833
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399819.82356711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69269693
PAW double counting = 61760.35821907 -60139.43935237
entropy T*S EENTRO = 0.00157628
eigenvalues EBANDS = -2598.25417539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75250854 eV
energy without entropy = -417.75408482 energy(sigma->0) = -417.75303397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5841
total energy-change (2. order) :-0.4243204E-03 (-0.6772222E-06)
number of electron 674.0000009 magnetization 0.0085397
augmentation part 200.1721588 magnetization 0.0071783
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.117976 electrons x Angstroem
Tr[quadrupol] -14397.084056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 4.227288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10057E-02 rms(broyden)= 0.10054E-02
rms(prec ) = 0.13261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
11.6931 6.7165 3.6299 2.7234 2.2327 1.8316 1.6702 1.6702 0.9219 0.9219
1.0617 0.8551 0.8551 0.8721 0.8163 0.8163 0.0274 0.6934 0.6244 0.6101
0.5547 0.5547 0.4555 0.3910 0.3910 0.1779 0.1656 0.1691 0.3563 0.3412
0.2157 0.3205 0.2266 0.2386 0.2386 0.2969 0.2468 0.2848 0.2673 0.2726
0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87907608
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399820.05014740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69258058
PAW double counting = 61760.35657822 -60139.43752040
entropy T*S EENTRO = 0.00156874
eigenvalues EBANDS = -2598.35513440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75293286 eV
energy without entropy = -417.75450160 energy(sigma->0) = -417.75345577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5378
total energy-change (2. order) :-0.3077852E-03 (-0.5177350E-06)
number of electron 674.0000009 magnetization 0.0082818
augmentation part 200.1721194 magnetization 0.0061644
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117221 electrons x Angstroem
Tr[quadrupol] -14397.119415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 4.549995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85026E-03 rms(broyden)= 0.84999E-03
rms(prec ) = 0.11157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
11.7260 7.0702 4.1196 2.4224 2.4224 1.8194 1.8194 1.8037 0.9341 0.9341
1.0602 0.8707 0.8707 0.8150 0.8150 0.8462 0.8462 0.6802 0.0247 0.6192
0.5548 0.5548 0.4397 0.4397 0.1778 0.1656 0.1691 0.3863 0.3667 0.3509
0.2141 0.3268 0.3196 0.2968 0.2285 0.2316 0.2405 0.2468 0.2743 0.2743
0.2675 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.20178775
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399820.30531037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69250739
PAW double counting = 61760.28040894 -60139.36075921
entropy T*S EENTRO = 0.00156665
eigenvalues EBANDS = -2598.42350752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75324065 eV
energy without entropy = -417.75480730 energy(sigma->0) = -417.75376286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4157
total energy-change (2. order) :-0.9595812E-04 (-0.1916024E-06)
number of electron 674.0000009 magnetization 0.0057955
augmentation part 200.1721397 magnetization 0.0037133
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.116727 electrons x Angstroem
Tr[quadrupol] -14397.149134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction 4.879097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52308E-03 rms(broyden)= 0.52263E-03
rms(prec ) = 0.63852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
11.7262 7.0967 4.3651 2.4830 2.4830 1.8104 1.8104 1.8099 0.9631 0.9631
0.8761 0.8761 0.9984 0.9984 0.8341 0.8341 0.8563 0.7451 0.0265 0.5999
0.5882 0.5520 0.5520 0.4522 0.3911 0.3911 0.3641 0.1778 0.1656 0.1691
0.3428 0.2099 0.3214 0.2267 0.2295 0.2976 0.2925 0.2416 0.2469 0.2579
0.2724 0.2724 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53089357
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399820.47347767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69251130
PAW double counting = 61760.21279575 -60139.29294854
entropy T*S EENTRO = 0.00157448
eigenvalues EBANDS = -2598.58475120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75333660 eV
energy without entropy = -417.75491108 energy(sigma->0) = -417.75386143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.5398666E-04 (-0.7512419E-07)
number of electron 674.0000009 magnetization 0.0028306
augmentation part 200.1721843 magnetization 0.0013134
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.116422 electrons x Angstroem
Tr[quadrupol] -14397.173569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 5.213676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38038E-03 rms(broyden)= 0.37979E-03
rms(prec ) = 0.49096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
11.8407 7.2097 4.2778 3.0300 2.3975 1.8933 1.7821 1.7821 1.0104 1.0104
1.1722 1.0570 0.8794 0.8794 0.8182 0.8182 0.8310 0.8310 0.7162 0.0287
0.6312 0.5546 0.5546 0.4474 0.4474 0.3899 0.3699 0.3699 0.1777 0.1656
0.1692 0.1958 0.3420 0.3193 0.2190 0.2268 0.2965 0.2925 0.2420 0.2467
0.2553 0.2735 0.2642 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.86547469
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399820.54523928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69234643
PAW double counting = 61760.15016976 -60139.23024203
entropy T*S EENTRO = 0.00157167
eigenvalues EBANDS = -2598.84753754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75339059 eV
energy without entropy = -417.75496226 energy(sigma->0) = -417.75391448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4159
total energy-change (2. order) :-0.4298674E-04 (-0.1140209E-06)
number of electron 674.0000009 magnetization 0.0015021
augmentation part 200.1722668 magnetization 0.0006138
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.116257 electrons x Angstroem
Tr[quadrupol] -14397.194353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 5.553194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20968E-03 rms(broyden)= 0.20860E-03
rms(prec ) = 0.26570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
10.3887 7.6890 3.8492 2.4459 2.0322 2.0322 1.7852 1.7852 1.2524 1.0603
1.0603 0.8486 0.6710 0.6710 0.7579 0.7579 0.0379 0.6567 0.5989 0.5989
0.4607 0.4607 0.1692 0.1655 0.3981 0.3823 0.1919 0.3652 0.3522 0.3241
0.3166 0.2222 0.2302 0.2929 0.2929 0.2463 0.2475 0.2653 0.2653 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.20499314
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399820.54695348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69203486
PAW double counting = 61760.11264621 -60139.19280157
entropy T*S EENTRO = 0.00157506
eigenvalues EBANDS = -2599.18499352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75343358 eV
energy without entropy = -417.75500864 energy(sigma->0) = -417.75395860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3013
total energy-change (2. order) :-0.4260590E-05 (-0.3959622E-07)
number of electron 674.0000009 magnetization 0.0015021
augmentation part 200.1722668 magnetization 0.0006138
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.115921 electrons x Angstroem
Tr[quadrupol] -14397.218673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction 5.882991 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53479288
Ewald energy TEWEN = 349965.20943240
-Hartree energ DENC = -399820.63920912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69211004
PAW double counting = 61760.11391219 -60139.19403961
entropy T*S EENTRO = 0.00157376
eigenvalues EBANDS = -2599.42264369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75343784 eV
energy without entropy = -417.75501159 energy(sigma->0) = -417.75396242
--------------------------------------------------------------------------------------------------------
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 -73.9612 2 -73.9584 3 -73.9632 4 -73.9540 5 -73.9602
6 -73.9391 7 -73.9573 8 -73.9599 9 -73.9385 10 -73.9548
11 -73.9548 12 -73.9549 13 -73.9402 14 -73.9515 15 -73.9558
16 -73.9423 17 -74.4701 18 -74.4652 19 -74.4744 20 -74.4600
21 -74.4670 22 -74.4623 23 -74.4653 24 -74.4399 25 -74.4718
26 -74.4762 27 -74.4598 28 -74.4439 29 -74.4850 30 -74.4752
31 -74.4390 32 -74.4789 33 -74.4538 34 -74.4383 35 -74.4708
36 -74.4520 37 -74.4456 38 -74.4532 39 -74.4540 40 -74.4471
41 -74.4535 42 -74.4640 43 -74.4622 44 -74.4547 45 -74.4536
46 -74.4585 47 -74.4558 48 -74.4452 49 -74.0128 50 -73.9187
51 -74.2238 52 -73.9286 53 -73.9341 54 -73.9510 55 -73.9286
56 -73.9630 57 -73.9219 58 -73.9289 59 -73.9451 60 -73.9573
61 -73.9608 62 -73.9435 63 -73.9682 64 -73.9584 65 -41.1423
66 -40.9437 67 -39.9977 68 -40.6294 69 -77.7802 70 -77.1835
71 -75.9725 72 -76.1272 73 -94.4058
E-fermi : -0.2877 XC(G=0): -5.1747 alpha+bet : -5.3751
Fermi energy: -0.2876730835
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8733 1.00000
2 -22.2466 1.00000
3 -21.5294 1.00000
4 -20.3823 1.00000
5 -10.2854 1.00000
6 -9.9002 1.00000
7 -9.8562 1.00000
8 -9.5051 1.00000
9 -8.5439 1.00000
10 -8.0684 1.00000
11 -8.0636 1.00000
12 -8.0616 1.00000
13 -8.0592 1.00000
14 -8.0533 1.00000
15 -8.0523 1.00000
16 -7.4860 1.00000
17 -7.3952 1.00000
18 -7.3615 1.00000
19 -7.1368 1.00000
20 -7.1285 1.00000
21 -7.1257 1.00000
22 -7.0162 1.00000
23 -6.9873 1.00000
24 -6.9840 1.00000
25 -6.9827 1.00000
26 -6.9726 1.00000
27 -6.9711 1.00000
28 -6.9692 1.00000
29 -6.9666 1.00000
30 -6.9658 1.00000
31 -6.6674 1.00000
32 -6.5244 1.00000
33 -6.5214 1.00000
34 -6.5075 1.00000
35 -6.2352 1.00000
36 -6.2247 1.00000
37 -6.2237 1.00000
38 -6.2211 1.00000
39 -6.2186 1.00000
40 -6.2178 1.00000
41 -6.2161 1.00000
42 -6.2132 1.00000
43 -6.2121 1.00000
44 -6.2107 1.00000
45 -6.2091 1.00000
46 -6.2078 1.00000
47 -6.2067 1.00000
48 -6.2060 1.00000
49 -6.2031 1.00000
50 -6.1626 1.00000
51 -6.1393 1.00000
52 -6.1246 1.00000
53 -6.1208 1.00000
54 -6.1111 1.00000
55 -6.0673 1.00000
56 -6.0602 1.00000
57 -6.0538 1.00000
58 -6.0533 1.00000
59 -6.0511 1.00000
60 -6.0454 1.00000
61 -5.9127 1.00000
62 -5.8659 1.00000
63 -5.8618 1.00000
64 -5.8608 1.00000
65 -5.8551 1.00000
66 -5.8505 1.00000
67 -5.7669 1.00000
68 -5.7382 1.00000
69 -5.7342 1.00000
70 -5.7332 1.00000
71 -5.7297 1.00000
72 -5.7292 1.00000
73 -5.6779 1.00000
74 -5.3905 1.00000
75 -5.3851 1.00000
76 -5.3828 1.00000
77 -5.3814 1.00000
78 -5.3798 1.00000
79 -5.3784 1.00000
80 -5.3125 1.00000
81 -5.2950 1.00000
82 -5.2910 1.00000
83 -5.2401 1.00000
84 -5.2265 1.00000
85 -5.2248 1.00000
86 -5.2235 1.00000
87 -5.2209 1.00000
88 -5.1988 1.00000
89 -5.1891 1.00000
90 -5.1882 1.00000
91 -5.1855 1.00000
92 -5.1825 1.00000
93 -5.1766 1.00000
94 -5.1732 1.00000
95 -4.9003 1.00000
96 -4.7947 1.00000
97 -4.7798 1.00000
98 -4.7768 1.00000
99 -4.7708 1.00000
100 -4.7682 1.00000
101 -4.7452 1.00000
102 -4.7252 1.00000
103 -4.7250 1.00000
104 -4.7207 1.00000
105 -4.7181 1.00000
106 -4.7158 1.00000
107 -4.7129 1.00000
108 -4.7104 1.00000
109 -4.7074 1.00000
110 -4.7062 1.00000
111 -4.7017 1.00000
112 -4.6951 1.00000
113 -4.6484 1.00000
114 -4.5842 1.00000
115 -4.5778 1.00000
116 -4.5758 1.00000
117 -4.5715 1.00000
118 -4.5697 1.00000
119 -4.5029 1.00000
120 -4.3107 1.00000
121 -4.2952 1.00000
122 -4.2922 1.00000
123 -4.2915 1.00000
124 -4.2838 1.00000
125 -4.2793 1.00000
126 -4.2773 1.00000
127 -4.2731 1.00000
128 -4.2633 1.00000
129 -4.2093 1.00000
130 -4.1968 1.00000
131 -4.1911 1.00000
132 -4.1783 1.00000
133 -4.1469 1.00000
134 -4.1335 1.00000
135 -4.1266 1.00000
136 -4.1224 1.00000
137 -4.1185 1.00000
138 -4.1156 1.00000
139 -4.0733 1.00000
140 -3.9887 1.00000
141 -3.9811 1.00000
142 -3.9752 1.00000
143 -3.9740 1.00000
144 -3.9705 1.00000
145 -3.9606 1.00000
146 -3.9575 1.00000
147 -3.9563 1.00000
148 -3.9438 1.00000
149 -3.8488 1.00000
150 -3.8474 1.00000
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152 -3.7483 1.00000
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154 -3.7419 1.00000
155 -3.7366 1.00000
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157 -3.6606 1.00000
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159 -3.6507 1.00000
160 -3.5140 1.00000
161 -3.4983 1.00000
162 -3.4970 1.00000
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164 -3.4928 1.00000
165 -3.4841 1.00000
166 -3.4227 1.00000
167 -3.4135 1.00000
168 -3.3980 1.00000
169 -3.3961 1.00000
170 -3.3858 1.00000
171 -3.3827 1.00000
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173 -3.3762 1.00000
174 -3.3347 1.00000
175 -3.3288 1.00000
176 -3.3194 1.00000
177 -3.3114 1.00000
178 -3.3050 1.00000
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180 -3.3007 1.00000
181 -3.2992 1.00000
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183 -3.2939 1.00000
184 -3.2931 1.00000
185 -3.2893 1.00000
186 -3.2872 1.00000
187 -3.2865 1.00000
188 -3.2834 1.00000
189 -3.2820 1.00000
190 -3.2802 1.00000
191 -3.2744 1.00000
192 -3.2721 1.00000
193 -3.2706 1.00000
194 -3.2478 1.00000
195 -3.1644 1.00000
196 -3.1632 1.00000
197 -3.1567 1.00000
198 -3.1543 1.00000
199 -3.1504 1.00000
200 -3.1466 1.00000
201 -3.1090 1.00000
202 -3.1025 1.00000
203 -3.0945 1.00000
204 -3.0814 1.00000
205 -3.0795 1.00000
206 -3.0570 1.00000
207 -3.0407 1.00000
208 -3.0032 1.00000
209 -3.0015 1.00000
210 -2.9934 1.00000
211 -2.9770 1.00000
212 -2.9744 1.00000
213 -2.9709 1.00000
214 -2.9587 1.00000
215 -2.9447 1.00000
216 -2.8734 1.00000
217 -2.7664 1.00000
218 -2.5964 1.00000
219 -2.5918 1.00000
220 -2.5897 1.00000
221 -2.5878 1.00000
222 -2.5835 1.00000
223 -2.5787 1.00000
224 -2.5224 1.00000
225 -2.5209 1.00000
226 -2.5190 1.00000
227 -2.5162 1.00000
228 -2.5148 1.00000
229 -2.5121 1.00000
230 -2.4776 1.00000
231 -2.4748 1.00000
232 -2.4699 1.00000
233 -2.4103 1.00000
234 -2.4021 1.00000
235 -2.3787 1.00000
236 -2.3282 1.00000
237 -2.3242 1.00000
238 -2.3198 1.00000
239 -2.3159 1.00000
240 -2.3144 1.00000
241 -2.3025 1.00000
242 -2.2459 1.00000
243 -2.2300 1.00000
244 -2.2250 1.00000
245 -2.2235 1.00000
246 -2.2191 1.00000
247 -2.1283 1.00000
248 -2.0040 1.00000
249 -1.9539 1.00000
250 -1.9458 1.00000
251 -1.9428 1.00000
252 -1.9242 1.00000
253 -1.9229 1.00000
254 -1.9208 1.00000
255 -1.8787 1.00000
256 -1.8680 1.00000
257 -1.8649 1.00000
258 -1.8504 1.00000
259 -1.8417 1.00000
260 -1.8384 1.00000
261 -1.8360 1.00000
262 -1.8326 1.00000
263 -1.8076 1.00000
264 -1.8057 1.00000
265 -1.8034 1.00000
266 -1.8016 1.00000
267 -1.7995 1.00000
268 -1.7922 1.00000
269 -1.6508 1.00000
270 -1.6444 1.00000
271 -1.6424 1.00000
272 -1.6276 1.00000
273 -1.6159 1.00000
274 -1.6127 1.00000
275 -1.5784 1.00000
276 -1.5718 1.00000
277 -1.5613 1.00000
278 -1.5569 1.00000
279 -1.5471 1.00000
280 -1.5289 1.00000
281 -1.5128 1.00000
282 -1.5068 1.00000
283 -1.5032 1.00000
284 -1.4990 1.00000
285 -1.4925 1.00000
286 -1.4864 1.00000
287 -1.4825 1.00000
288 -1.3656 1.00000
289 -1.3621 1.00000
290 -1.3507 1.00000
291 -1.3467 1.00000
292 -1.3434 1.00000
293 -1.3410 1.00000
294 -1.3252 1.00000
295 -1.2480 1.00000
296 -1.2431 1.00000
297 -1.2330 1.00000
298 -1.0577 1.00000
299 -1.0537 1.00000
300 -1.0248 1.00000
301 -0.8550 1.00000
302 -0.8461 1.00000
303 -0.8276 1.00000
304 -0.8227 1.00000
305 -0.8191 1.00000
306 -0.8163 1.00000
307 -0.7694 1.00000
308 -0.7668 1.00000
309 -0.7351 1.00000
310 -0.6328 1.00000
311 -0.6266 1.00000
312 -0.6247 1.00000
313 -0.6159 1.00000
314 -0.6150 1.00000
315 -0.5528 1.00000
316 -0.5175 1.00000
317 -0.5081 1.00000
318 -0.4518 1.00002
319 -0.4259 1.00033
320 -0.4235 1.00042
321 -0.4168 1.00079
322 -0.3174 0.91751
323 -0.3113 0.85499
324 -0.2662 0.17104
325 -0.2632 0.13569
326 -0.2512 0.03054
327 -0.2473 0.00805
328 -0.2451 -0.00196
329 -0.2429 -0.01052
330 -0.2415 -0.01536
331 -0.2397 -0.02037
332 -0.2377 -0.02502
333 -0.2366 -0.02726
334 -0.2334 -0.03183
335 -0.2159 -0.03040
336 -0.1927 -0.01090
337 -0.1904 -0.00948
338 -0.1886 -0.00847
339 -0.0459 -0.00000
340 -0.0331 -0.00000
341 -0.0289 -0.00000
342 -0.0227 -0.00000
343 -0.0141 -0.00000
344 -0.0124 -0.00000
345 -0.0096 -0.00000
346 -0.0090 -0.00000
347 0.0080 -0.00000
348 0.0093 -0.00000
349 0.0115 -0.00000
350 0.0161 -0.00000
351 0.0172 -0.00000
352 0.0203 -0.00000
353 0.1438 -0.00000
354 0.2809 -0.00000
355 0.2854 -0.00000
356 0.2925 -0.00000
357 0.3121 -0.00000
358 0.3131 -0.00000
359 0.3181 -0.00000
360 0.4109 -0.00000
361 0.6532 -0.00000
362 0.6576 -0.00000
363 0.7028 -0.00000
364 1.6952 0.00000
365 1.7701 0.00000
366 1.7717 0.00000
367 1.7742 0.00000
368 1.7763 0.00000
369 1.7771 0.00000
370 1.7779 0.00000
371 2.0458 0.00000
372 2.0583 0.00000
373 2.0838 0.00000
374 2.0902 0.00000
375 2.0985 0.00000
376 2.1039 0.00000
377 2.1125 0.00000
378 2.1222 0.00000
379 2.2583 0.00000
380 2.2936 0.00000
381 2.2962 0.00000
382 2.3072 0.00000
383 2.3120 0.00000
384 2.3208 0.00000
385 2.3518 0.00000
386 2.4422 0.00000
387 2.4480 0.00000
388 2.4768 0.00000
389 2.7837 0.00000
390 2.7895 0.00000
391 2.7965 0.00000
392 3.3871 0.00000
393 3.4129 0.00000
394 3.4193 0.00000
395 3.4258 0.00000
396 3.4467 0.00000
397 3.5189 0.00000
398 4.1496 0.00000
399 4.2330 0.00000
400 4.2983 0.00000
401 4.3968 0.00000
402 4.4141 0.00000
403 4.4985 0.00000
404 4.7322 0.00000
405 5.1267 0.00000
406 5.2187 0.00000
407 5.2255 0.00000
408 5.2531 0.00000
409 5.2709 0.00000
410 5.2952 0.00000
411 5.3299 0.00000
412 5.3792 0.00000
413 5.5030 0.00000
414 5.5631 0.00000
415 5.6436 0.00000
416 5.7262 0.00000
417 5.7757 0.00000
418 5.8048 0.00000
419 5.8369 0.00000
420 5.9329 0.00000
421 5.9459 0.00000
422 6.0187 0.00000
423 6.1242 0.00000
424 6.2235 0.00000
425 6.2961 0.00000
426 6.3234 0.00000
427 6.3528 0.00000
428 6.3815 0.00000
429 6.4298 0.00000
430 6.5378 0.00000
431 6.7205 0.00000
432 6.8235 0.00000
433 6.8372 0.00000
434 6.8756 0.00000
435 6.8969 0.00000
436 6.9988 0.00000
437 7.0370 0.00000
438 7.0853 0.00000
439 7.1073 0.00000
440 7.1194 0.00000
441 7.1348 0.00000
442 7.2061 0.00000
443 7.2483 0.00000
444 7.2959 0.00000
445 7.3685 0.00000
446 7.3910 0.00000
447 7.4428 0.00000
448 7.4979 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.8732 1.00000
2 -22.2464 1.00000
3 -21.5292 1.00000
4 -20.3822 1.00000
5 -10.2852 1.00000
6 -9.8569 1.00000
7 -9.6561 1.00000
8 -9.5047 1.00000
9 -8.9761 1.00000
10 -8.3677 1.00000
11 -8.3646 1.00000
12 -8.3041 1.00000
13 -7.6754 1.00000
14 -7.4872 1.00000
15 -7.4748 1.00000
16 -7.4319 1.00000
17 -7.3441 1.00000
18 -7.1720 1.00000
19 -7.1493 1.00000
20 -7.1437 1.00000
21 -7.1347 1.00000
22 -7.1259 1.00000
23 -6.9642 1.00000
24 -6.9578 1.00000
25 -6.9022 1.00000
26 -6.8031 1.00000
27 -6.7985 1.00000
28 -6.7793 1.00000
29 -6.7411 1.00000
30 -6.7340 1.00000
31 -6.6977 1.00000
32 -6.6321 1.00000
33 -6.6045 1.00000
34 -6.5909 1.00000
35 -6.5179 1.00000
36 -6.5106 1.00000
37 -6.5044 1.00000
38 -6.4089 1.00000
39 -6.3984 1.00000
40 -6.3937 1.00000
41 -6.3732 1.00000
42 -6.3690 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65305
E6 (eV) : -19.8971
E8 (eV) : -17.7560
% 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 385611.12236384847.33644************ -233.62056 263.31204 157.90858
Hartree395765.98120395157.36208************ -105.24575 183.73802 181.49622
E(xc) -2990.71635 -2991.36037 -3010.38840 -0.52071 0.29524 -0.18698
Local ************************799412.46185 312.67105 -441.13446 -347.24923
n-local 309.14036 309.08436 245.47413 -0.43963 0.22367 -0.63449
augment 3336.10639 3336.82995 3450.35577 1.19932 -0.72735 0.40512
Kinetic 9851.81259 9857.05751 10174.02086 26.21827 -6.15199 9.21148
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62655 -39.56117 -26.57470 0.00283 -0.01739 -0.03513
-------------------------------------------------------------------------------------
Total -66.65997 -66.04500 2.79172 0.26482 -0.46223 0.91557
in kB -34.53367 -34.21507 1.44627 0.13719 -0.23946 0.47432
external pressure = -22.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449900 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
-----------------------------------------------------------------------------------------------
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0.113E+01 0.548E+00 0.286E+04 -.114E+01 -.544E+00 -.286E+04 0.167E-02 -.357E-02 -.104E+01 -.612E-03 0.173E-03 -.301E-03
0.497E+00 -.652E+00 0.105E+04 -.499E+00 0.635E+00 -.105E+04 0.797E-03 0.474E-02 -.319E+00 -.217E-03 -.119E-02 0.620E-03
-.176E+01 -.255E+00 0.105E+04 0.179E+01 0.260E+00 -.105E+04 -.159E-01 -.121E-02 -.310E+00 0.730E-03 -.567E-03 0.114E-03
-.203E+01 -.174E+01 0.105E+04 0.203E+01 0.175E+01 -.105E+04 0.990E-03 -.102E-01 -.300E+00 -.162E-03 0.167E-03 0.520E-03
0.332E+01 0.125E+00 0.105E+04 -.331E+01 -.137E+00 -.105E+04 0.185E-01 -.858E-02 -.248E+00 -.420E-03 -.625E-03 -.610E-03
0.103E+00 0.195E+01 0.105E+04 -.126E+00 -.193E+01 -.105E+04 0.142E-01 -.166E-01 -.310E+00 -.128E-02 -.307E-03 0.521E-03
0.341E+01 0.307E+01 0.105E+04 -.340E+01 -.305E+01 -.105E+04 -.232E-01 -.501E-02 -.284E+00 -.147E-02 0.166E-03 -.704E-03
0.252E+00 -.542E+00 0.105E+04 -.231E+00 0.578E+00 -.105E+04 -.954E-02 -.353E-01 -.304E+00 -.872E-03 0.629E-03 0.973E-05
-.351E+00 0.476E+00 0.105E+04 0.447E+00 -.421E+00 -.105E+04 -.510E-01 -.323E-01 -.355E+00 0.274E-03 -.245E-03 -.284E-04
-.314E+01 -.683E+00 0.106E+04 0.313E+01 0.702E+00 -.106E+04 0.135E-01 -.108E-01 -.311E+00 0.258E-03 0.325E-03 -.254E-03
-.701E+00 -.389E+01 0.106E+04 0.705E+00 0.387E+01 -.106E+04 0.404E-02 0.261E-01 -.340E+00 0.125E-03 0.554E-03 -.555E-03
0.164E+01 -.754E+00 0.106E+04 -.167E+01 0.740E+00 -.106E+04 -.373E-02 -.410E-03 -.235E+00 -.575E-03 0.256E-03 -.970E-03
0.207E+01 -.172E+01 0.106E+04 -.208E+01 0.167E+01 -.106E+04 0.151E-01 0.139E-01 -.307E+00 0.252E-03 -.754E-03 -.672E-03
-.303E+01 0.213E+01 0.106E+04 0.302E+01 -.212E+01 -.106E+04 0.265E-01 -.244E-01 -.363E+00 0.156E-02 0.464E-03 0.122E-03
-.235E+00 0.138E+01 0.105E+04 0.224E+00 -.137E+01 -.105E+04 0.195E-01 -.110E-01 -.323E+00 0.613E-03 -.262E-03 0.415E-03
0.169E-01 0.338E+01 0.106E+04 -.852E-01 -.336E+01 -.106E+04 0.361E-01 -.846E-02 -.314E+00 -.374E-03 0.712E-03 -.247E-03
-.225E+00 -.147E+01 0.106E+04 0.236E+00 0.148E+01 -.106E+04 -.973E-02 -.115E-01 -.311E+00 0.154E-02 0.663E-03 -.809E-04
0.333E+01 0.133E+02 -.758E+03 -.353E+01 -.132E+02 0.758E+03 0.194E+00 -.988E-01 0.116E+00 -.463E-03 0.515E-04 -.766E-03
0.115E+02 -.114E+02 -.768E+03 -.115E+02 0.112E+02 0.768E+03 0.665E-02 0.137E+00 0.220E+00 -.642E-03 -.157E-03 -.971E-03
0.155E+02 0.873E+01 -.793E+03 -.153E+02 -.856E+01 0.793E+03 -.286E+00 -.164E+00 0.746E-02 -.127E-02 -.462E-03 -.112E-02
0.588E+01 -.502E+01 -.779E+03 -.586E+01 0.502E+01 0.778E+03 -.157E-01 0.499E-02 0.422E+00 -.387E-03 -.313E-03 -.977E-03
-.182E+01 0.142E+02 -.775E+03 0.186E+01 -.142E+02 0.774E+03 -.410E-01 -.208E-01 0.489E+00 -.110E-03 -.618E-03 0.225E-04
-.889E+00 -.771E+00 -.786E+03 0.911E+00 0.775E+00 0.786E+03 -.157E-01 0.310E-02 0.452E+00 -.225E-03 -.372E-03 -.536E-03
0.404E+01 0.110E+02 -.780E+03 -.404E+01 -.110E+02 0.779E+03 0.350E-02 0.105E-01 0.419E+00 -.114E-02 -.594E-03 -.811E-03
0.518E+01 -.531E+01 -.777E+03 -.514E+01 0.531E+01 0.777E+03 -.431E-01 0.773E-03 0.514E+00 -.550E-03 -.290E-03 -.192E-03
-.112E+02 -.750E+01 -.774E+03 0.112E+02 0.749E+01 0.773E+03 0.364E-02 0.110E-01 0.428E+00 0.663E-03 0.198E-03 -.721E-03
-.133E+02 0.942E+01 -.751E+03 0.133E+02 -.950E+01 0.750E+03 -.105E-02 0.806E-01 0.502E+00 0.908E-03 0.811E-04 -.358E-03
-.631E+01 -.127E+02 -.742E+03 0.630E+01 0.127E+02 0.742E+03 0.857E-02 -.210E-01 0.386E+00 0.367E-03 0.356E-03 -.755E-03
-.389E+01 0.398E+01 -.777E+03 0.392E+01 -.402E+01 0.776E+03 -.409E-01 0.497E-01 0.512E+00 0.818E-03 -.422E-03 -.783E-03
-.551E+01 -.890E+01 -.779E+03 0.551E+01 0.890E+01 0.779E+03 0.678E-03 0.485E-02 0.454E+00 0.214E-03 0.772E-03 -.715E-03
0.158E+01 0.132E+01 -.783E+03 -.161E+01 -.129E+01 0.783E+03 0.282E-01 -.374E-01 0.486E+00 0.566E-04 0.459E-03 -.933E-03
0.115E+01 -.138E+02 -.767E+03 -.122E+01 0.138E+02 0.766E+03 0.622E-01 -.329E-01 0.548E+00 0.563E-03 0.914E-03 -.479E-03
-.377E+01 0.441E+01 -.787E+03 0.377E+01 -.441E+01 0.787E+03 0.344E-02 0.770E-02 0.375E+00 0.120E-02 0.401E-03 -.579E-04
-.334E+02 0.233E+02 -.241E+04 0.338E+02 -.234E+02 0.241E+04 -.411E+00 0.134E+00 0.131E+01 0.253E-03 0.116E-03 -.808E-03
0.782E+01 0.769E+02 -.257E+04 -.768E+01 -.772E+02 0.257E+04 -.147E+00 0.353E+00 0.989E+00 -.221E-03 -.353E-03 -.783E-03
0.612E+02 0.284E+02 -.245E+04 -.614E+02 -.287E+02 0.245E+04 0.267E+00 0.221E+00 0.214E+01 -.584E-03 -.104E-03 -.793E-03
-.304E+02 0.552E+02 -.260E+04 0.304E+02 -.553E+02 0.259E+04 -.748E-02 0.487E-01 0.659E+00 0.587E-03 -.234E-03 -.931E-03
0.108E+02 -.833E+02 -.252E+04 -.107E+02 0.838E+02 0.252E+04 -.161E+00 -.447E+00 0.838E+00 0.943E-04 0.413E-03 -.720E-03
0.491E+01 -.212E+02 -.263E+04 -.493E+01 0.212E+02 0.263E+04 0.178E-01 -.275E-02 0.914E+00 0.322E-03 0.422E-03 -.867E-03
0.434E+02 -.475E+02 -.258E+04 -.435E+02 0.478E+02 0.258E+04 0.145E+00 -.253E+00 0.721E+00 -.204E-03 -.287E-04 -.109E-02
0.212E+01 0.109E+02 -.263E+04 -.212E+01 -.109E+02 0.263E+04 -.193E-02 0.326E-01 0.947E+00 -.209E-04 -.120E-03 -.119E-02
0.300E+02 0.391E+02 -.261E+04 -.301E+02 -.394E+02 0.261E+04 0.159E+00 0.324E+00 0.115E+01 -.827E-03 -.220E-03 -.140E-02
0.330E+02 0.801E+01 -.260E+04 -.334E+02 -.801E+01 0.260E+04 0.346E+00 -.319E-02 0.107E+01 -.156E-03 -.502E-03 -.146E-02
-.809E+01 0.175E+02 -.263E+04 0.808E+01 -.175E+02 0.263E+04 0.638E-04 0.441E-02 0.960E+00 0.468E-03 -.132E-03 -.157E-02
-.549E+02 0.108E+02 -.257E+04 0.550E+02 -.108E+02 0.257E+04 -.119E+00 -.153E-02 0.780E+00 0.517E-03 -.283E-03 -.130E-02
-.579E+01 0.544E+00 -.263E+04 0.580E+01 -.584E+00 0.263E+04 -.856E-02 0.422E-01 0.976E+00 -.340E-03 -.297E-04 -.141E-02
-.435E+02 -.592E+02 -.256E+04 0.436E+02 0.592E+02 0.256E+04 -.414E-01 0.104E-01 0.471E+00 0.935E-04 0.403E-03 -.118E-02
-.111E+01 -.324E+02 -.262E+04 0.115E+01 0.324E+02 0.262E+04 -.398E-01 0.784E-02 0.948E+00 0.404E-04 0.661E-03 -.131E-02
-.120E+02 -.221E+02 -.262E+04 0.120E+02 0.221E+02 0.262E+04 0.268E-01 0.372E-03 0.972E+00 0.195E-04 -.280E-05 -.158E-02
-.512E+02 0.855E+02 -.275E+03 0.555E+02 -.923E+02 0.273E+03 -.428E+01 0.674E+01 0.158E+01 0.597E-05 -.477E-04 -.127E-03
-.474E+02 -.697E+02 -.257E+03 0.512E+02 0.757E+02 0.253E+03 -.371E+01 -.593E+01 0.367E+01 0.442E-05 0.192E-04 -.143E-03
-.392E+02 0.278E+01 -.313E+03 0.464E+02 -.278E+01 0.315E+03 -.727E+01 -.406E-01 -.151E+01 -.422E-04 -.954E-05 -.973E-04
0.476E+02 -.824E+02 -.321E+03 -.506E+02 0.898E+02 0.323E+03 0.304E+01 -.751E+01 -.112E+01 -.363E-04 0.258E-05 -.840E-04
0.252E+01 0.305E+02 -.170E+04 -.351E+02 -.271E+02 0.172E+04 0.325E+02 -.342E+01 -.221E+02 -.135E-03 -.119E-03 -.866E-03
0.144E+03 0.563E+02 -.187E+04 -.165E+03 -.927E+02 0.187E+04 0.210E+02 0.365E+02 0.183E+01 -.283E-03 -.701E-04 -.421E-03
-.315E+03 0.317E+02 -.145E+04 0.362E+03 -.332E+02 0.144E+04 -.481E+02 0.173E+01 0.700E+01 0.360E-04 -.178E-03 0.119E-03
0.141E+03 -.242E+03 -.144E+04 -.164E+03 0.283E+03 0.145E+04 0.233E+02 -.412E+02 -.136E+02 -.141E-03 -.107E-04 0.345E-03
0.915E+02 0.185E+03 -.147E+04 -.958E+02 -.193E+03 0.148E+04 0.493E+01 0.814E+01 -.166E+01 -.625E-04 -.287E-03 0.998E-04
-----------------------------------------------------------------------------------------------
-.214E+02 0.468E+01 0.265E+02 -.142E-13 0.227E-12 -.105E-10 0.214E+02 -.468E+01 -.264E+02 -.640E-03 -.698E-03 -.383E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07182 6.39533 29.04774 -0.003614 0.003614 -0.100482
9.68658 8.79471 29.04654 0.000163 -0.003290 -0.098513
8.30132 6.39554 29.04715 0.002689 0.003458 -0.103563
6.91474 8.79598 29.04424 -0.001226 0.002186 -0.119828
12.45822 3.99423 29.05154 -0.003834 -0.001726 -0.090628
11.07211 1.59457 29.04694 -0.010574 -0.002170 -0.118157
9.68692 3.99405 29.04569 -0.001090 -0.002864 -0.118789
2.75749 1.59480 29.05240 -0.004862 0.000283 -0.094075
15.22923 8.79644 29.04437 -0.001056 0.011246 -0.112810
13.84324 6.39515 29.04861 -0.002320 0.007278 -0.093247
12.45804 8.79515 29.04559 0.000602 0.002580 -0.114753
5.52854 6.39553 29.04667 0.001604 0.005572 -0.096380
8.30138 1.59326 29.04640 0.009144 -0.002355 -0.118490
6.91488 3.99381 29.04661 0.005071 0.000020 -0.092873
5.52866 1.59341 29.05069 0.004263 -0.003171 -0.094612
4.14226 3.99393 29.05107 -0.001172 0.001094 -0.106926
12.45824 7.19325 2.27688 -0.001249 -0.013011 0.073776
11.07389 4.79428 2.27725 0.009241 0.003643 0.066407
9.68739 7.19399 2.27882 0.001740 -0.003271 0.095348
13.84691 4.79241 2.28563 0.024018 -0.021331 0.136823
11.07199 9.59421 2.27734 -0.010157 -0.002572 0.071515
4.14395 2.39638 2.28796 -0.013889 0.022249 0.120841
8.30278 9.59561 2.27595 0.010944 0.001700 0.064261
12.46514 2.39681 2.28446 0.044915 0.022219 0.104054
8.30163 4.79381 2.27310 0.005590 0.008776 0.060588
6.91583 7.19525 2.27301 0.007905 0.000833 0.066115
5.52794 4.79309 2.27837 -0.026924 -0.014790 0.110992
15.22988 7.19222 2.27450 0.000612 -0.037429 0.083235
9.68870 2.39337 2.27654 0.013457 -0.012121 0.067335
13.84458 9.59591 2.27601 0.008739 0.006637 0.064983
6.91204 2.39463 2.27726 -0.032358 0.011230 0.078188
16.61719 9.59763 2.27346 0.003326 0.007681 0.058979
5.51952 3.19342 4.54725 -0.008982 -0.002796 0.013292
4.14547 5.58624 4.54848 0.001948 0.006672 0.024355
2.77248 3.19762 4.57059 0.004067 0.005895 0.037939
12.45837 5.59033 4.53642 0.000150 0.000998 0.033622
6.91930 0.79151 4.53011 0.002335 0.006118 0.025538
11.07680 7.99055 4.53265 0.005265 0.006784 0.023266
4.14388 0.78590 4.53625 0.000320 0.004833 0.032978
13.84928 7.99353 4.52543 0.001378 0.002771 0.027469
9.68911 5.58644 4.53391 0.001162 -0.002126 0.019902
8.30698 3.18340 4.51971 -0.000875 0.002913 0.025572
6.92067 5.59625 4.52187 -0.002704 0.000103 0.030267
11.07956 3.18678 4.52987 -0.004370 0.004050 0.032492
8.30121 7.99275 4.53052 -0.003121 0.002906 0.026412
1.37360 0.79385 4.53024 -0.002810 0.002448 0.024711
5.52809 7.99847 4.51913 -0.002926 -0.000837 0.029218
9.69031 0.79071 4.53667 -0.000284 0.003733 0.023511
6.93350 3.98357 6.77944 0.013940 0.000643 -0.045804
5.53695 1.56418 6.82834 -0.001214 0.017433 -0.004131
4.13438 3.98503 6.89689 0.014283 -0.009449 -0.039085
8.30678 1.58058 6.84262 -0.003700 0.014796 -0.002715
5.54306 6.40977 6.81029 -0.003159 -0.016688 0.009025
15.23329 8.78973 6.83478 0.000366 0.007153 -0.016374
13.83426 6.40423 6.82702 0.004586 -0.004054 -0.003466
12.46226 8.78514 6.83461 -0.001153 0.004558 -0.015548
2.75203 1.56586 6.83696 0.001537 0.008771 -0.003398
12.43950 3.98746 6.83802 0.004384 0.000519 -0.010862
11.07419 1.58356 6.83848 -0.009011 0.002242 -0.012019
9.69462 3.98422 6.83492 -0.022902 0.008009 0.003648
9.68998 8.78040 6.83672 -0.004823 0.001643 -0.017107
8.31090 6.39010 6.84015 -0.019906 -0.019356 0.020802
6.91894 8.78648 6.83157 -0.001381 -0.001757 -0.017740
11.07191 6.38740 6.83877 -0.004683 0.002871 -0.017715
7.42016 3.42889 9.46289 -0.019369 -0.002437 -0.077217
7.37034 4.96192 9.19558 0.024481 0.052901 -0.099789
5.23118 4.22511 9.36413 -0.065108 -0.036895 -0.086067
3.91313 5.09846 9.29702 -0.005771 -0.097950 0.011068
6.89145 4.23343 9.66208 -0.126136 -0.012956 -0.623193
4.25198 4.18790 9.16090 -0.148970 0.043689 -0.015103
8.59191 4.40940 11.74415 -0.500417 0.200933 0.338536
6.49074 5.66829 12.33494 0.287831 -0.204171 -0.323907
7.14348 4.42072 11.95710 0.556046 -0.007110 0.968303
-----------------------------------------------------------------------------------
total drift: 0.000541 0.000312 0.003843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4064858163 eV
energy without entropy= -455.4080595728 energy(sigma->0) = -455.40701040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.376 0.215 7.204 7.794
5 0.376 0.216 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.794
8 0.376 0.216 7.203 7.794
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.215 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.794
15 0.375 0.216 7.203 7.794
16 0.377 0.215 7.203 7.795
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.198 7.839
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 7.198 7.840
24 0.365 0.274 7.201 7.840
25 0.366 0.275 7.198 7.840
26 0.367 0.276 7.198 7.840
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.276 7.196 7.838
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.838
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.198 7.835
35 0.366 0.274 7.192 7.832
36 0.365 0.273 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 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.367 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.376 0.224 7.216 7.815
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 7.804
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 7.207 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.792
62 0.377 0.217 7.204 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.150 0.616 0.349 2.115
66 1.142 0.624 0.344 2.110
67 1.139 0.701 0.337 2.177
68 1.164 0.620 0.347 2.131
69 0.148 0.642 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.524 0.690 0.109 1.323
--------------------------------------------------
tot 29.43 21.45 462.33 513.21
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): 6160.472
User time (sec): 4912.948
System time (sec): 1247.523
Elapsed time (sec): 6165.936
Maximum memory used (kb): 221964.
Average memory used (kb): N/A
Minor page faults: 184027
Major page faults: 0
Voluntary context switches: 3022