iterations/neb1_max1_image03_iter6_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 16:00:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79
19 2.79
4 0.165 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 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.915 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 2.80
11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 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 0.665 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 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.79
22 2.80
16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 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 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.79 10 2.80
21 0.499 0.999 0.079- 37 2.77 38 2.77 23 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.76 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.80 15 2.80
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 27 2.77
26 2.77 7 2.79 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 28 2.77 25 2.77 32 2.77
27 2.77 3 2.78 12 2.79 4 2.79
27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.79 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 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.078- 40 2.76 37 2.76 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 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 0.999 0.078- 47 2.76 29 2.77 46 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 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 27 2.78 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
20 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 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 0.332 0.082 0.156- 22 2.77 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 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 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 49 2.80 50 2.80 35 2.80
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.499 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.98 65 1.55 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 1.00 68 1.58 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.320- 70 0.98 67 1.58 51 2.67
69 0.407 0.441 0.330- 65 0.98 66 0.98
70 0.163 0.444 0.316- 68 0.98 67 1.00
71 0.551 0.455 0.404-
72 0.295 0.587 0.421-
73 0.422 0.456 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665057440 0.665744800 0.999904350
0.415199110 0.915607850 0.999839360
0.415188410 0.665779210 0.999874670
0.165093940 0.915793090 0.999743030
0.915185560 0.415652930 0.000097950
0.915116070 0.165773970 0.999885700
0.665243280 0.415622660 0.999819000
0.165152360 0.165800320 0.000145680
0.914986810 0.915820330 0.999743640
0.915038050 0.665693370 0.999945950
0.665136770 0.915658370 0.999810230
0.165055190 0.665761890 0.999845040
0.665275380 0.165565900 0.999856800
0.415195100 0.415579870 0.999838890
0.415142610 0.165590980 0.000055970
0.165090390 0.415592560 0.000092050
0.748611120 0.748798830 0.078487590
0.748706230 0.498943060 0.078514730
0.498675100 0.748877260 0.078558310
0.998898270 0.498771080 0.078857020
0.498559640 0.998847490 0.078515120
0.248544560 0.249248670 0.078999660
0.248720470 0.999055760 0.078450920
0.999112090 0.249334570 0.078843400
0.498687450 0.498846400 0.078304770
0.248576370 0.749060570 0.078294750
0.248550400 0.498849450 0.078508750
0.998612640 0.748746820 0.078346350
0.748777020 0.248951560 0.078478700
0.748490130 0.999070820 0.078451850
0.498223090 0.249036570 0.078497940
0.998517430 0.999341780 0.078325520
0.331022210 0.332348440 0.156736240
0.082385830 0.581672740 0.156688590
0.083071030 0.332776450 0.157681940
0.832045300 0.581877990 0.156368460
0.582245430 0.082153460 0.156160460
0.582436410 0.831897510 0.156219650
0.332263950 0.081556950 0.156404630
0.832295910 0.832323290 0.155928730
0.582543500 0.581462910 0.156227490
0.582937160 0.331230250 0.155722740
0.332279020 0.582636710 0.155714740
0.832983910 0.331549630 0.156146610
0.331919560 0.832265490 0.156079850
0.082077530 0.082482240 0.156181990
0.081481400 0.832959180 0.155636670
0.832331220 0.082133910 0.156315910
0.416811650 0.414753830 0.233368370
0.417078870 0.162806530 0.235309540
0.164031860 0.415271910 0.237649410
0.666314380 0.164337220 0.235690760
0.165357180 0.667683980 0.234385350
0.915592140 0.915357300 0.235413760
0.913504030 0.666971630 0.235122170
0.665857760 0.914824670 0.235454780
0.166025370 0.163039140 0.235713460
0.913712270 0.415113090 0.235702140
0.915799350 0.164716600 0.235611730
0.666459740 0.414734420 0.235368960
0.416103110 0.914365180 0.235544650
0.416299830 0.665545320 0.235474900
0.165893280 0.915022810 0.235308800
0.665413580 0.665054490 0.235606890
0.498603730 0.359922990 0.323175810
0.411707680 0.519773330 0.315786330
0.251702510 0.444716130 0.321877560
0.088663220 0.541048730 0.319512190
0.407456430 0.441180580 0.329877190
0.163399690 0.444220020 0.316209800
0.551197390 0.455232390 0.404268980
0.294516970 0.586564260 0.421495850
0.421924340 0.455916910 0.411703600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66505744 0.66574480 0.99990435
0.41519911 0.91560785 0.99983936
0.41518841 0.66577921 0.99987467
0.16509394 0.91579309 0.99974303
0.91518556 0.41565293 0.00009795
0.91511607 0.16577397 0.99988570
0.66524328 0.41562266 0.99981900
0.16515236 0.16580032 0.00014568
0.91498681 0.91582033 0.99974364
0.91503805 0.66569337 0.99994595
0.66513677 0.91565837 0.99981023
0.16505519 0.66576189 0.99984504
0.66527538 0.16556590 0.99985680
0.41519510 0.41557987 0.99983889
0.41514261 0.16559098 0.00005597
0.16509039 0.41559256 0.00009205
0.74861112 0.74879883 0.07848759
0.74870623 0.49894306 0.07851473
0.49867510 0.74887726 0.07855831
0.99889827 0.49877108 0.07885702
0.49855964 0.99884749 0.07851512
0.24854456 0.24924867 0.07899966
0.24872047 0.99905576 0.07845092
0.99911209 0.24933457 0.07884340
0.49868745 0.49884640 0.07830477
0.24857637 0.74906057 0.07829475
0.24855040 0.49884945 0.07850875
0.99861264 0.74874682 0.07834635
0.74877702 0.24895156 0.07847870
0.74849013 0.99907082 0.07845185
0.49822309 0.24903657 0.07849794
0.99851743 0.99934178 0.07832552
0.33102221 0.33234844 0.15673624
0.08238583 0.58167274 0.15668859
0.08307103 0.33277645 0.15768194
0.83204530 0.58187799 0.15636846
0.58224543 0.08215346 0.15616046
0.58243641 0.83189751 0.15621965
0.33226395 0.08155695 0.15640463
0.83229591 0.83232329 0.15592873
0.58254350 0.58146291 0.15622749
0.58293716 0.33123025 0.15572274
0.33227902 0.58263671 0.15571474
0.83298391 0.33154963 0.15614661
0.33191956 0.83226549 0.15607985
0.08207753 0.08248224 0.15618199
0.08148140 0.83295918 0.15563667
0.83233122 0.08213391 0.15631591
0.41681165 0.41475383 0.23336837
0.41707887 0.16280653 0.23530954
0.16403186 0.41527191 0.23764941
0.66631438 0.16433722 0.23569076
0.16535718 0.66768398 0.23438535
0.91559214 0.91535730 0.23541376
0.91350403 0.66697163 0.23512217
0.66585776 0.91482467 0.23545478
0.16602537 0.16303914 0.23571346
0.91371227 0.41511309 0.23570214
0.91579935 0.16471660 0.23561173
0.66645974 0.41473442 0.23536896
0.41610311 0.91436518 0.23554465
0.41629983 0.66554532 0.23547490
0.16589328 0.91502281 0.23530880
0.66541358 0.66505449 0.23560689
0.49860373 0.35992299 0.32317581
0.41170768 0.51977333 0.31578633
0.25170251 0.44471613 0.32187756
0.08866322 0.54104873 0.31951219
0.40745643 0.44118058 0.32987719
0.16339969 0.44422002 0.31620980
0.55119739 0.45523239 0.40426898
0.29451697 0.58656426 0.42149585
0.42192434 0.45591691 0.41170360
position of ions in cartesian coordinates (Angst):
11.06394812 6.39217328 29.04963150
9.67889714 8.79124259 29.04774338
8.29386597 6.39250367 29.04876922
6.90703304 8.79302117 29.04494476
12.45072179 3.99090696 0.00284568
11.06475988 1.59168489 29.04908967
9.67946897 3.99061632 29.04715187
2.75013343 1.59193790 0.00423236
15.22117117 8.79328272 29.04496248
13.83517300 6.39167948 29.05084008
12.45021099 8.79172765 29.04689708
5.52056801 6.39233737 29.04790840
8.29364775 1.58968710 29.04825005
6.90697265 3.99020547 29.04772973
5.52058982 1.58992791 0.00162606
4.13415713 3.99032731 0.00267427
12.45070525 7.18961962 2.28025367
11.06669680 4.79062022 2.28104216
9.68012441 7.19037267 2.28230826
13.83959752 4.78896894 2.29098650
11.06454175 9.59047106 2.28105349
4.13728614 2.39317031 2.29513054
8.29575444 9.59247077 2.27918832
12.45922934 2.39399508 2.29059081
8.29422780 4.78969213 2.27494231
6.90832102 7.19213273 2.27465121
5.52100029 4.78972142 2.28086842
15.22215875 7.18912024 2.27615031
9.68166630 2.39031760 2.27999540
13.83673407 9.59261537 2.27921534
6.90427122 2.39113382 2.28055437
16.61026376 9.59521701 2.27554515
5.51236699 3.19105582 4.55356556
4.13787711 5.58495229 4.55218122
2.76572975 3.19516537 4.58104043
12.45041434 5.58692301 4.54288067
6.91071034 0.78879948 4.53683777
11.06899626 7.98749466 4.53855738
4.13588399 0.78307207 4.54393149
13.84152379 7.99158281 4.53010545
9.68191191 5.58293760 4.53878515
8.29912417 3.18031948 4.52412094
6.91376159 5.59420789 4.52388853
11.07313791 3.18338602 4.53643539
8.29358092 7.99102784 4.53449585
1.36722151 0.79195627 4.53746326
5.52084356 7.99768833 4.52162040
9.68327806 0.78861177 4.54135396
6.92031606 3.98227422 6.77991365
5.52662148 1.56319291 6.83630932
4.12064381 3.98724858 6.90428818
8.29835592 1.57788989 6.84738468
5.53457115 6.41079239 6.80945937
15.22531562 8.78883692 6.83933716
13.82525145 6.40395274 6.83086577
12.45358296 8.78372285 6.84052889
2.74450594 1.56542632 6.84804417
12.43139500 3.98572366 6.84771529
11.06647386 1.58153252 6.84508867
9.68803183 3.98208785 6.83803561
9.68203102 8.77931104 6.84313983
8.30489161 6.39025797 6.84111342
6.91162524 8.78562530 6.83628782
11.06406991 6.38554525 6.84494805
7.52318465 3.45581388 9.38903625
7.44589919 4.99062282 9.17435405
5.25586208 4.26995835 9.35131896
3.98227674 5.19489936 9.28259926
6.96309104 4.23601163 9.58372749
4.27410740 4.26519493 9.18665687
8.63462817 4.37093060 11.74498830
6.51686970 5.63191840 12.24547040
7.20518542 4.37750305 11.96098193
--------------------------------------------------------------------------------------------------------
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 4717 (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) : 0.4217331E+04 (-0.2538375E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14401.594634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010980 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122186
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.63186769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70235881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00002685
eigenvalues EBANDS = 2459.63129090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.33078670 eV
energy without entropy = 4217.33075986 energy(sigma->0) = 4217.33077775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4323181E+04 (-0.3924127E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14401.594634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010980 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122186
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.63186769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70235881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00424382
eigenvalues EBANDS = -1863.55361901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.84990625 eV
energy without entropy = -105.85415006 energy(sigma->0) = -105.85132085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3211990E+03 (-0.3005235E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14401.594634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010980 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122186
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.63186769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70235881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01392860
eigenvalues EBANDS = -2184.76227456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.04887701 eV
energy without entropy = -427.06280561 energy(sigma->0) = -427.05351988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8516401E+01 (-0.8412313E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14401.594634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010980 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122186
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.63186769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70235881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01453385
eigenvalues EBANDS = -2193.27928115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.56527835 eV
energy without entropy = -435.57981220 energy(sigma->0) = -435.57012297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2885551E+00 (-0.2878317E+00)
number of electron 674.0000006 magnetization 69.8780175
augmentation part 188.3565666 magnetization 53.6235693
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14401.594634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99902E+01 rms(broyden)= 0.99898E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122186
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.63186769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70235881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01455753
eigenvalues EBANDS = -2193.56785992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.85383344 eV
energy without entropy = -435.86839097 energy(sigma->0) = -435.85868595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4622054E+02 (-0.1076199E+02)
number of electron 674.0000007 magnetization 67.1150877
augmentation part 199.4937226 magnetization 51.2260813
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.888851 electrons x Angstroem
Tr[quadrupol] -14388.806045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023114 eV
added-field ion interaction 45.023680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72860E+01 rms(broyden)= 0.72853E+01
rms(prec ) = 0.78298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.65276902
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399695.54083294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43836711
PAW double counting = 52104.87700804 -50396.89505851
entropy T*S EENTRO = 0.01260129
eigenvalues EBANDS = -2966.31397684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.63329055 eV
energy without entropy = -389.64589184 energy(sigma->0) = -389.63749098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.4313576E+03 (-0.4571322E+02)
number of electron 674.0000006 magnetization 65.5829693
augmentation part 180.9574112 magnetization 45.4390041
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.708081 electrons x Angstroem
Tr[quadrupol] -14388.547696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.316452 eV
added-field ion interaction -479.891077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15178E+02 rms(broyden)= 0.15178E+02
rms(prec ) = 0.20474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.0546 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 872.44467322
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.23884308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.78162929
PAW double counting = 55960.12808484 -54284.52312580
entropy T*S EENTRO = 0.01116485
eigenvalues EBANDS = -1973.73035540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.99093982 eV
energy without entropy = -821.00210467 energy(sigma->0) = -820.99466143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.3243209E+03 (-0.1174255E+02)
number of electron 674.0000006 magnetization 62.7245402
augmentation part 195.7455236 magnetization 50.5168838
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.394118 electrons x Angstroem
Tr[quadrupol] -14403.655386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167687 eV
added-field ion interaction 128.414331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91408E+01 rms(broyden)= 0.91405E+01
rms(prec ) = 0.10286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
1.3920 0.3299 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1481.89884629
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400262.68718606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.44511724
PAW double counting = 57908.92333720 -56257.90692634
entropy T*S EENTRO = -0.00909875
eigenvalues EBANDS = -2525.47000631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.67008446 eV
energy without entropy = -496.66098571 energy(sigma->0) = -496.66705154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.8089349E+02 (-0.6673492E+01)
number of electron 674.0000007 magnetization 60.1323300
augmentation part 200.3539059 magnetization 49.4057161
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.217548 electrons x Angstroem
Tr[quadrupol] -14378.535567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001385 eV
added-field ion interaction -12.317804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57027E+01 rms(broyden)= 0.57025E+01
rms(prec ) = 0.75920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.6886 0.6579 0.3708 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.33301382
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399631.23997896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88902641
PAW double counting = 60688.47024980 -59067.65638174
entropy T*S EENTRO = -0.02196923
eigenvalues EBANDS = -2909.68638540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77659303 eV
energy without entropy = -415.75462380 energy(sigma->0) = -415.76926995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.2341780E+02 (-0.4170286E+01)
number of electron 674.0000007 magnetization 58.4308259
augmentation part 199.8904341 magnetization 43.5438638
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.470199 electrons x Angstroem
Tr[quadrupol] -14407.533909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.178514 eV
added-field ion interaction -110.384610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43535E+01 rms(broyden)= 0.43532E+01
rms(prec ) = 0.62268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
1.8231 0.5667 0.5667 0.3553 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.08907868
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400314.25617900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34711772
PAW double counting = 61193.85513100 -59566.00512114
entropy T*S EENTRO = -0.02658252
eigenvalues EBANDS = -2114.49806605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.35878904 eV
energy without entropy = -392.33220652 energy(sigma->0) = -392.34992820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.7851882E+01 (-0.2303501E+01)
number of electron 674.0000006 magnetization 56.7708440
augmentation part 199.4506856 magnetization 40.4241674
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.998490 electrons x Angstroem
Tr[quadrupol] -14422.010951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029167 eV
added-field ion interaction -35.681669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43046E+01 rms(broyden)= 0.43044E+01
rms(prec ) = 0.53689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
2.0945 0.6798 0.4277 0.4277 0.1241 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.94136624
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400554.91914753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.64435380
PAW double counting = 61676.53588985 -60050.31215324
entropy T*S EENTRO = -0.01655477
eigenvalues EBANDS = -1940.51649354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.50690692 eV
energy without entropy = -384.49035216 energy(sigma->0) = -384.50138867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.9727747E+01 (-0.7558393E+00)
number of electron 674.0000007 magnetization 55.7305511
augmentation part 200.5032484 magnetization 39.4951679
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.173881 electrons x Angstroem
Tr[quadrupol] -14413.079454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000885 eV
added-field ion interaction -8.288938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27893E+01 rms(broyden)= 0.27884E+01
rms(prec ) = 0.35152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0609 0.5594 0.5594 0.4506 0.4506 0.1237 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36238017
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400348.04051981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59726800
PAW double counting = 62399.46322371 -60782.09085744
entropy T*S EENTRO = 0.00808490
eigenvalues EBANDS = -2154.21457172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.77915991 eV
energy without entropy = -374.78724481 energy(sigma->0) = -374.78185488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2255226E+00 (-0.3381164E+00)
number of electron 674.0000007 magnetization 55.0511216
augmentation part 200.8531581 magnetization 39.0856096
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.192104 electrons x Angstroem
Tr[quadrupol] -14406.995381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001080 eV
added-field ion interaction 7.438124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22305E+01
rms(prec ) = 0.28128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6028
2.0698 0.5516 0.5516 0.1238 0.4913 0.3976 0.3976 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.08924703
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400205.18593493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14135024
PAW double counting = 62285.38390571 -60667.55365144
entropy T*S EENTRO = -0.00309880
eigenvalues EBANDS = -2311.56128741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.55363735 eV
energy without entropy = -374.55053854 energy(sigma->0) = -374.55260441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.6242896E+00 (-0.1359943E+00)
number of electron 674.0000007 magnetization 53.5079602
augmentation part 200.9103919 magnetization 37.6693185
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.294236 electrons x Angstroem
Tr[quadrupol] -14402.797465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002533 eV
added-field ion interaction 9.636821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14299E+01 rms(broyden)= 0.14299E+01
rms(prec ) = 0.16496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
2.1099 0.8015 0.8015 0.5386 0.4425 0.4425 0.1237 0.2583 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28649035
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400127.80757633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37993777
PAW double counting = 62283.49326237 -60665.72624545
entropy T*S EENTRO = -0.01561731
eigenvalues EBANDS = -2388.67543138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.92934772 eV
energy without entropy = -373.91373042 energy(sigma->0) = -373.92414196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.4544562E+01 (-0.1380278E+00)
number of electron 674.0000007 magnetization 51.3748081
augmentation part 201.0997804 magnetization 35.5863808
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.508194 electrons x Angstroem
Tr[quadrupol] -14396.057435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007556 eV
added-field ion interaction 16.644370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12835E+01 rms(broyden)= 0.12834E+01
rms(prec ) = 0.14413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.0724 0.9811 0.9811 0.5408 0.5408 0.3667 0.3667 0.1237 0.2425 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.28901637
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399996.49052361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58564835
PAW double counting = 62363.20586261 -60746.32565841
entropy T*S EENTRO = -0.00963741
eigenvalues EBANDS = -2526.86444953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47390936 eV
energy without entropy = -378.46427195 energy(sigma->0) = -378.47069689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.5387420E+01 (-0.1420426E+00)
number of electron 674.0000007 magnetization 48.4181913
augmentation part 200.9788011 magnetization 33.1855305
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.784497 electrons x Angstroem
Tr[quadrupol] -14394.158732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018005 eV
added-field ion interaction 46.759714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12469E+01 rms(broyden)= 0.12469E+01
rms(prec ) = 0.14659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
1.7663 1.2545 1.2545 0.6672 0.6672 0.4063 0.4063 0.1237 0.3166 0.2650
0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.39391130
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399956.00776965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.33547977
PAW double counting = 62336.70347858 -60718.23173057
entropy T*S EENTRO = -0.01353537
eigenvalues EBANDS = -2601.17699562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86132929 eV
energy without entropy = -383.84779393 energy(sigma->0) = -383.85681750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.5794951E+01 (-0.2251401E+00)
number of electron 674.0000007 magnetization 46.5386098
augmentation part 200.5520717 magnetization 31.9379331
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.949129 electrons x Angstroem
Tr[quadrupol] -14394.370613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026355 eV
added-field ion interaction 65.068129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92596E+00 rms(broyden)= 0.92592E+00
rms(prec ) = 0.98122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
1.8448 1.8448 0.8814 0.6686 0.6686 0.6207 0.3686 0.3686 0.1237 0.2623
0.2277 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.69397645
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399966.91504385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.69568323
PAW double counting = 62236.41712484 -60614.84955878
entropy T*S EENTRO = -0.00564359
eigenvalues EBANDS = -2613.82865092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.65628033 eV
energy without entropy = -389.65063675 energy(sigma->0) = -389.65439914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.2405012E+01 (-0.5812597E-01)
number of electron 674.0000007 magnetization 44.6429696
augmentation part 200.4793681 magnetization 30.4356075
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.068747 electrons x Angstroem
Tr[quadrupol] -14394.007401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033416 eV
added-field ion interaction 79.646078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63871E+00 rms(broyden)= 0.63869E+00
rms(prec ) = 0.65334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9202 1.9202 0.8068 0.8068 0.6566 0.6566 0.4098 0.4098 0.3933 0.1237
0.2538 0.2437 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.26486451
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399955.38449184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.95220400
PAW double counting = 62232.03173935 -60610.01258486
entropy T*S EENTRO = -0.01093012
eigenvalues EBANDS = -2641.03792582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.06129253 eV
energy without entropy = -392.05036241 energy(sigma->0) = -392.05764916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.2496332E+01 (-0.4156753E-01)
number of electron 674.0000007 magnetization 41.9451795
augmentation part 200.5176057 magnetization 28.3463019
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.154900 electrons x Angstroem
Tr[quadrupol] -14392.524363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039021 eV
added-field ion interaction 82.620703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65622E+00 rms(broyden)= 0.65621E+00
rms(prec ) = 0.70757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.1084 2.1084 0.8685 0.8685 0.6925 0.6925 0.6480 0.3969 0.3969 0.1237
0.3124 0.2571 0.2370 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.23388405
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399927.38749951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.05738685
PAW double counting = 62250.88543467 -60629.39428798
entropy T*S EENTRO = -0.01363054
eigenvalues EBANDS = -2672.07474416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.55762435 eV
energy without entropy = -394.54399381 energy(sigma->0) = -394.55308084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.2868916E+01 (-0.7301644E-01)
number of electron 674.0000007 magnetization 38.8256125
augmentation part 200.5175755 magnetization 26.1794198
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.191372 electrons x Angstroem
Tr[quadrupol] -14391.584464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041524 eV
added-field ion interaction 81.675217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70363E+00 rms(broyden)= 0.70362E+00
rms(prec ) = 0.79036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.3035 2.3035 1.0600 1.0600 0.6611 0.6611 0.6590 0.3868 0.3868 0.3759
0.1237 0.2868 0.2537 0.2271 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.28589503
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399912.59417095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.05207840
PAW double counting = 62220.39536598 -60598.98973004
entropy T*S EENTRO = -0.01378877
eigenvalues EBANDS = -2686.69802216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.42654025 eV
energy without entropy = -397.41275148 energy(sigma->0) = -397.42194399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.2874239E+01 (-0.8706608E-01)
number of electron 674.0000007 magnetization 34.2381356
augmentation part 200.4351180 magnetization 22.7355373
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.169125 electrons x Angstroem
Tr[quadrupol] -14391.073631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039988 eV
added-field ion interaction 62.708859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65882E+00 rms(broyden)= 0.65881E+00
rms(prec ) = 0.73650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
2.8166 2.4617 1.2361 1.2361 0.6484 0.6484 0.6141 0.6141 0.3899 0.3899
0.1237 0.3397 0.2531 0.2378 0.1895 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.32107317
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399917.75344465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.04097536
PAW double counting = 62157.36392323 -60535.59634052
entropy T*S EENTRO = -0.01455109
eigenvalues EBANDS = -2663.79824693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.30077918 eV
energy without entropy = -400.28622809 energy(sigma->0) = -400.29592881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12554
total energy-change (2. order) :-0.3915028E+01 (-0.1510227E+00)
number of electron 674.0000007 magnetization 28.3210727
augmentation part 200.2769552 magnetization 18.4473578
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.053305 electrons x Angstroem
Tr[quadrupol] -14391.828938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032458 eV
added-field ion interaction 53.353904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55746E+00 rms(broyden)= 0.55745E+00
rms(prec ) = 0.62212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
4.3421 2.3326 1.3355 1.3355 0.6561 0.6561 0.6829 0.6829 0.3923 0.3923
0.4393 0.1237 0.3002 0.2563 0.2375 0.1895 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.97364907
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.16713551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.21968794
PAW double counting = 62048.92180676 -60426.39868120
entropy T*S EENTRO = -0.01692593
eigenvalues EBANDS = -2634.88404076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.21580736 eV
energy without entropy = -404.19888143 energy(sigma->0) = -404.21016538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13030
total energy-change (2. order) :-0.4454595E+01 (-0.1925887E+00)
number of electron 674.0000007 magnetization 25.1852716
augmentation part 200.0780585 magnetization 17.6931900
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.823582 electrons x Angstroem
Tr[quadrupol] -14393.246128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019844 eV
added-field ion interaction 39.260274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64176E+00 rms(broyden)= 0.64175E+00
rms(prec ) = 0.76234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
4.8530 2.3897 1.3749 1.3749 0.6627 0.6627 0.6722 0.6722 0.5009 0.3908
0.3908 0.1237 0.2933 0.2730 0.2401 0.2302 0.1895 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.89263287
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399970.75208852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94287387
PAW double counting = 61925.87460057 -60302.69400629
entropy T*S EENTRO = -0.02589680
eigenvalues EBANDS = -2591.04435039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67040243 eV
energy without entropy = -408.64450563 energy(sigma->0) = -408.66177016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.1504924E+01 (-0.5361607E-01)
number of electron 674.0000007 magnetization 24.7802361
augmentation part 199.9773421 magnetization 18.7789861
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.730773 electrons x Angstroem
Tr[quadrupol] -14396.086784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015623 eV
added-field ion interaction 61.000405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59744E+00 rms(broyden)= 0.59744E+00
rms(prec ) = 0.69143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
4.8027 2.3568 1.3593 1.3593 0.6610 0.6610 0.6859 0.6859 0.5118 0.3909
0.3909 0.1237 0.3051 0.2724 0.2465 0.2357 0.1895 0.1950 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.63698384
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399999.60852918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79484082
PAW double counting = 61857.73169038 -60234.26837432
entropy T*S EENTRO = -0.02414835
eigenvalues EBANDS = -2584.57362222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17532676 eV
energy without entropy = -410.15117841 energy(sigma->0) = -410.16727731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.2590767E+00 (-0.3082917E-02)
number of electron 674.0000007 magnetization 25.5946192
augmentation part 199.9666705 magnetization 19.7926214
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.740959 electrons x Angstroem
Tr[quadrupol] -14397.045038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016062 eV
added-field ion interaction 75.115178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56753E+00 rms(broyden)= 0.56753E+00
rms(prec ) = 0.64583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
4.8227 2.3327 1.3473 1.3473 0.7355 0.6626 0.6626 0.6942 0.6942 0.5538
0.3900 0.3900 0.1237 0.3006 0.3006 0.2507 0.2363 0.1895 0.1949 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.75131865
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400004.20656388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54886512
PAW double counting = 61848.45140761 -60224.96432713
entropy T*S EENTRO = -0.02499745
eigenvalues EBANDS = -2594.12593868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43440351 eV
energy without entropy = -410.40940606 energy(sigma->0) = -410.42607102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.3055601E+00 (-0.2140815E-02)
number of electron 674.0000007 magnetization 28.3046308
augmentation part 199.9779059 magnetization 22.0349031
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.818522 electrons x Angstroem
Tr[quadrupol] -14397.049198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019601 eV
added-field ion interaction 90.304700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52583E+00 rms(broyden)= 0.52583E+00
rms(prec ) = 0.58122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
4.8228 2.1625 2.2899 1.3187 1.3187 0.6651 0.6651 0.7389 0.7389 0.5936
0.3912 0.3912 0.1237 0.3398 0.3398 0.2607 0.2607 0.2383 0.1993 0.1896
0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.93730168
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399997.35704218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77894540
PAW double counting = 61866.83166585 -60243.35676919
entropy T*S EENTRO = -0.02730996
eigenvalues EBANDS = -2616.07146725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12884339 eV
energy without entropy = -410.10153343 energy(sigma->0) = -410.11974007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12634
total energy-change (2. order) : 0.8744896E+00 (-0.1767251E-01)
number of electron 674.0000007 magnetization 31.5734434
augmentation part 200.0038883 magnetization 23.7343991
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.919924 electrons x Angstroem
Tr[quadrupol] -14394.655784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024758 eV
added-field ion interaction 71.300073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46292E+00 rms(broyden)= 0.46292E+00
rms(prec ) = 0.49881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
5.0215 4.0269 2.2406 1.3039 1.3039 0.8107 0.8107 0.6650 0.6650 0.5855
0.5855 0.3901 0.3901 0.3830 0.1237 0.3064 0.2628 0.2496 0.2378 0.1895
0.1963 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.92751804
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399977.45914778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59917882
PAW double counting = 61918.18187094 -60294.68202475
entropy T*S EENTRO = -0.02104564
eigenvalues EBANDS = -2616.93653573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25435383 eV
energy without entropy = -409.23330819 energy(sigma->0) = -409.24733862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12565
total energy-change (2. order) : 0.3761504E-01 (-0.1142752E-01)
number of electron 674.0000007 magnetization 34.5450046
augmentation part 200.0273040 magnetization 25.2521619
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.988333 electrons x Angstroem
Tr[quadrupol] -14392.405732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028577 eV
added-field ion interaction 58.909296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53984E+00 rms(broyden)= 0.53984E+00
rms(prec ) = 0.59806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
5.5998 4.9969 2.2873 1.3151 1.3151 0.8309 0.8309 0.6628 0.6628 0.5942
0.5942 0.4551 0.3898 0.3898 0.1237 0.3071 0.3071 0.2526 0.2371 0.2371
0.1896 0.1961 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.53292114
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399956.18949934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90180139
PAW double counting = 61965.09208086 -60341.76828945
entropy T*S EENTRO = -0.01005561
eigenvalues EBANDS = -2625.91153003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21673879 eV
energy without entropy = -409.20668318 energy(sigma->0) = -409.21338692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) : 0.7616314E+00 (-0.6435492E-02)
number of electron 674.0000007 magnetization 26.1994341
augmentation part 200.0416552 magnetization 16.1056306
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.065603 electrons x Angstroem
Tr[quadrupol] -14390.921227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033220 eV
added-field ion interaction 53.976831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59994E+00 rms(broyden)= 0.59994E+00
rms(prec ) = 0.63762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
6.5481 2.2262 1.7881 1.7881 1.3824 1.3824 0.8292 0.8292 0.6618 0.6618
0.6972 0.5365 0.5365 0.3893 0.3893 0.1237 0.3329 0.3172 0.2551 0.2456
0.2377 0.1895 0.1962 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.59581370
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399938.80992458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.82561207
PAW double counting = 61988.99386221 -60365.67452917
entropy T*S EENTRO = -0.00951095
eigenvalues EBANDS = -2638.51226290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45510735 eV
energy without entropy = -408.44559640 energy(sigma->0) = -408.45193703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15143
total energy-change (2. order) :-0.2704147E+01 (-0.7647281E-01)
number of electron 674.0000007 magnetization 18.0190680
augmentation part 199.9649011 magnetization 11.0089481
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.756184 electrons x Angstroem
Tr[quadrupol] -14396.246206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016729 eV
added-field ion interaction 65.377725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62701E+00 rms(broyden)= 0.62700E+00
rms(prec ) = 0.69588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
9.4473 2.2511 2.1113 2.1113 1.4658 1.4658 0.9207 0.9207 0.6596 0.6596
0.6749 0.5617 0.5617 0.3888 0.3888 0.1237 0.3407 0.3152 0.2565 0.2417
0.2417 0.2306 0.1895 0.1962 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.01319887
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400003.38790649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14919477
PAW double counting = 61895.71199196 -60272.40428588
entropy T*S EENTRO = -0.02566167
eigenvalues EBANDS = -2585.35161824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15925442 eV
energy without entropy = -411.13359276 energy(sigma->0) = -411.15070053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15717
total energy-change (2. order) :-0.1764088E+01 (-0.9987017E-01)
number of electron 674.0000007 magnetization 9.0392272
augmentation part 199.8791456 magnetization 5.6854606
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.340297 electrons x Angstroem
Tr[quadrupol] -14401.138354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003388 eV
added-field ion interaction 33.482524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64705E+00 rms(broyden)= 0.64702E+00
rms(prec ) = 0.67223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
12.3731 2.3690 2.3690 2.2404 1.4964 1.4964 0.9619 0.9619 0.6594 0.6594
0.6091 0.6091 0.5350 0.3891 0.3891 0.1237 0.3563 0.3563 0.3117 0.2556
0.2471 0.2377 0.1895 0.1963 0.1700 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.13133800
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400086.43296833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61359958
PAW double counting = 61785.44669373 -60162.10758363
entropy T*S EENTRO = -0.00992481
eigenvalues EBANDS = -2470.70032895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92334214 eV
energy without entropy = -412.91341733 energy(sigma->0) = -412.92003387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15301
total energy-change (2. order) :-0.2046562E+01 (-0.5969522E-01)
number of electron 674.0000007 magnetization 4.3580366
augmentation part 199.8361220 magnetization 2.9392034
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.117890 electrons x Angstroem
Tr[quadrupol] -14406.194161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -11.599384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42578E+00 rms(broyden)= 0.42576E+00
rms(prec ) = 0.45727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
13.7232 2.3939 2.3939 2.1817 1.5168 1.5168 0.9500 0.9500 0.6594 0.6594
0.6318 0.6318 0.5092 0.3905 0.3905 0.3806 0.1237 0.3464 0.3186 0.2806
0.2544 0.2381 0.2381 0.1961 0.1896 0.1696 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.05241199
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400177.36480767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78173277
PAW double counting = 61697.10892021 -60073.69314915
entropy T*S EENTRO = 0.01448259
eigenvalues EBANDS = -2335.00532666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96990365 eV
energy without entropy = -414.98438624 energy(sigma->0) = -414.97473118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.6783238E+00 (-0.1085193E-01)
number of electron 674.0000007 magnetization 4.3386830
augmentation part 199.8412206 magnetization 3.6848549
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.365498 electrons x Angstroem
Tr[quadrupol] -14408.587360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003908 eV
added-field ion interaction -34.871572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35455E+00 rms(broyden)= 0.35454E+00
rms(prec ) = 0.38928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
14.2237 2.4104 2.4104 2.1527 1.5453 1.5453 0.9004 0.9004 0.6591 0.6591
0.5994 0.5994 0.5944 0.5472 0.5472 0.3883 0.3883 0.1237 0.3541 0.3115
0.3115 0.2553 0.2458 0.2378 0.1895 0.1962 0.1698 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.77672182
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400215.63221342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12325443
PAW double counting = 61693.08995246 -60069.99067073
entropy T*S EENTRO = 0.00730068
eigenvalues EBANDS = -2273.15840494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64822742 eV
energy without entropy = -415.65552811 energy(sigma->0) = -415.65066098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.9175892E-01 (-0.1575001E-02)
number of electron 674.0000007 magnetization 4.6758794
augmentation part 199.8586265 magnetization 4.0767615
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.377042 electrons x Angstroem
Tr[quadrupol] -14408.645252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004159 eV
added-field ion interaction -35.972985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32633E+00 rms(broyden)= 0.32633E+00
rms(prec ) = 0.36333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
15.6064 2.5433 2.5433 2.0256 1.6576 1.6576 1.0083 1.0083 0.8290 0.8290
0.6609 0.6609 0.5995 0.5608 0.5608 0.3890 0.3890 0.4047 0.1237 0.3364
0.3142 0.2675 0.2538 0.2448 0.2377 0.1895 0.1962 0.1698 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.67505867
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400211.82874210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99094796
PAW double counting = 61713.31493237 -60090.46953793
entropy T*S EENTRO = 0.00564807
eigenvalues EBANDS = -2275.56412565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73998635 eV
energy without entropy = -415.74563442 energy(sigma->0) = -415.74186904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11605
total energy-change (2. order) :-0.3364562E+00 (-0.4147184E-02)
number of electron 674.0000007 magnetization 3.7042330
augmentation part 199.9079901 magnetization 3.1163602
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.386132 electrons x Angstroem
Tr[quadrupol] -14408.737585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004362 eV
added-field ion interaction -35.688094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32631E+00 rms(broyden)= 0.32631E+00
rms(prec ) = 0.37710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
17.4838 2.5083 2.5083 1.9635 1.9635 1.6096 1.1378 1.1378 0.8760 0.8760
0.6602 0.6602 0.5739 0.5739 0.5163 0.5163 0.3891 0.3891 0.1237 0.3389
0.3154 0.2938 0.2549 0.2454 0.2377 0.1895 0.1963 0.2043 0.1699 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.95974658
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400200.49571116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53531564
PAW double counting = 61754.27589099 -60131.98072875
entropy T*S EENTRO = 0.00753121
eigenvalues EBANDS = -2286.51431928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07644250 eV
energy without entropy = -416.08397371 energy(sigma->0) = -416.07895290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11728
total energy-change (2. order) :-0.2396893E+00 (-0.4193228E-02)
number of electron 674.0000007 magnetization 2.4741625
augmentation part 199.9713301 magnetization 2.0454362
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.445981 electrons x Angstroem
Tr[quadrupol] -14409.382998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005819 eV
added-field ion interaction -39.889010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27571E+00 rms(broyden)= 0.27571E+00
rms(prec ) = 0.33114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
18.7278 2.3916 2.3916 2.1745 2.1745 1.4324 1.1813 1.1813 0.9277 0.9277
0.6600 0.6600 0.6131 0.6131 0.5051 0.5051 0.3888 0.3888 0.3566 0.3566
0.1237 0.3100 0.2724 0.2550 0.2452 0.2379 0.1962 0.1895 0.1699 0.1764
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.75737317
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400196.59092917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11140047
PAW double counting = 61785.37610992 -60163.69080556
entropy T*S EENTRO = 0.00406759
eigenvalues EBANDS = -2285.41918048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31613179 eV
energy without entropy = -416.32019938 energy(sigma->0) = -416.31748765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.1061181E+00 (-0.1842692E-02)
number of electron 674.0000007 magnetization 1.5903167
augmentation part 200.0024064 magnetization 1.3856152
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.499598 electrons x Angstroem
Tr[quadrupol] -14409.877229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007302 eV
added-field ion interaction -43.193935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20820E+00 rms(broyden)= 0.20819E+00
rms(prec ) = 0.25408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
20.4905 2.2673 2.2673 2.2916 2.2916 1.4216 1.3518 1.3518 0.9916 0.9916
0.6606 0.6606 0.6711 0.6711 0.5843 0.4914 0.4914 0.3885 0.3885 0.1237
0.3542 0.3076 0.3076 0.2565 0.2510 0.2378 0.2430 0.1895 0.1962 0.1761
0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.45096503
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400194.90188704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86446996
PAW double counting = 61791.86791720 -60170.47228131
entropy T*S EENTRO = 0.00416547
eigenvalues EBANDS = -2283.37143146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42224990 eV
energy without entropy = -416.42641536 energy(sigma->0) = -416.42363838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.2325182E+00 (-0.1469894E-02)
number of electron 674.0000007 magnetization 1.4736779
augmentation part 200.0442026 magnetization 1.4318216
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.498997 electrons x Angstroem
Tr[quadrupol] -14409.797118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007285 eV
added-field ion interaction -41.653144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18816E+00 rms(broyden)= 0.18816E+00
rms(prec ) = 0.23366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
21.1146 2.2264 2.2264 2.2780 2.2780 1.5683 1.4292 1.4292 0.9897 0.9897
0.6611 0.6611 0.7002 0.7002 0.5839 0.5147 0.5147 0.3889 0.3889 0.4087
0.1237 0.3247 0.3247 0.3013 0.2556 0.2467 0.2386 0.2386 0.1895 0.1962
0.1759 0.1699 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.99177362
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400179.53876051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48573574
PAW double counting = 61786.87261469 -60165.60858689
entropy T*S EENTRO = 0.00334732
eigenvalues EBANDS = -2299.99672436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65476813 eV
energy without entropy = -416.65811545 energy(sigma->0) = -416.65588391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.1245750E+00 (-0.7905686E-03)
number of electron 674.0000007 magnetization 1.4994599
augmentation part 200.0723365 magnetization 1.4818389
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.457527 electrons x Angstroem
Tr[quadrupol] -14409.258540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006124 eV
added-field ion interaction -36.826448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17407E+00 rms(broyden)= 0.17407E+00
rms(prec ) = 0.22004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
21.3760 2.4652 2.4652 2.1871 2.1871 1.8271 1.3372 1.3372 0.9931 0.9931
0.8705 0.8705 0.6609 0.6609 0.5730 0.5730 0.5283 0.5283 0.3888 0.3888
0.1237 0.3432 0.3432 0.3094 0.2842 0.2552 0.2462 0.2378 0.2378 0.1962
0.1895 0.1760 0.1699 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.81963026
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400159.74246425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26766869
PAW double counting = 61782.98256927 -60161.72510107
entropy T*S EENTRO = 0.00280364
eigenvalues EBANDS = -2324.52028190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77934311 eV
energy without entropy = -416.78214675 energy(sigma->0) = -416.78027765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11231
total energy-change (2. order) :-0.9614372E-01 (-0.1108562E-02)
number of electron 674.0000007 magnetization 1.5274417
augmentation part 200.0963247 magnetization 1.4825620
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.373759 electrons x Angstroem
Tr[quadrupol] -14408.184321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -28.968731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14389E+00 rms(broyden)= 0.14389E+00
rms(prec ) = 0.18153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
21.6097 2.6958 2.6958 2.1946 2.1946 2.0729 1.2265 1.2265 1.0900 1.0900
0.9655 0.9655 0.6605 0.6605 0.6074 0.6074 0.5102 0.5102 0.3887 0.3887
0.4276 0.1237 0.3527 0.3078 0.3078 0.2821 0.2552 0.2456 0.2374 0.2374
0.1962 0.1895 0.1760 0.1699 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.67938457
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400128.69053421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06464828
PAW double counting = 61784.11167402 -60162.84259342
entropy T*S EENTRO = 0.00290134
eigenvalues EBANDS = -2363.33679968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87548683 eV
energy without entropy = -416.87838816 energy(sigma->0) = -416.87645394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.1403239E+00 (-0.1296028E-02)
number of electron 674.0000007 magnetization 1.5428168
augmentation part 200.1233743 magnetization 1.4492671
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.265875 electrons x Angstroem
Tr[quadrupol] -14406.791978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002068 eV
added-field ion interaction -19.020530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10092E+00 rms(broyden)= 0.10092E+00
rms(prec ) = 0.12400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
21.7637 2.7645 2.7645 2.2050 2.2050 2.2723 1.2556 1.2556 1.1674 1.1674
0.9446 0.9446 0.6605 0.6605 0.6365 0.6365 0.5076 0.5076 0.5216 0.3887
0.3887 0.1237 0.3546 0.3238 0.3238 0.2991 0.2607 0.2546 0.2455 0.2369
0.2369 0.1895 0.1962 0.1760 0.1699 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.62960394
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400090.11794247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79620282
PAW double counting = 61787.59531866 -60166.33206158
entropy T*S EENTRO = 0.00212631
eigenvalues EBANDS = -2411.72489064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01581070 eV
energy without entropy = -417.01793701 energy(sigma->0) = -417.01651947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10826
total energy-change (2. order) :-0.1469528E+00 (-0.5016027E-03)
number of electron 674.0000007 magnetization 1.5713387
augmentation part 200.1392203 magnetization 1.4427638
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.194603 electrons x Angstroem
Tr[quadrupol] -14405.894543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction -12.179876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84574E-01 rms(broyden)= 0.84572E-01
rms(prec ) = 0.10106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
21.8505 2.8322 2.8322 2.4202 2.2088 2.2088 1.2935 1.2935 1.2248 1.2248
0.9286 0.9286 0.6606 0.6606 0.6636 0.6636 0.5571 0.5186 0.5186 0.3887
0.3887 0.3910 0.1237 0.3390 0.3243 0.3069 0.2776 0.2551 0.2458 0.2375
0.2375 0.1895 0.1962 0.1956 0.1760 0.1699 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.47121884
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400066.08358762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57269597
PAW double counting = 61791.07990106 -60169.83597915
entropy T*S EENTRO = 0.00257870
eigenvalues EBANDS = -2442.50542357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16276349 eV
energy without entropy = -417.16534220 energy(sigma->0) = -417.16362306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.1192447E+00 (-0.5140709E-03)
number of electron 674.0000007 magnetization 1.5272076
augmentation part 200.1565599 magnetization 1.3513490
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.109978 electrons x Angstroem
Tr[quadrupol] -14404.748125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -5.898923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65165E-01 rms(broyden)= 0.65164E-01
rms(prec ) = 0.76755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
21.9141 3.1243 3.1243 2.2158 2.2158 2.2415 1.5487 1.5487 1.1824 1.1824
0.9427 0.9427 0.6607 0.6607 0.7318 0.7318 0.5565 0.5565 0.5483 0.5483
0.3887 0.3887 0.1237 0.3542 0.3542 0.3102 0.3007 0.2729 0.2552 0.2457
0.2373 0.2373 0.1962 0.1895 0.1760 0.1699 0.1680 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75292579
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400039.08578721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37315609
PAW double counting = 61796.28411852 -60175.06928072
entropy T*S EENTRO = 0.00192584
eigenvalues EBANDS = -2475.67489872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28200815 eV
energy without entropy = -417.28393399 energy(sigma->0) = -417.28265009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.7819922E-01 (-0.5810541E-03)
number of electron 674.0000007 magnetization 1.2503350
augmentation part 200.1732976 magnetization 1.0346122
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.020136 electrons x Angstroem
Tr[quadrupol] -14403.347046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.959872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52724E-01 rms(broyden)= 0.52721E-01
rms(prec ) = 0.57799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
22.0141 3.6203 3.6203 2.2295 2.2295 2.0770 2.0770 1.4471 1.2149 1.2149
0.9382 0.9382 0.8249 0.8249 0.6606 0.6606 0.6205 0.6205 0.5252 0.5252
0.3887 0.3887 0.3982 0.1237 0.3351 0.3285 0.3026 0.2981 0.2629 0.2549
0.2461 0.2372 0.2372 0.1962 0.1895 0.1760 0.1699 0.1680 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69231825
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -400008.55031055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21049262
PAW double counting = 61806.28705111 -60185.13764636
entropy T*S EENTRO = 0.00210413
eigenvalues EBANDS = -2511.00004883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36020737 eV
energy without entropy = -417.36231150 energy(sigma->0) = -417.36090874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12448
total energy-change (2. order) : 0.2551473E-02 (-0.1071384E-02)
number of electron 674.0000007 magnetization 0.7322802
augmentation part 200.1969185 magnetization 0.5122877
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.096590 electrons x Angstroem
Tr[quadrupol] -14401.268811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 3.451703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49296E-01 rms(broyden)= 0.49292E-01
rms(prec ) = 0.51913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
22.2924 5.2328 2.9550 2.3893 2.3893 2.2344 2.2344 1.3868 1.2544 1.2544
0.9189 0.9189 0.8959 0.8959 0.6606 0.6606 0.6457 0.6457 0.5600 0.5220
0.5220 0.3887 0.3887 0.1237 0.3556 0.3556 0.3085 0.3085 0.2818 0.2552
0.2530 0.2455 0.2373 0.2373 0.1895 0.1962 0.1760 0.1699 0.1680 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10363291
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399964.46863220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09975545
PAW double counting = 61824.50258298 -60203.49428853
entropy T*S EENTRO = 0.00153783
eigenvalues EBANDS = -2559.23807659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35765589 eV
energy without entropy = -417.35919372 energy(sigma->0) = -417.35816850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.5198968E-01 (-0.5280577E-03)
number of electron 674.0000007 magnetization 0.3470506
augmentation part 200.2060795 magnetization 0.2164258
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.134064 electrons x Angstroem
Tr[quadrupol] -14400.289882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction 3.990871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38546E-01 rms(broyden)= 0.38544E-01
rms(prec ) = 0.41226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
22.5048 6.4649 2.5818 2.5818 2.5175 2.2321 2.2321 1.3869 1.2851 1.2851
0.9271 0.9271 0.9475 0.9475 0.6607 0.6607 0.7352 0.6311 0.6311 0.5239
0.5239 0.3887 0.3887 0.3907 0.1237 0.3518 0.3518 0.3095 0.3021 0.2767
0.2553 0.2462 0.2462 0.2372 0.2372 0.1895 0.1962 0.1760 0.1699 0.1680
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64254770
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399943.34331095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00216320
PAW double counting = 61830.74663089 -60209.79481017
entropy T*S EENTRO = 0.00121948
eigenvalues EBANDS = -2580.79991799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40964557 eV
energy without entropy = -417.41086505 energy(sigma->0) = -417.41005206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.8879312E-01 (-0.4236375E-03)
number of electron 674.0000007 magnetization 0.2816537
augmentation part 200.2087735 magnetization 0.2397547
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.151270 electrons x Angstroem
Tr[quadrupol] -14400.035354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000669 eV
added-field ion interaction 10.821776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29290E-01 rms(broyden)= 0.29288E-01
rms(prec ) = 0.32298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
22.5593 6.5877 2.6401 2.6401 2.4703 2.2332 2.2332 1.3185 1.3185 1.2428
1.2428 0.9390 0.9390 0.9532 0.9532 0.6606 0.6606 0.6272 0.6272 0.5223
0.5223 0.5354 0.3887 0.3887 0.3855 0.1237 0.3449 0.3360 0.3089 0.3008
0.2761 0.2552 0.2460 0.2450 0.2373 0.2373 0.1895 0.1962 0.1760 0.1699
0.1680 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47330925
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399932.96232293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90185788
PAW double counting = 61830.63407324 -60209.68382257
entropy T*S EENTRO = 0.00141346
eigenvalues EBANDS = -2597.99877928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49843869 eV
energy without entropy = -417.49985215 energy(sigma->0) = -417.49890984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.7492468E-01 (-0.3999533E-03)
number of electron 674.0000007 magnetization 0.1400531
augmentation part 200.2050917 magnetization 0.1278987
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.137913 electrons x Angstroem
Tr[quadrupol] -14399.977985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 12.746594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23730E-01 rms(broyden)= 0.23729E-01
rms(prec ) = 0.25536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
22.7211 7.7776 2.7079 2.7079 2.2338 2.2338 2.3294 1.7334 1.7334 1.2558
1.2558 0.9313 0.9313 0.9790 0.9790 0.6606 0.6606 0.6378 0.6378 0.6077
0.5226 0.5226 0.3887 0.3887 0.4523 0.1237 0.3568 0.3568 0.3116 0.3116
0.2998 0.2736 0.2553 0.2458 0.2447 0.2372 0.2372 0.1895 0.1962 0.1760
0.1699 0.1680 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39823962
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399930.93052464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84443382
PAW double counting = 61830.47136981 -60209.51250679
entropy T*S EENTRO = 0.00125455
eigenvalues EBANDS = -2601.98146200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57336337 eV
energy without entropy = -417.57461792 energy(sigma->0) = -417.57378155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11798
total energy-change (2. order) :-0.6461152E-01 (-0.4540319E-03)
number of electron 674.0000007 magnetization 0.0104383
augmentation part 200.1982897 magnetization 0.0245690
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.154112 electrons x Angstroem
Tr[quadrupol] -14399.476875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction 9.645598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25752E-01 rms(broyden)= 0.25751E-01
rms(prec ) = 0.32622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
22.9453 8.8120 2.8555 2.8555 2.2320 2.2320 2.1592 2.1592 1.6559 1.2679
1.2679 1.0206 1.0206 0.9306 0.9306 0.6606 0.6606 0.6501 0.6501 0.6356
0.6356 0.5252 0.5252 0.3887 0.3887 0.4063 0.1237 0.3506 0.3506 0.3079
0.3079 0.2962 0.2726 0.2551 0.2461 0.2441 0.2372 0.2372 0.1895 0.1962
0.1760 0.1699 0.1680 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.29710595
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399926.60060384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79886758
PAW double counting = 61830.12579072 -60209.14062871
entropy T*S EENTRO = 0.00126067
eigenvalues EBANDS = -2603.25559953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63797489 eV
energy without entropy = -417.63923556 energy(sigma->0) = -417.63839511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.3362997E-01 (-0.1179691E-03)
number of electron 674.0000007 magnetization -0.0613304
augmentation part 200.1961480 magnetization -0.0320418
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.143557 electrons x Angstroem
Tr[quadrupol] -14399.430476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 12.411583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16367E-01 rms(broyden)= 0.16366E-01
rms(prec ) = 0.17798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
23.2245 8.5412 2.8116 2.2069 2.2069 2.1020 2.1020 1.5987 1.2412 1.2412
0.9201 0.9201 0.7789 0.7789 0.6446 0.6446 0.5248 0.5248 0.5251 0.5251
0.5301 0.1413 0.3865 0.3573 0.3573 0.1651 0.1678 0.1718 0.1755 0.1921
0.2007 0.3073 0.3035 0.3035 0.2724 0.2569 0.2374 0.2385 0.2466 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.06318255
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399924.05898878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76574486
PAW double counting = 61827.56994652 -60206.56503391
entropy T*S EENTRO = 0.00113543
eigenvalues EBANDS = -2608.58342380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67160486 eV
energy without entropy = -417.67274029 energy(sigma->0) = -417.67198334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.1204405E-01 (-0.7840721E-04)
number of electron 674.0000007 magnetization -0.0067234
augmentation part 200.1874265 magnetization 0.0299431
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.125214 electrons x Angstroem
Tr[quadrupol] -14399.402539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 7.836966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13064E-01 rms(broyden)= 0.13062E-01
rms(prec ) = 0.16479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
23.0535 9.3086 2.8114 2.2134 2.2134 2.2643 2.2643 1.4568 1.2924 1.2924
0.9196 0.9196 0.9088 0.7519 0.7519 0.5930 0.5930 0.5653 0.5653 0.5099
0.5099 0.4019 0.3631 0.3631 0.1437 0.1652 0.1678 0.1719 0.1754 0.1921
0.2002 0.3118 0.3015 0.3015 0.2785 0.2785 0.2727 0.2479 0.2439 0.2375
0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.48871011
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399929.02656391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77527402
PAW double counting = 61820.64784855 -60199.57001615
entropy T*S EENTRO = 0.00130197
eigenvalues EBANDS = -2599.13603577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68364891 eV
energy without entropy = -417.68495088 energy(sigma->0) = -417.68408290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.2927949E-01 (-0.4402550E-04)
number of electron 674.0000007 magnetization -0.0114797
augmentation part 200.1843833 magnetization 0.0079012
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.118765 electrons x Angstroem
Tr[quadrupol] -14399.255598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction 6.015877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16835E-01 rms(broyden)= 0.16834E-01
rms(prec ) = 0.24459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
23.0728 9.7681 2.8207 2.2041 2.2041 2.3542 2.3542 1.3824 1.3824 1.1584
1.1584 0.9253 0.9253 0.8482 0.8482 0.6274 0.6274 0.5176 0.5176 0.5585
0.5585 0.5080 0.4025 0.3682 0.3682 0.1459 0.1653 0.1678 0.1739 0.1747
0.1922 0.2009 0.3029 0.3029 0.3073 0.2917 0.2719 0.2544 0.2450 0.2401
0.2401 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.66766690
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399928.26592895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74970414
PAW double counting = 61821.14545706 -60200.05976939
entropy T*S EENTRO = 0.00125488
eigenvalues EBANDS = -2598.08714531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71292840 eV
energy without entropy = -417.71418328 energy(sigma->0) = -417.71334669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.3117392E-01 (-0.3342523E-04)
number of electron 674.0000007 magnetization -0.1107710
augmentation part 200.1822076 magnetization -0.0954006
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.108001 electrons x Angstroem
Tr[quadrupol] -14399.241124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction 4.826184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16300E-01 rms(broyden)= 0.16300E-01
rms(prec ) = 0.23889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
23.1956 10.1808 2.8379 2.1731 2.1731 2.4194 2.4194 1.7525 1.7525 1.2079
1.2079 0.9227 0.9227 0.8518 0.8518 0.6580 0.6580 0.5233 0.5233 0.5808
0.5576 0.5576 0.4173 0.1430 0.3701 0.3701 0.1652 0.1677 0.1704 0.1758
0.1920 0.1993 0.3378 0.3018 0.3018 0.3043 0.2913 0.2719 0.2547 0.2373
0.2379 0.2454 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.47804544
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399929.21533320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72219948
PAW double counting = 61820.33143333 -60199.24045023
entropy T*S EENTRO = 0.00131303
eigenvalues EBANDS = -2595.95714242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74410232 eV
energy without entropy = -417.74541534 energy(sigma->0) = -417.74453999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.3840502E-01 (-0.4136431E-04)
number of electron 674.0000007 magnetization -0.0918049
augmentation part 200.1833160 magnetization -0.0595179
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.090737 electrons x Angstroem
Tr[quadrupol] -14399.375475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 4.054721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11030E-01 rms(broyden)= 0.11029E-01
rms(prec ) = 0.13747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
23.1110 10.8227 2.1672 2.1672 2.8674 2.5855 2.5855 1.7077 1.7077 1.2498
1.2498 0.9102 0.9102 0.9310 0.9310 0.6924 0.6924 0.5324 0.5324 0.5570
0.5570 0.5811 0.5811 0.4053 0.1314 0.3652 0.3652 0.1752 0.1650 0.1679
0.1703 0.1917 0.1985 0.3256 0.3059 0.3022 0.3022 0.2732 0.2620 0.2564
0.2373 0.2379 0.2436 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70668249
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399932.01956633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68611048
PAW double counting = 61818.35488760 -60197.27239766
entropy T*S EENTRO = 0.00137408
eigenvalues EBANDS = -2592.37543027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78250734 eV
energy without entropy = -417.78388142 energy(sigma->0) = -417.78296537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.1655061E-01 (-0.1837933E-04)
number of electron 674.0000007 magnetization -0.0155354
augmentation part 200.1836331 magnetization 0.0122451
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.083080 electrons x Angstroem
Tr[quadrupol] -14399.400197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 3.712567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10185E-01 rms(broyden)= 0.10185E-01
rms(prec ) = 0.14100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
19.7393 8.0353 2.2943 2.2943 2.3883 2.2267 2.2267 1.4480 1.1696 1.1696
0.9100 0.9100 0.8493 0.8493 0.7916 0.6195 0.6059 0.6059 0.5393 0.5393
0.4598 0.0865 0.4165 0.3801 0.3515 0.1759 0.1647 0.1699 0.1678 0.3102
0.3102 0.2985 0.2985 0.1966 0.2142 0.2729 0.2371 0.2469 0.2469 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.36456761
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399932.80470873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67058461
PAW double counting = 61817.99585799 -60196.91980105
entropy T*S EENTRO = 0.00141627
eigenvalues EBANDS = -2591.24280691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79905795 eV
energy without entropy = -417.80047422 energy(sigma->0) = -417.79953004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.3579496E-02 (-0.1160010E-04)
number of electron 674.0000007 magnetization 0.0292622
augmentation part 200.1844728 magnetization 0.0399372
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.079298 electrons x Angstroem
Tr[quadrupol] -14399.463004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 3.780152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71963E-02 rms(broyden)= 0.71961E-02
rms(prec ) = 0.10411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
19.5838 8.8247 2.3051 2.3051 2.4680 2.4680 2.2187 1.7050 1.1501 1.1501
1.1336 0.8904 0.8904 0.8124 0.8124 0.7172 0.5556 0.5556 0.6080 0.5436
0.5436 0.0861 0.4130 0.4130 0.3678 0.1759 0.1648 0.1706 0.1678 0.3353
0.1965 0.2134 0.3087 0.3022 0.3022 0.2850 0.2729 0.2371 0.2444 0.2469
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43217070
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399934.23204325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66834078
PAW double counting = 61819.37707803 -60198.31746169
entropy T*S EENTRO = 0.00133751
eigenvalues EBANDS = -2589.86789179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80263745 eV
energy without entropy = -417.80397496 energy(sigma->0) = -417.80308328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.8492548E-02 (-0.1584521E-04)
number of electron 674.0000007 magnetization 0.0380561
augmentation part 200.1838561 magnetization 0.0376652
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.073759 electrons x Angstroem
Tr[quadrupol] -14399.576724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 4.396361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40658E-02 rms(broyden)= 0.40650E-02
rms(prec ) = 0.42513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
19.6308 9.5886 2.3112 2.3112 2.5428 2.5428 2.3417 1.7437 1.2092 1.1532
1.1532 0.8931 0.8931 0.8350 0.8350 0.7181 0.6156 0.5552 0.5552 0.5564
0.5564 0.0695 0.4703 0.4392 0.3853 0.3659 0.1646 0.1758 0.1709 0.1678
0.1966 0.2128 0.3321 0.3050 0.3000 0.3000 0.2729 0.2640 0.2372 0.2440
0.2472 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04840413
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399935.86917142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66269396
PAW double counting = 61819.29972156 -60198.23981865
entropy T*S EENTRO = 0.00138006
eigenvalues EBANDS = -2588.85017189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81112999 eV
energy without entropy = -417.81251005 energy(sigma->0) = -417.81159001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8713
total energy-change (2. order) :-0.2524517E-02 (-0.5474399E-05)
number of electron 674.0000007 magnetization 0.0307429
augmentation part 200.1833312 magnetization 0.0262068
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.069474 electrons x Angstroem
Tr[quadrupol] -14399.684197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 5.177432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41289E-02 rms(broyden)= 0.41287E-02
rms(prec ) = 0.49461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
19.6914 10.1947 2.3315 2.3315 2.5329 2.5329 2.4467 1.7412 1.3996 1.1048
1.1048 0.8824 0.8824 1.0138 0.8024 0.7374 0.7374 0.5877 0.5877 0.4886
0.4886 0.4857 0.4857 0.0581 0.4070 0.3787 0.3424 0.1646 0.1758 0.1711
0.1678 0.1966 0.2147 0.3152 0.3037 0.3037 0.3024 0.2729 0.2611 0.2372
0.2441 0.2474 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82949286
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399937.14940747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66253609
PAW double counting = 61818.98890018 -60197.92647974
entropy T*S EENTRO = 0.00139291
eigenvalues EBANDS = -2588.35592161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81365451 eV
energy without entropy = -417.81504743 energy(sigma->0) = -417.81411882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7331
total energy-change (2. order) :-0.9578417E-03 (-0.2399338E-05)
number of electron 674.0000007 magnetization 0.0210029
augmentation part 200.1831116 magnetization 0.0157498
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.066594 electrons x Angstroem
Tr[quadrupol] -14399.725262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 5.360151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19292E-02 rms(broyden)= 0.19289E-02
rms(prec ) = 0.21061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
19.6678 10.6750 2.3188 2.3188 2.6006 2.4847 2.4847 1.7943 1.6746 1.1361
1.1361 1.0475 0.8786 0.8786 0.7389 0.7256 0.7256 0.6132 0.6132 0.5304
0.5304 0.5633 0.5633 0.0719 0.4172 0.3959 0.3632 0.1647 0.1757 0.1678
0.1709 0.3403 0.1966 0.2142 0.3065 0.3065 0.2976 0.2810 0.2729 0.2569
0.2370 0.2474 0.2449 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01222316
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399937.71682901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66260695
PAW double counting = 61818.80375380 -60197.73917591
entropy T*S EENTRO = 0.00139552
eigenvalues EBANDS = -2587.97441912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81461235 eV
energy without entropy = -417.81600787 energy(sigma->0) = -417.81507753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7116
total energy-change (2. order) :-0.7655690E-03 (-0.1782711E-05)
number of electron 674.0000007 magnetization 0.0044317
augmentation part 200.1833802 magnetization 0.0004618
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.065283 electrons x Angstroem
Tr[quadrupol] -14399.740234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction 5.449457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13469E-02 rms(broyden)= 0.13465E-02
rms(prec ) = 0.15509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
13.0794 10.6719 2.1905 2.1905 2.7269 2.5042 1.7846 1.7846 1.4144 0.8631
0.8631 0.8714 0.8238 0.8238 0.7805 0.7028 0.5879 0.5879 0.5288 0.5288
0.0651 0.4093 0.3785 0.3691 0.3572 0.1645 0.1679 0.1703 0.1757 0.2049
0.3257 0.3070 0.2999 0.2731 0.2779 0.2537 0.2367 0.2476 0.2435 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10153449
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399937.82970397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66161228
PAW double counting = 61818.69380123 -60197.62852043
entropy T*S EENTRO = 0.00138526
eigenvalues EBANDS = -2587.95131905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81537792 eV
energy without entropy = -417.81676319 energy(sigma->0) = -417.81583968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7167
total energy-change (2. order) :-0.7549366E-03 (-0.1919282E-05)
number of electron 674.0000007 magnetization -0.0028065
augmentation part 200.1837233 magnetization -0.0033614
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.062912 electrons x Angstroem
Tr[quadrupol] -14399.655780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 3.374458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11060E-02 rms(broyden)= 0.11056E-02
rms(prec ) = 0.14423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
13.4857 10.6233 3.1536 2.2134 2.2134 2.4353 1.8721 1.8721 1.4122 1.0667
0.8793 0.8793 0.8702 0.7902 0.7902 0.7312 0.5810 0.5810 0.5265 0.5265
0.0667 0.4825 0.4091 0.3759 0.3686 0.1645 0.1680 0.1701 0.1757 0.3415
0.2044 0.3076 0.2996 0.2996 0.2776 0.2731 0.2367 0.2519 0.2486 0.2436
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02654424
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399938.06634411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66049412
PAW double counting = 61818.55260489 -60197.48760185
entropy T*S EENTRO = 0.00139573
eigenvalues EBANDS = -2585.63905815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81613286 eV
energy without entropy = -417.81752858 energy(sigma->0) = -417.81659810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6329
total energy-change (2. order) :-0.4426473E-03 (-0.8331804E-06)
number of electron 674.0000007 magnetization -0.0048586
augmentation part 200.1838563 magnetization -0.0041373
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.061390 electrons x Angstroem
Tr[quadrupol] -14399.646248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 2.560140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74997E-03 rms(broyden)= 0.74943E-03
rms(prec ) = 0.84845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
13.5802 10.6153 3.4938 2.2175 2.2175 2.4205 1.9706 1.9706 1.4484 1.2230
0.8607 0.8607 0.8055 0.8055 0.8547 0.7710 0.6446 0.5832 0.5832 0.5246
0.5246 0.0616 0.4105 0.3852 0.3691 0.3591 0.2003 0.1645 0.1679 0.1707
0.1756 0.3232 0.3070 0.2990 0.2849 0.2739 0.2723 0.2367 0.2410 0.2436
0.2518 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21223255
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399938.61330428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66058749
PAW double counting = 61818.56346432 -60197.49919042
entropy T*S EENTRO = 0.00139162
eigenvalues EBANDS = -2584.27758904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81657551 eV
energy without entropy = -417.81796713 energy(sigma->0) = -417.81703938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5203
total energy-change (2. order) :-0.2822700E-03 (-0.5389251E-06)
number of electron 674.0000007 magnetization -0.0034161
augmentation part 200.1836661 magnetization -0.0023135
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060568 electrons x Angstroem
Tr[quadrupol] -14399.653532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.345137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51488E-03 rms(broyden)= 0.51419E-03
rms(prec ) = 0.58212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
13.7499 10.5758 3.7418 2.2078 2.2078 2.3622 2.3622 1.9362 1.4486 1.3048
0.8544 0.8544 0.8977 0.8977 0.8284 0.8284 0.6967 0.5874 0.5874 0.5388
0.5388 0.0656 0.4290 0.4093 0.3862 0.3696 0.3613 0.1645 0.1679 0.1695
0.1758 0.1997 0.3213 0.3060 0.2984 0.2775 0.2737 0.2649 0.2367 0.2405
0.2436 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99723245
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399938.97872369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66111439
PAW double counting = 61818.63137070 -60197.56680386
entropy T*S EENTRO = 0.00139666
eigenvalues EBANDS = -2583.69827669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81685778 eV
energy without entropy = -417.81825444 energy(sigma->0) = -417.81732333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4559
total energy-change (2. order) :-0.1958698E-03 (-0.2954380E-06)
number of electron 674.0000007 magnetization -0.0014476
augmentation part 200.1835033 magnetization -0.0007701
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060026 electrons x Angstroem
Tr[quadrupol] -14399.662309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.324148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35447E-03 rms(broyden)= 0.35349E-03
rms(prec ) = 0.41005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
13.7640 10.5602 4.1939 2.2209 2.2209 2.3943 2.3943 1.8969 1.4508 1.3077
0.8725 0.8725 0.9960 0.9960 0.7739 0.7739 0.7781 0.6632 0.6018 0.6018
0.5402 0.5402 0.0657 0.4126 0.3912 0.3697 0.3583 0.1645 0.1679 0.1695
0.1757 0.1996 0.3295 0.3135 0.2967 0.3062 0.2741 0.2741 0.2585 0.2347
0.2384 0.2426 0.2487 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97624518
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.19878143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66155335
PAW double counting = 61818.72199640 -60197.65735665
entropy T*S EENTRO = 0.00139039
eigenvalues EBANDS = -2583.45793315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81705365 eV
energy without entropy = -417.81844404 energy(sigma->0) = -417.81751711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4153
total energy-change (2. order) :-0.1146770E-03 (-0.1825931E-06)
number of electron 674.0000007 magnetization -0.0009079
augmentation part 200.1834762 magnetization -0.0005166
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.059358 electrons x Angstroem
Tr[quadrupol] -14399.680877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.475405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41132E-03 rms(broyden)= 0.41048E-03
rms(prec ) = 0.56496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
10.8004 10.8004 4.3802 2.3834 2.3834 2.0697 1.5246 1.0279 1.0279 1.3544
1.1938 0.9516 0.6434 0.6434 0.7891 0.7606 0.7606 0.6687 0.6687 0.5616
0.5616 0.0610 0.4161 0.3799 0.3599 0.1648 0.1679 0.1760 0.1964 0.3258
0.3085 0.2958 0.2925 0.2302 0.2775 0.2724 0.2585 0.2524 0.2406 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12750468
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.40050515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66188609
PAW double counting = 61818.69056009 -60197.62586659
entropy T*S EENTRO = 0.00139359
eigenvalues EBANDS = -2583.40797330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81716832 eV
energy without entropy = -417.81856191 energy(sigma->0) = -417.81763285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3611
total energy-change (2. order) :-0.7799968E-04 (-0.1087282E-06)
number of electron 674.0000007 magnetization 0.0020355
augmentation part 200.1834781 magnetization 0.0024117
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.058931 electrons x Angstroem
Tr[quadrupol] -14399.697086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 2.633444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37237E-03 rms(broyden)= 0.37145E-03
rms(prec ) = 0.51523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
10.9297 10.9297 4.4698 2.4133 2.4133 2.1266 1.6121 1.0637 1.0637 1.3697
1.2051 0.9427 0.6476 0.6476 0.8133 0.8133 0.7252 0.6758 0.6758 0.0657
0.5634 0.5634 0.4203 0.1648 0.1761 0.1678 0.1919 0.3855 0.3747 0.3599
0.3251 0.2296 0.3074 0.2406 0.2421 0.2519 0.2576 0.2946 0.2905 0.2725
0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28554485
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.54670488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66204102
PAW double counting = 61818.67007864 -60197.60552547
entropy T*S EENTRO = 0.00139295
eigenvalues EBANDS = -2583.41990570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81724632 eV
energy without entropy = -417.81863928 energy(sigma->0) = -417.81771064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3334
total energy-change (2. order) :-0.3365261E-04 (-0.6922041E-07)
number of electron 674.0000007 magnetization -0.0004660
augmentation part 200.1834521 magnetization -0.0007536
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.058732 electrons x Angstroem
Tr[quadrupol] -14399.710190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 2.799770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24383E-03 rms(broyden)= 0.24243E-03
rms(prec ) = 0.31654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
10.9048 10.9048 4.7402 2.4934 2.4934 2.1102 1.8307 1.3761 1.0309 1.0309
1.1724 1.1724 0.9635 0.6456 0.6456 0.8417 0.7062 0.7062 0.6932 0.5893
0.5578 0.5307 0.0684 0.4163 0.3794 0.3599 0.1648 0.1678 0.1761 0.1877
0.3258 0.3090 0.3039 0.2947 0.2296 0.2772 0.2744 0.2693 0.2573 0.2517
0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45187170
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.63622153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66222716
PAW double counting = 61818.68463748 -60197.62004683
entropy T*S EENTRO = 0.00139393
eigenvalues EBANDS = -2583.49697416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81727997 eV
energy without entropy = -417.81867391 energy(sigma->0) = -417.81774462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.3693408E-04 (-0.6776342E-07)
number of electron 674.0000007 magnetization -0.0006446
augmentation part 200.1835146 magnetization -0.0005241
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.058456 electrons x Angstroem
Tr[quadrupol] -14399.732807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 3.135411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17896E-03 rms(broyden)= 0.17706E-03
rms(prec ) = 0.25886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
11.0399 11.0399 4.8706 2.6138 2.5332 2.1093 1.9799 1.3749 1.3749 1.0315
1.0315 1.2212 0.9257 0.6445 0.6445 0.8610 0.7385 0.7152 0.7152 0.6621
0.6157 0.0704 0.5257 0.4883 0.4160 0.3793 0.3597 0.1648 0.1678 0.1760
0.1840 0.3257 0.3062 0.3031 0.2951 0.2290 0.2778 0.2730 0.2410 0.2410
0.2622 0.2543 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78751340
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.71706416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66216283
PAW double counting = 61818.65128262 -60197.58678216
entropy T*S EENTRO = 0.00139342
eigenvalues EBANDS = -2583.75165510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81731691 eV
energy without entropy = -417.81871033 energy(sigma->0) = -417.81778138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2791
total energy-change (2. order) :-0.6964241E-05 (-0.2631515E-07)
number of electron 674.0000007 magnetization -0.0006446
augmentation part 200.1835146 magnetization -0.0005241
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.058304 electrons x Angstroem
Tr[quadrupol] -14399.744946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 3.301242 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95334476
Ewald energy TEWEN = 350071.18519895
-Hartree energ DENC = -399939.77606585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66218320
PAW double counting = 61818.64453634 -60197.58008718
entropy T*S EENTRO = 0.00139532
eigenvalues EBANDS = -2583.85846273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81732387 eV
energy without entropy = -417.81871920 energy(sigma->0) = -417.81778898
--------------------------------------------------------------------------------------------------------
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 -73.9354 2 -73.9317 3 -73.9380 4 -73.9269 5 -73.9373
6 -73.9136 7 -73.9320 8 -73.9368 9 -73.9119 10 -73.9292
11 -73.9280 12 -73.9286 13 -73.9149 14 -73.9238 15 -73.9311
16 -73.9197 17 -74.4427 18 -74.4394 19 -74.4478 20 -74.4335
21 -74.4389 22 -74.4366 23 -74.4389 24 -74.4162 25 -74.4460
26 -74.4509 27 -74.4329 28 -74.4184 29 -74.4579 30 -74.4466
31 -74.4133 32 -74.4519 33 -74.4305 34 -74.4110 35 -74.4485
36 -74.4265 37 -74.4183 38 -74.4270 39 -74.4275 40 -74.4209
41 -74.4302 42 -74.4405 43 -74.4399 44 -74.4287 45 -74.4283
46 -74.4328 47 -74.4308 48 -74.4190 49 -74.0014 50 -73.8907
51 -74.1707 52 -73.9016 53 -73.9134 54 -73.9285 55 -73.9084
56 -73.9387 57 -73.8951 58 -73.9056 59 -73.9218 60 -73.9326
61 -73.9388 62 -73.9200 63 -73.9461 64 -73.9352 65 -41.0608
66 -40.8917 67 -40.0139 68 -40.5776 69 -77.6429 70 -77.1054
71 -76.2028 72 -76.1926 73 -94.4915
E-fermi : -0.2647 XC(G=0): -5.1712 alpha+bet : -5.3789
Fermi energy: -0.2647109978
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0494 1.00000
2 -22.1743 1.00000
3 -21.4847 1.00000
4 -20.6024 1.00000
5 -10.2543 1.00000
6 -9.8705 1.00000
7 -9.7783 1.00000
8 -9.4280 1.00000
9 -8.5178 1.00000
10 -8.0389 1.00000
11 -8.0347 1.00000
12 -8.0312 1.00000
13 -8.0290 1.00000
14 -8.0240 1.00000
15 -8.0223 1.00000
16 -7.4278 1.00000
17 -7.3568 1.00000
18 -7.3079 1.00000
19 -7.1046 1.00000
20 -7.0988 1.00000
21 -7.0967 1.00000
22 -6.9779 1.00000
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24 -6.9554 1.00000
25 -6.9539 1.00000
26 -6.9466 1.00000
27 -6.9438 1.00000
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31 -6.6045 1.00000
32 -6.4953 1.00000
33 -6.4923 1.00000
34 -6.4798 1.00000
35 -6.2903 1.00000
36 -6.2533 1.00000
37 -6.2076 1.00000
38 -6.1990 1.00000
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60 -6.0177 1.00000
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63 -5.8360 1.00000
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207 -3.0135 1.00000
208 -2.9765 1.00000
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219 -2.5641 1.00000
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224 -2.4997 1.00000
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227 -2.4926 1.00000
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229 -2.4884 1.00000
230 -2.4516 1.00000
231 -2.4490 1.00000
232 -2.4442 1.00000
233 -2.3835 1.00000
234 -2.3760 1.00000
235 -2.3536 1.00000
236 -2.3015 1.00000
237 -2.2982 1.00000
238 -2.2950 1.00000
239 -2.2897 1.00000
240 -2.2880 1.00000
241 -2.2766 1.00000
242 -2.2380 1.00000
243 -2.2064 1.00000
244 -2.2017 1.00000
245 -2.2008 1.00000
246 -2.1960 1.00000
247 -2.1162 1.00000
248 -2.0746 1.00000
249 -1.9291 1.00000
250 -1.9204 1.00000
251 -1.9180 1.00000
252 -1.8994 1.00000
253 -1.8979 1.00000
254 -1.8956 1.00000
255 -1.8507 1.00000
256 -1.8420 1.00000
257 -1.8403 1.00000
258 -1.8253 1.00000
259 -1.8183 1.00000
260 -1.8151 1.00000
261 -1.8123 1.00000
262 -1.8081 1.00000
263 -1.7821 1.00000
264 -1.7811 1.00000
265 -1.7783 1.00000
266 -1.7766 1.00000
267 -1.7741 1.00000
268 -1.7660 1.00000
269 -1.6258 1.00000
270 -1.6191 1.00000
271 -1.6170 1.00000
272 -1.6018 1.00000
273 -1.5921 1.00000
274 -1.5884 1.00000
275 -1.5546 1.00000
276 -1.5490 1.00000
277 -1.5366 1.00000
278 -1.5316 1.00000
279 -1.5215 1.00000
280 -1.5034 1.00000
281 -1.4882 1.00000
282 -1.4809 1.00000
283 -1.4782 1.00000
284 -1.4739 1.00000
285 -1.4652 1.00000
286 -1.4581 1.00000
287 -1.4542 1.00000
288 -1.3424 1.00000
289 -1.3373 1.00000
290 -1.3276 1.00000
291 -1.3223 1.00000
292 -1.3193 1.00000
293 -1.3167 1.00000
294 -1.3022 1.00000
295 -1.2220 1.00000
296 -1.2167 1.00000
297 -1.2079 1.00000
298 -1.0346 1.00000
299 -1.0309 1.00000
300 -0.9991 1.00000
301 -0.8288 1.00000
302 -0.8198 1.00000
303 -0.8037 1.00000
304 -0.7982 1.00000
305 -0.7943 1.00000
306 -0.7916 1.00000
307 -0.7441 1.00000
308 -0.7418 1.00000
309 -0.7074 1.00000
310 -0.6097 1.00000
311 -0.6033 1.00000
312 -0.6018 1.00000
313 -0.5926 1.00000
314 -0.5871 1.00000
315 -0.5321 1.00000
316 -0.4932 1.00000
317 -0.4833 1.00000
318 -0.4309 1.00001
319 -0.4023 1.00035
320 -0.4000 1.00044
321 -0.3938 1.00080
322 -0.2931 0.90484
323 -0.2891 0.86306
324 -0.2438 0.17830
325 -0.2395 0.12792
326 -0.2297 0.04025
327 -0.2251 0.01181
328 -0.2225 -0.00048
329 -0.2191 -0.01342
330 -0.2179 -0.01731
331 -0.2164 -0.02118
332 -0.2141 -0.02639
333 -0.2131 -0.02813
334 -0.2087 -0.03356
335 -0.1928 -0.03029
336 -0.1659 -0.00862
337 -0.1639 -0.00760
338 -0.1625 -0.00690
339 -0.0238 -0.00000
340 -0.0095 -0.00000
341 -0.0064 -0.00000
342 -0.0004 -0.00000
343 0.0115 -0.00000
344 0.0143 -0.00000
345 0.0151 -0.00000
346 0.0179 -0.00000
347 0.0330 -0.00000
348 0.0338 -0.00000
349 0.0352 -0.00000
350 0.0406 -0.00000
351 0.0426 -0.00000
352 0.0448 -0.00000
353 0.1603 -0.00000
354 0.3053 -0.00000
355 0.3104 -0.00000
356 0.3168 -0.00000
357 0.3370 -0.00000
358 0.3381 -0.00000
359 0.3422 -0.00000
360 0.4313 -0.00000
361 0.6773 -0.00000
362 0.6830 -0.00000
363 0.7233 -0.00000
364 1.5692 0.00000
365 1.7956 0.00000
366 1.7972 0.00000
367 1.7998 0.00000
368 1.8018 0.00000
369 1.8023 0.00000
370 1.8033 0.00000
371 2.0662 0.00000
372 2.0787 0.00000
373 2.1038 0.00000
374 2.1094 0.00000
375 2.1202 0.00000
376 2.1284 0.00000
377 2.1346 0.00000
378 2.1432 0.00000
379 2.2782 0.00000
380 2.3184 0.00000
381 2.3210 0.00000
382 2.3315 0.00000
383 2.3353 0.00000
384 2.3458 0.00000
385 2.3739 0.00000
386 2.4662 0.00000
387 2.4715 0.00000
388 2.4971 0.00000
389 2.8086 0.00000
390 2.8138 0.00000
391 2.8210 0.00000
392 3.4092 0.00000
393 3.4348 0.00000
394 3.4432 0.00000
395 3.4491 0.00000
396 3.4748 0.00000
397 3.5383 0.00000
398 4.1882 0.00000
399 4.2668 0.00000
400 4.3233 0.00000
401 4.4184 0.00000
402 4.4335 0.00000
403 4.5262 0.00000
404 4.7518 0.00000
405 5.1320 0.00000
406 5.2255 0.00000
407 5.2396 0.00000
408 5.2736 0.00000
409 5.2905 0.00000
410 5.3170 0.00000
411 5.3642 0.00000
412 5.4023 0.00000
413 5.5376 0.00000
414 5.5407 0.00000
415 5.6609 0.00000
416 5.7523 0.00000
417 5.7968 0.00000
418 5.8279 0.00000
419 5.8586 0.00000
420 5.9580 0.00000
421 5.9588 0.00000
422 6.0184 0.00000
423 6.1315 0.00000
424 6.2361 0.00000
425 6.3119 0.00000
426 6.3348 0.00000
427 6.3757 0.00000
428 6.3861 0.00000
429 6.4463 0.00000
430 6.5504 0.00000
431 6.7048 0.00000
432 6.8127 0.00000
433 6.8280 0.00000
434 6.8694 0.00000
435 6.8866 0.00000
436 7.0253 0.00000
437 7.0419 0.00000
438 7.0869 0.00000
439 7.1089 0.00000
440 7.1334 0.00000
441 7.1603 0.00000
442 7.1872 0.00000
443 7.1947 0.00000
444 7.2815 0.00000
445 7.3482 0.00000
446 7.3963 0.00000
447 7.4080 0.00000
448 7.4861 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.0493 1.00000
2 -22.1741 1.00000
3 -21.4845 1.00000
4 -20.6023 1.00000
5 -10.2541 1.00000
6 -9.7786 1.00000
7 -9.6266 1.00000
8 -9.4277 1.00000
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10 -8.3377 1.00000
11 -8.3351 1.00000
12 -8.2779 1.00000
13 -7.6459 1.00000
14 -7.4504 1.00000
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16 -7.3487 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64831
E6 (eV) : -19.8961
E8 (eV) : -17.7522
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385740.10904384965.86625************ -255.35086 226.47226 156.99786
Hartree395898.35861395282.90863************ -121.49362 163.14447 178.45722
E(xc) -2990.66914 -2991.26624 -3010.43697 -0.53756 0.23321 -0.18235
Local ************************799688.94065 350.85239 -384.48664 -342.21092
n-local 308.52345 308.18498 244.04046 -0.43083 -0.03544 -0.57515
augment 3336.16664 3336.58010 3450.95468 1.13132 -0.62389 0.28239
Kinetic 9850.53072 9855.80841 10177.40417 26.14174 -5.25431 7.80506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62330 -39.55785 -26.57504 0.00448 -0.01624 -0.03565
-------------------------------------------------------------------------------------
Total -65.85026 -66.29213 1.57787 0.31706 -0.56658 0.53846
in kB -34.11419 -34.34310 0.81743 0.16425 -0.29352 0.27895
external pressure = -22.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.396E+01 0.106E+02 -.781E+03 -.397E+01 -.106E+02 0.781E+03 0.849E-02 0.196E-01 0.402E+00 -.420E-03 -.151E-02 -.341E-02
0.540E+01 -.549E+01 -.776E+03 -.535E+01 0.550E+01 0.775E+03 -.415E-01 -.397E-02 0.502E+00 -.474E-03 -.409E-03 -.366E-02
-.116E+02 -.776E+01 -.771E+03 0.116E+02 0.774E+01 0.771E+03 0.281E-02 0.189E-01 0.404E+00 0.850E-03 0.446E-03 -.452E-02
-.135E+02 0.997E+01 -.748E+03 0.135E+02 -.101E+02 0.748E+03 -.371E-02 0.882E-01 0.477E+00 0.146E-02 0.817E-03 -.413E-02
-.605E+01 -.128E+02 -.738E+03 0.605E+01 0.128E+02 0.738E+03 0.118E-02 -.280E-01 0.366E+00 0.126E-02 0.105E-02 -.429E-02
-.434E+01 0.415E+01 -.776E+03 0.438E+01 -.420E+01 0.776E+03 -.450E-01 0.592E-01 0.496E+00 -.299E-03 0.112E-02 -.393E-02
-.575E+01 -.945E+01 -.777E+03 0.574E+01 0.946E+01 0.776E+03 0.565E-02 -.348E-02 0.447E+00 0.478E-03 -.809E-03 -.371E-02
0.131E+01 0.113E+01 -.784E+03 -.133E+01 -.109E+01 0.783E+03 0.227E-01 -.384E-01 0.459E+00 -.539E-03 -.468E-03 -.321E-02
0.133E+01 -.142E+02 -.763E+03 -.139E+01 0.142E+02 0.763E+03 0.606E-01 -.436E-01 0.544E+00 0.195E-03 0.239E-03 -.344E-02
-.367E+01 0.460E+01 -.785E+03 0.367E+01 -.460E+01 0.785E+03 -.226E-02 0.711E-02 0.367E+00 0.398E-03 -.206E-03 -.338E-02
-.300E+02 0.251E+02 -.240E+04 0.304E+02 -.253E+02 0.240E+04 -.325E+00 0.179E+00 0.162E+01 0.610E-03 0.602E-03 -.146E-02
0.968E+01 0.759E+02 -.257E+04 -.957E+01 -.762E+02 0.257E+04 -.116E+00 0.358E+00 0.993E+00 -.261E-03 -.785E-03 -.101E-02
0.623E+02 0.332E+02 -.246E+04 -.626E+02 -.335E+02 0.246E+04 0.360E+00 0.280E+00 0.222E+01 -.709E-03 0.370E-03 -.933E-03
-.296E+02 0.568E+02 -.259E+04 0.296E+02 -.569E+02 0.259E+04 -.147E-01 0.707E-01 0.642E+00 0.895E-03 -.427E-03 -.150E-02
0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.843E+02 0.251E+04 -.143E+00 -.474E+00 0.847E+00 0.118E-03 0.109E-02 -.147E-02
0.500E+01 -.213E+02 -.263E+04 -.502E+01 0.213E+02 0.263E+04 0.193E-01 -.866E-02 0.902E+00 0.433E-03 -.921E-04 -.163E-02
0.439E+02 -.473E+02 -.258E+04 -.441E+02 0.476E+02 0.258E+04 0.147E+00 -.256E+00 0.721E+00 -.565E-03 0.402E-03 -.183E-02
0.248E+01 0.104E+02 -.263E+04 -.248E+01 -.105E+02 0.263E+04 0.278E-03 0.363E-01 0.945E+00 -.732E-04 -.954E-03 -.178E-02
0.286E+02 0.380E+02 -.262E+04 -.287E+02 -.383E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.885E-03 -.609E-03 -.983E-03
0.311E+02 0.867E+01 -.261E+04 -.315E+02 -.867E+01 0.260E+04 0.321E+00 0.387E-02 0.107E+01 -.719E-03 0.240E-03 -.178E-02
-.918E+01 0.182E+02 -.263E+04 0.917E+01 -.182E+02 0.263E+04 -.339E-02 0.815E-02 0.946E+00 0.258E-03 -.207E-03 -.153E-02
-.564E+02 0.114E+02 -.257E+04 0.565E+02 -.114E+02 0.257E+04 -.162E+00 0.430E-02 0.744E+00 0.858E-03 0.500E-03 -.216E-02
-.604E+01 -.833E+00 -.263E+04 0.605E+01 0.808E+00 0.263E+04 -.129E-01 0.293E-01 0.966E+00 -.379E-03 -.936E-03 -.167E-02
-.433E+02 -.612E+02 -.256E+04 0.433E+02 0.612E+02 0.256E+04 -.733E-01 -.122E-01 0.425E+00 0.657E-03 0.755E-03 -.215E-02
-.128E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.459E-01 -.298E-02 0.938E+00 0.215E-04 -.200E-04 -.153E-02
-.131E+02 -.230E+02 -.262E+04 0.131E+02 0.230E+02 0.262E+04 0.230E-01 0.199E-02 0.963E+00 -.204E-03 0.258E-04 -.242E-02
-.543E+02 0.831E+02 -.277E+03 0.589E+02 -.898E+02 0.275E+03 -.459E+01 0.664E+01 0.157E+01 0.392E-04 -.477E-04 0.886E-04
-.481E+02 -.724E+02 -.262E+03 0.520E+02 0.788E+02 0.259E+03 -.380E+01 -.624E+01 0.329E+01 0.347E-04 0.573E-04 0.397E-04
-.416E+02 0.455E+01 -.312E+03 0.492E+02 -.480E+01 0.314E+03 -.752E+01 0.207E+00 -.127E+01 -.397E-04 0.521E-05 0.960E-04
0.434E+02 -.850E+02 -.319E+03 -.461E+02 0.927E+02 0.320E+03 0.267E+01 -.774E+01 -.803E+00 -.729E-04 0.571E-04 0.110E-03
0.202E+01 0.320E+02 -.172E+04 -.366E+02 -.304E+02 0.174E+04 0.344E+02 -.163E+01 -.204E+02 0.168E-04 0.114E-04 0.455E-03
0.145E+03 0.521E+02 -.187E+04 -.169E+03 -.880E+02 0.187E+04 0.234E+02 0.358E+02 -.187E+00 -.441E-03 0.209E-04 0.632E-03
-.316E+03 0.332E+02 -.145E+04 0.366E+03 -.348E+02 0.144E+04 -.492E+02 0.184E+01 0.743E+01 0.253E-03 -.149E-03 0.133E-02
0.146E+03 -.243E+03 -.145E+04 -.170E+03 0.284E+03 0.146E+04 0.246E+02 -.412E+02 -.103E+02 -.136E-03 0.202E-03 0.141E-02
0.936E+02 0.191E+03 -.149E+04 -.977E+02 -.199E+03 0.149E+04 0.360E+01 0.809E+01 -.151E+01 -.354E-05 -.234E-03 0.131E-02
-----------------------------------------------------------------------------------------------
-.236E+02 0.388E+01 0.227E+02 -.199E-12 -.284E-13 -.157E-10 0.236E+02 -.388E+01 -.225E+02 -.335E-03 -.135E-03 -.154E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06395 6.39217 29.04963 -0.002257 0.002280 -0.089525
9.67890 8.79124 29.04774 0.000841 -0.003352 -0.085591
8.29387 6.39250 29.04877 0.001610 0.001602 -0.094916
6.90703 8.79302 29.04494 -0.000507 0.000831 -0.104779
12.45072 3.99091 0.00285 -0.003752 -0.001888 -0.082560
11.06476 1.59168 29.04909 -0.010036 -0.002921 -0.103758
9.67947 3.99062 29.04715 -0.001036 -0.002710 -0.104603
2.75013 1.59194 0.00423 -0.004138 -0.001032 -0.084416
15.22117 8.79328 29.04496 -0.000342 0.010365 -0.098823
13.83517 6.39168 29.05084 -0.001631 0.007204 -0.085744
12.45021 8.79173 29.04690 0.000364 0.001414 -0.100725
5.52057 6.39234 29.04791 0.002629 0.004389 -0.089618
8.29365 1.58969 29.04825 0.008962 -0.002469 -0.104203
6.90697 3.99021 29.04773 0.005559 -0.000453 -0.084086
5.52059 1.58993 0.00163 0.005099 -0.003622 -0.086427
4.13416 3.99033 0.00267 0.000290 0.000241 -0.098194
12.45071 7.18962 2.28025 -0.002269 -0.010522 0.081096
11.06670 4.79062 2.28104 0.007039 0.006044 0.072574
9.68012 7.19037 2.28231 0.001075 -0.001567 0.095045
13.83960 4.78897 2.29099 0.024491 -0.019031 0.135786
11.06454 9.59047 2.28105 -0.010168 -0.001755 0.079147
4.13729 2.39317 2.29513 -0.013050 0.023964 0.118911
8.29575 9.59247 2.27919 0.010324 0.001462 0.072852
12.45923 2.39400 2.29059 0.038979 0.020323 0.106496
8.29423 4.78969 2.27494 0.007072 0.011819 0.065982
6.90832 7.19213 2.27465 0.008891 0.002160 0.071540
5.52100 4.78972 2.28087 -0.028188 -0.012475 0.113207
15.22216 7.18912 2.27615 0.001558 -0.031873 0.089079
9.68167 2.39032 2.28000 0.011431 -0.012246 0.073496
13.83673 9.59262 2.27922 0.010114 0.008477 0.070662
6.90427 2.39113 2.28055 -0.028174 0.009654 0.083084
16.61026 9.59522 2.27555 0.000908 0.008028 0.067256
5.51237 3.19106 4.55357 -0.016562 -0.004585 -0.013974
4.13788 5.58495 4.55218 0.000922 0.006237 -0.002116
2.76573 3.19517 4.58104 0.009140 0.010086 0.018856
12.45041 5.58692 4.54288 0.001107 0.001684 0.014657
6.91071 0.78880 4.53684 0.003127 0.007276 0.007940
11.06900 7.98749 4.53856 0.004820 0.007485 0.006372
4.13588 0.78307 4.54393 0.000810 0.007010 0.014196
13.84152 7.99158 4.53011 0.001794 0.003014 0.011923
9.68191 5.58294 4.53879 0.003074 0.001450 -0.000786
8.29912 3.18032 4.52412 -0.001892 0.006915 0.014733
6.91376 5.59421 4.52389 -0.003990 -0.000609 0.015940
11.07314 3.18339 4.53644 -0.005198 0.006425 0.015114
8.29358 7.99103 4.53450 -0.000593 0.003908 0.008292
1.36722 0.79196 4.53746 -0.003883 0.002937 0.007381
5.52084 7.99769 4.52162 -0.003657 -0.001233 0.013877
9.68328 0.78861 4.54135 -0.000777 0.004083 0.007326
6.92032 3.98227 6.77991 0.020042 -0.000437 -0.067357
5.52662 1.56319 6.83631 -0.000226 0.021301 -0.006185
4.12064 3.98725 6.90429 0.018550 -0.010618 -0.019490
8.29836 1.57789 6.84738 -0.005035 0.022727 -0.003577
5.53457 6.41079 6.80946 0.000359 -0.015651 0.010432
15.22532 8.78884 6.83934 -0.000544 0.008277 -0.017296
13.82525 6.40395 6.83087 0.002061 -0.000970 -0.002547
12.45358 8.78372 6.84053 -0.000052 0.005923 -0.015000
2.74451 1.56543 6.84804 -0.000312 0.007600 -0.005547
12.43139 3.98572 6.84772 0.002784 0.002169 -0.012435
11.06647 1.58153 6.84509 -0.010978 0.004510 -0.013618
9.68803 3.98209 6.83804 -0.035849 0.011093 0.009028
9.68203 8.77931 6.84314 -0.004359 0.003149 -0.017700
8.30489 6.39026 6.84111 -0.026630 -0.026838 0.023658
6.91163 8.78563 6.83629 -0.003066 -0.001268 -0.017895
11.06407 6.38555 6.84495 -0.005027 0.006023 -0.017874
7.52318 3.45581 9.38904 0.032571 -0.119925 -0.107843
7.44590 4.99062 9.17435 0.074861 0.150087 -0.111926
5.25586 4.26996 9.35132 0.034538 -0.035465 -0.036383
3.98228 5.19490 9.28260 -0.034074 -0.005852 0.021549
6.96309 4.23601 9.58373 -0.187169 -0.027382 -0.258881
4.27411 4.26519 9.18666 -0.163357 -0.095693 -0.085151
8.63463 4.37093 11.74499 0.394944 0.230413 0.211000
6.51687 5.63192 12.24547 0.393183 -0.278501 -0.221346
7.20519 4.37750 11.96098 -0.527146 0.070901 0.724409
-----------------------------------------------------------------------------------
total drift: -0.000119 0.000112 -0.000686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4656328774 eV
energy without entropy= -455.4670282003 energy(sigma->0) = -455.46609799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.375 0.215 7.204 7.794
5 0.376 0.216 7.202 7.794
6 0.376 0.215 7.205 7.795
7 0.375 0.215 7.203 7.794
8 0.376 0.216 7.202 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 0.215 7.203 7.794
16 0.377 0.215 7.203 7.794
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.274 7.197 7.838
20 0.365 0.273 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.839
24 0.365 0.273 7.201 7.840
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.197 7.839
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.200 7.839
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.197 7.837
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.196 7.836
34 0.365 0.272 7.198 7.835
35 0.366 0.273 7.192 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.367 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 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.223 7.216 7.813
50 0.374 0.212 7.210 7.797
51 0.353 0.231 7.175 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.156 0.625 0.352 2.132
66 1.149 0.630 0.348 2.127
67 1.144 0.693 0.340 2.177
68 1.167 0.624 0.349 2.140
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.622 0.000 0.777
73 0.523 0.693 0.112 1.328
--------------------------------------------------
tot 29.44 21.46 462.34 513.24
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): 5960.213
User time (sec): 4751.302
System time (sec): 1208.911
Elapsed time (sec): 5964.739
Maximum memory used (kb): 219012.
Average memory used (kb): N/A
Minor page faults: 393722
Major page faults: 9
Voluntary context switches: 3295