./neb1_max1_image05_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.25 22:14:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 12 2.77 8 2.77 3 2.77 9 2.77 26 2.80 32 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 29 2.80
18 2.81
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.80
20 2.82
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.81
17 2.81
12 0.164 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 14 2.77 16 2.77 28 2.80 26 2.80
27 2.81
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.78 10 2.80 1 2.80 11 2.81
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.81
19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 21 2.77 17 2.77 26 2.77 18 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.080- 34 2.76 24 2.76 36 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.81 10 2.82
21 0.498 0.998 0.079- 38 2.76 23 2.77 37 2.77 19 2.77 39 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.81
22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 44 2.75 46 2.75 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77
27 2.78 7 2.80 14 2.80 3 2.80
26 0.248 0.748 0.079- 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 2.78 3 2.79 12 2.80 4 2.80
27 0.247 0.498 0.079- 43 2.75 22 2.76 20 2.76 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.81
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.80 9 2.81
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 30 2.77 25 2.77 31 2.78
24 2.78 6 2.80 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.81
32 0.997 0.999 0.079- 47 2.75 29 2.77 48 2.77 23 2.77 30 2.77 46 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 39 2.77 27 2.77 37 2.78 31 2.78
43 2.78 42 2.79 50 2.81 51 2.86
34 0.081 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.77 53 2.77 36 2.77 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 31 2.77 21 2.77 30 2.77 40 2.77 38 2.77 39 2.77 48 2.77
33 2.78 50 2.80 56 2.80 52 2.80
38 0.581 0.831 0.157- 17 2.76 21 2.76 19 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 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 38 2.77 21 2.77 33 2.77 35 2.77
37 2.77 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 19 2.77 36 2.77 43 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 27 2.75 26 2.76 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.75 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 63 2.81 54 2.81
48 0.831 0.082 0.157- 47 2.76 42 2.76 29 2.77 44 2.77 40 2.77 30 2.77 32 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.81
49 0.415 0.415 0.233- 65 2.64 66 2.68 33 2.74 42 2.76 43 2.76 52 2.78 60 2.78 62 2.78
50 2.79 53 2.79 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.81
51 0.162 0.416 0.238- 68 2.71 67 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81
53 2.81 34 2.85 33 2.86
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 37 2.80 48 2.81
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.77 47 2.78 43 2.79 49 2.79 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.912 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80
39 2.81
58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.76 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.415 0.236- 58 2.74 59 2.77 64 2.77 62 2.78 49 2.78 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.415 0.665 0.236- 66 2.73 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80
47 2.81
64 0.664 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 38 2.81
41 2.81
65 0.515 0.364 0.318- 69 0.99 66 1.56 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.41 49 2.68 62 2.73
67 0.251 0.453 0.321- 70 1.00 68 1.56 66 2.41 51 2.72
68 0.092 0.559 0.318- 70 0.98 67 1.56 51 2.71
69 0.420 0.441 0.324- 65 0.99 66 0.99
70 0.159 0.459 0.318- 68 0.98 67 1.00
71 0.563 0.449 0.405-
72 0.306 0.578 0.415-
73 0.435 0.447 0.414-
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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663972980 0.665088620 0.999819260
0.414203950 0.914849910 0.999733020
0.414159660 0.665135210 0.999717130
0.164015740 0.915159210 0.999528860
0.914185880 0.414928040 0.000162410
0.914050060 0.165130440 0.999781410
0.664275440 0.414863120 0.999659150
0.164109520 0.165179760 0.000238160
0.913849890 0.915231960 0.999546090
0.913909360 0.665035740 0.999890910
0.664097810 0.914934830 0.999661320
0.163982880 0.665111800 0.999692730
0.664335260 0.164799450 0.999724790
0.414194870 0.414825530 0.999708890
0.414135950 0.164811790 0.000078790
0.164031020 0.414836090 0.000124720
0.747652270 0.747992240 0.078950940
0.747807820 0.498265580 0.078957590
0.497737510 0.748167530 0.079014380
0.998179800 0.497947320 0.079581060
0.497523020 0.998091530 0.078993460
0.247482320 0.248798470 0.079786700
0.247829400 0.998452650 0.078875370
0.998496360 0.248930780 0.079547080
0.497784080 0.498141070 0.078581300
0.247614350 0.748461080 0.078580940
0.247465460 0.498101050 0.078969750
0.997682640 0.747895960 0.078698380
0.747952840 0.248243390 0.078894800
0.747463490 0.998483240 0.078842060
0.496982830 0.248414270 0.078932070
0.997492490 0.998919780 0.078643980
0.329850300 0.331862070 0.157056900
0.081105430 0.581509460 0.156897710
0.082106700 0.332408490 0.158412940
0.830948690 0.581233560 0.156826690
0.580971380 0.081720620 0.156598150
0.581319260 0.831414480 0.156600880
0.331051250 0.081102110 0.156940870
0.831091070 0.831988610 0.156253560
0.581576380 0.580867840 0.156492470
0.581698100 0.330784370 0.156031170
0.331192300 0.582210700 0.155875420
0.832021830 0.330988750 0.156599290
0.330699770 0.831993330 0.156321120
0.081031360 0.082134270 0.156656510
0.080244630 0.832772820 0.155816480
0.831222700 0.081789790 0.156604600
0.414578160 0.414564780 0.233239060
0.415185310 0.162864840 0.235817020
0.161563970 0.415669760 0.238074870
0.664837720 0.164144120 0.235969930
0.163736160 0.667834450 0.234389110
0.914135410 0.915312750 0.235648170
0.911874340 0.666953620 0.235376350
0.664369290 0.914702770 0.235799530
0.164596600 0.163022660 0.236419220
0.912342350 0.414851670 0.236296400
0.914371300 0.164452850 0.235992250
0.664964720 0.414552070 0.235599070
0.414680560 0.914218540 0.235896050
0.415026720 0.665339390 0.235604910
0.164585490 0.914849900 0.235550460
0.664005100 0.664835050 0.235940750
0.515020980 0.364270380 0.317724380
0.422059480 0.526084850 0.314151440
0.251480590 0.453427840 0.321070540
0.091501480 0.559422120 0.318479850
0.420003260 0.441471510 0.323945360
0.159330050 0.459192520 0.317520030
0.563459990 0.449304700 0.405400290
0.306190700 0.578030970 0.415349390
0.435476370 0.446936590 0.413624660
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)
0.030065514 -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 13.205631 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 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)
0.66397298 0.66508862 0.99981926
0.41420395 0.91484991 0.99973302
0.41415966 0.66513521 0.99971713
0.16401574 0.91515921 0.99952886
0.91418588 0.41492804 0.00016241
0.91405006 0.16513044 0.99978141
0.66427544 0.41486312 0.99965915
0.16410952 0.16517976 0.00023816
0.91384989 0.91523196 0.99954609
0.91390936 0.66503574 0.99989091
0.66409781 0.91493483 0.99966132
0.16398288 0.66511180 0.99969273
0.66433526 0.16479945 0.99972479
0.41419487 0.41482553 0.99970889
0.41413595 0.16481179 0.00007879
0.16403102 0.41483609 0.00012472
0.74765227 0.74799224 0.07895094
0.74780782 0.49826558 0.07895759
0.49773751 0.74816753 0.07901438
0.99817980 0.49794732 0.07958106
0.49752302 0.99809153 0.07899346
0.24748232 0.24879847 0.07978670
0.24782940 0.99845265 0.07887537
0.99849636 0.24893078 0.07954708
0.49778408 0.49814107 0.07858130
0.24761435 0.74846108 0.07858094
0.24746546 0.49810105 0.07896975
0.99768264 0.74789596 0.07869838
0.74795284 0.24824339 0.07889480
0.74746349 0.99848324 0.07884206
0.49698283 0.24841427 0.07893207
0.99749249 0.99891978 0.07864398
0.32985030 0.33186207 0.15705690
0.08110543 0.58150946 0.15689771
0.08210670 0.33240849 0.15841294
0.83094869 0.58123356 0.15682669
0.58097138 0.08172062 0.15659815
0.58131926 0.83141448 0.15660088
0.33105125 0.08110211 0.15694087
0.83109107 0.83198861 0.15625356
0.58157638 0.58086784 0.15649247
0.58169810 0.33078437 0.15603117
0.33119230 0.58221070 0.15587542
0.83202183 0.33098875 0.15659929
0.33069977 0.83199333 0.15632112
0.08103136 0.08213427 0.15665651
0.08024463 0.83277282 0.15581648
0.83122270 0.08178979 0.15660460
0.41457816 0.41456478 0.23323906
0.41518531 0.16286484 0.23581702
0.16156397 0.41566976 0.23807487
0.66483772 0.16414412 0.23596993
0.16373616 0.66783445 0.23438911
0.91413541 0.91531275 0.23564817
0.91187434 0.66695362 0.23537635
0.66436929 0.91470277 0.23579953
0.16459660 0.16302266 0.23641922
0.91234235 0.41485167 0.23629640
0.91437130 0.16445285 0.23599225
0.66496472 0.41455207 0.23559907
0.41468056 0.91421854 0.23589605
0.41502672 0.66533939 0.23560491
0.16458549 0.91484990 0.23555046
0.66400510 0.66483505 0.23594075
0.51502098 0.36427038 0.31772438
0.42205948 0.52608485 0.31415144
0.25148059 0.45342784 0.32107054
0.09150148 0.55942212 0.31847985
0.42000326 0.44147151 0.32394536
0.15933005 0.45919252 0.31752003
0.56345999 0.44930470 0.40540029
0.30619070 0.57803097 0.41534939
0.43547637 0.44693659 0.41362466
position of ions in cartesian coordinates (Angst):
11.04828718 6.38587289 29.04715968
9.66366215 8.78396512 29.04465420
8.27889022 6.38632023 29.04419255
6.89156515 8.78693488 29.03872286
12.43561990 3.98394687 0.00471840
11.04937363 1.58550600 29.04606004
9.66452804 3.98332353 29.04250810
2.73513149 1.58597955 0.00691912
15.20530445 8.78763339 29.03922343
13.81901362 6.38536516 29.04924128
12.43468107 8.78478049 29.04257114
5.50507558 6.38609546 29.04348368
8.27897586 1.58232799 29.04441510
6.89170146 3.98296261 29.04395316
5.50510962 1.58244647 0.00228904
4.11821849 3.98306400 0.00362342
12.43560312 7.18187506 2.29371513
11.05298050 4.78411533 2.29390833
9.66579496 7.18355811 2.29555821
13.82706527 4.78105954 2.31202163
11.04885806 9.58321260 2.29495044
4.12301348 2.38884768 2.31799597
8.28253179 9.58667991 2.29151964
12.45016426 2.39011806 2.31103443
8.28030216 4.78291984 2.28297619
6.89433185 7.18637664 2.28296573
5.50482288 4.78253559 2.29426160
15.20713103 7.18095062 2.28637765
9.66860288 2.38351806 2.29208412
13.82209441 9.58697362 2.29055190
6.88707081 2.38515877 2.29316691
16.59656079 9.59116508 2.28479720
5.49667790 3.18638589 4.56288155
4.12277624 5.58338451 4.55825669
2.75299851 3.19163237 4.60227778
12.43468381 5.58073544 4.55619339
6.89418557 0.78464354 4.54955375
11.05393272 7.98285677 4.54963307
4.11991748 0.77870490 4.55951060
13.82631039 7.98836930 4.53954258
9.66789068 5.57722397 4.54648350
8.28291502 3.17603832 4.53308162
6.89935157 5.59011749 4.52855671
11.05936208 3.17800068 4.54958687
8.27854840 7.98841462 4.54150537
1.35369376 0.78861522 4.55124925
5.50609845 7.99589892 4.52684436
9.66908029 0.78530768 4.54974114
6.89450550 3.98045901 6.77615694
5.50595095 1.56375276 6.85105289
4.09548796 3.99106852 6.91664888
8.28091380 1.57603582 6.85549530
5.51743310 6.41223708 6.80956867
15.20891784 8.78840910 6.84614739
13.80708322 6.40377976 6.83825037
12.43640452 8.78255235 6.85054477
2.72857392 1.56526808 6.86854826
12.41475751 3.98321360 6.86498004
11.04917900 1.57900010 6.85614375
9.67044572 3.98033698 6.84472092
9.66544631 8.77790300 6.85334891
8.28963509 6.38828067 6.84489059
6.89616727 8.78396503 6.84330868
11.04723764 6.38343823 6.85464755
7.72930050 3.49755548 9.23065915
7.59565605 5.05122307 9.12685663
5.30169452 4.35360411 9.32787316
4.11559614 5.37131210 9.25260737
7.10380915 4.23880497 9.41139361
4.31198694 4.40895390 9.22472229
8.73772242 4.31401563 11.77785569
6.59899122 5.54998566 12.06690102
7.30565336 4.29127814 12.01679346
--------------------------------------------------------------------------------------------------------
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 4686 (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 : 9000
total energy-change (2. order) : 0.4215867E+04 (-0.2538021E+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 266,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14404.828456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010557 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165985
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400579.70210167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27046706
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00243713
eigenvalues EBANDS = 2462.32698311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.86697257 eV
energy without entropy = 4215.86940970 energy(sigma->0) = 4215.86778495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4321874E+04 (-0.3925879E+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 266,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14404.828456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010557 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165985
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400579.70210167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27046706
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00226811
eigenvalues EBANDS = -1859.54687119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.00671270 eV
energy without entropy = -106.00444460 energy(sigma->0) = -106.00595667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3214389E+03 (-0.3003955E+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 266,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14404.828456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010557 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165985
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400579.70210167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27046706
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01204784
eigenvalues EBANDS = -2181.00005314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44557871 eV
energy without entropy = -427.45762655 energy(sigma->0) = -427.44959466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8473652E+01 (-0.8375980E+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 266,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14404.828456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010557 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165985
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400579.70210167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27046706
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01303383
eigenvalues EBANDS = -2189.47469145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91923103 eV
energy without entropy = -435.93226486 energy(sigma->0) = -435.92357564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2831367E+00 (-0.2823980E+00)
number of electron 674.0000008 magnetization 69.8741841
augmentation part 188.3491983 magnetization 53.6307512
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14404.828456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99523E+01 rms(broyden)= 0.99518E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165985
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400579.70210167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27046706
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01305130
eigenvalues EBANDS = -2189.75784564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20236774 eV
energy without entropy = -436.21541905 energy(sigma->0) = -436.20671818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4752583E+02 (-0.1103700E+02)
number of electron 674.0000009 magnetization 67.0356424
augmentation part 199.4184598 magnetization 50.6915505
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.791549 electrons x Angstroem
Tr[quadrupol] -14391.793444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018330 eV
added-field ion interaction 37.583645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71711E+01 rms(broyden)= 0.71705E+01
rms(prec ) = 0.76490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.21753205
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399718.19101979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78472587
PAW double counting = 52074.56068838 -50366.40081618
entropy T*S EENTRO = 0.02160785
eigenvalues EBANDS = -2956.14973725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67654142 eV
energy without entropy = -388.69814927 energy(sigma->0) = -388.68374404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.3758017E+03 (-0.4032270E+02)
number of electron 674.0000008 magnetization 65.4463235
augmentation part 182.4372726 magnetization 46.2854771
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.172374 electrons x Angstroem
Tr[quadrupol] -14405.322964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.114585 eV
added-field ion interaction -237.823076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14310E+02 rms(broyden)= 0.14310E+02
rms(prec ) = 0.19136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
1.0933 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1114.71455593
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400601.29588841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34864492
PAW double counting = 56086.71145720 -54412.32846511
entropy T*S EENTRO = 0.00802061
eigenvalues EBANDS = -2131.11702072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -764.47821793 eV
energy without entropy = -764.48623854 energy(sigma->0) = -764.48089147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10093
total energy-change (2. order) : 0.2651577E+03 (-0.1146820E+02)
number of electron 674.0000008 magnetization 62.6975011
augmentation part 196.2468454 magnetization 50.0846762
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.629705 electrons x Angstroem
Tr[quadrupol] -14408.230576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.202312 eV
added-field ion interaction 93.477090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91123E+01 rms(broyden)= 0.91120E+01
rms(prec ) = 0.10398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
1.4193 0.3367 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.92699453
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400302.64729928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38588606
PAW double counting = 58069.14328597 -56419.51950761
entropy T*S EENTRO = 0.01189657
eigenvalues EBANDS = -2472.10225616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.32052227 eV
energy without entropy = -499.33241883 energy(sigma->0) = -499.32448779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.9300295E+02 (-0.6745322E+01)
number of electron 674.0000009 magnetization 60.3972130
augmentation part 201.1869008 magnetization 47.9624607
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.029586 electrons x Angstroem
Tr[quadrupol] -14385.770455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.228223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52745E+01 rms(broyden)= 0.52743E+01
rms(prec ) = 0.67860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
1.7043 0.6044 0.3936 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88041446
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399675.11101940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46098717
PAW double counting = 60754.05112771 -59133.46503934
entropy T*S EENTRO = -0.00018619
eigenvalues EBANDS = -2889.61433524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.31757319 eV
energy without entropy = -406.31738699 energy(sigma->0) = -406.31751112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) : 0.6393580E+01 (-0.4339286E+01)
number of electron 674.0000009 magnetization 58.7577173
augmentation part 200.1045167 magnetization 43.9064962
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.155649 electrons x Angstroem
Tr[quadrupol] -14407.138521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135945 eV
added-field ion interaction -76.626004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46918E+01 rms(broyden)= 0.46912E+01
rms(prec ) = 0.66400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.8677 0.6849 0.3772 0.3772 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.89026675
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400225.45930233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96999050
PAW double counting = 61230.29846592 -59602.78945227
entropy T*S EENTRO = -0.02434680
eigenvalues EBANDS = -2262.29009281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.92399340 eV
energy without entropy = -399.89964659 energy(sigma->0) = -399.91587780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.9193606E+01 (-0.2453584E+01)
number of electron 674.0000009 magnetization 56.9375659
augmentation part 199.4733206 magnetization 41.4020289
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.504439 electrons x Angstroem
Tr[quadrupol] -14420.529043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007444 eV
added-field ion interaction -19.436171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46323E+01 rms(broyden)= 0.46321E+01
rms(prec ) = 0.59457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.1739 0.7525 0.4032 0.4032 0.1307 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.20860129
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400481.11671486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80107941
PAW double counting = 61700.87308403 -60074.67760551
entropy T*S EENTRO = 0.00090635
eigenvalues EBANDS = -2056.30021550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.73038713 eV
energy without entropy = -390.73129348 energy(sigma->0) = -390.73068925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) : 0.1489670E+02 (-0.8059379E+00)
number of electron 674.0000009 magnetization 55.9944412
augmentation part 200.4997404 magnetization 40.2753422
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.263059 electrons x Angstroem
Tr[quadrupol] -14411.764298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002024 eV
added-field ion interaction 11.705456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28408E+01 rms(broyden)= 0.28399E+01
rms(prec ) = 0.35703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.0719 0.6436 0.6436 0.3617 0.3617 0.1294 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35564823
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400276.50357882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23340025
PAW double counting = 62485.09872754 -60868.54952273
entropy T*S EENTRO = 0.00212474
eigenvalues EBANDS = -2265.95096802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.83369116 eV
energy without entropy = -375.83581590 energy(sigma->0) = -375.83439940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.2580748E+00 (-0.2978232E+00)
number of electron 674.0000009 magnetization 55.3875732
augmentation part 200.8792523 magnetization 39.4247107
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.445666 electrons x Angstroem
Tr[quadrupol] -14407.220942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005811 eV
added-field ion interaction 14.512210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23928E+01 rms(broyden)= 0.23928E+01
rms(prec ) = 0.30780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
2.0827 0.4437 0.4437 0.4630 0.4602 0.4602 0.1298 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.15861640
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400172.84353716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.35811680
PAW double counting = 62218.93292313 -60600.31996280
entropy T*S EENTRO = -0.00239334
eigenvalues EBANDS = -2373.33985700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57561633 eV
energy without entropy = -375.57322299 energy(sigma->0) = -375.57481855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.1019351E+01 (-0.1224787E+00)
number of electron 674.0000009 magnetization 54.0541081
augmentation part 200.9280259 magnetization 38.2914526
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.455842 electrons x Angstroem
Tr[quadrupol] -14404.412615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006079 eV
added-field ion interaction 12.123447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15906E+01 rms(broyden)= 0.15905E+01
rms(prec ) = 0.19111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.1288 0.7233 0.7233 0.6266 0.3823 0.3823 0.1297 0.2275 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.76958468
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400119.63492423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.69495014
PAW double counting = 62214.16445899 -60595.50017942
entropy T*S EENTRO = -0.01365145
eigenvalues EBANDS = -2421.51698200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.55626565 eV
energy without entropy = -374.54261420 energy(sigma->0) = -374.55171517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.2820520E+01 (-0.1176305E+00)
number of electron 674.0000009 magnetization 52.1098894
augmentation part 201.0445301 magnetization 36.2249844
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.505917 electrons x Angstroem
Tr[quadrupol] -14399.667164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007488 eV
added-field ion interaction 11.945736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12021E+01 rms(broyden)= 0.12020E+01
rms(prec ) = 0.13081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.0943 0.8877 0.8877 0.5366 0.5366 0.3640 0.3640 0.1297 0.2264 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.59046423
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400027.30780686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67789642
PAW double counting = 62302.28814427 -60684.61491342
entropy T*S EENTRO = -0.00816429
eigenvalues EBANDS = -2512.48288386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37678586 eV
energy without entropy = -377.36862157 energy(sigma->0) = -377.37406443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.5603488E+01 (-0.1220188E+00)
number of electron 674.0000009 magnetization 49.5972806
augmentation part 200.9881364 magnetization 34.4086499
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.601058 electrons x Angstroem
Tr[quadrupol] -14398.277795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010569 eV
added-field ion interaction 33.918940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14424E+01 rms(broyden)= 0.14424E+01
rms(prec ) = 0.17548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
1.8534 1.0876 1.0876 0.6961 0.6961 0.3564 0.3564 0.3315 0.1297 0.2331
0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.56058792
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399997.36454976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67026988
PAW double counting = 62246.43936037 -60627.43821089
entropy T*S EENTRO = -0.01651484
eigenvalues EBANDS = -2568.31169434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98027401 eV
energy without entropy = -382.96375917 energy(sigma->0) = -382.97476907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.3991127E+01 (-0.1564489E+00)
number of electron 674.0000009 magnetization 47.3544373
augmentation part 200.6124773 magnetization 32.2778152
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.673036 electrons x Angstroem
Tr[quadrupol] -14398.616556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013252 eV
added-field ion interaction 27.940327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10011E+01 rms(broyden)= 0.10011E+01
rms(prec ) = 0.11635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.7650 1.7650 0.9354 0.6961 0.6961 0.5632 0.3541 0.3541 0.1297 0.2428
0.2205 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.57929116
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400030.29795124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21923051
PAW double counting = 62093.64669905 -60471.51835599
entropy T*S EENTRO = -0.00786795
eigenvalues EBANDS = -2534.07292429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.97140111 eV
energy without entropy = -386.96353316 energy(sigma->0) = -386.96877846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10638
total energy-change (2. order) :-0.3817516E+01 (-0.8892178E-01)
number of electron 674.0000009 magnetization 44.6241537
augmentation part 200.4554957 magnetization 30.0529529
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.736753 electrons x Angstroem
Tr[quadrupol] -14399.416509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015880 eV
added-field ion interaction 43.774719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72117E+00 rms(broyden)= 0.72115E+00
rms(prec ) = 0.80260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
1.9454 1.9454 0.9327 0.6743 0.6743 0.6860 0.3647 0.3647 0.3616 0.1297
0.2355 0.2254 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.41105540
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400040.17667497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.45934670
PAW double counting = 62076.53703680 -60453.59889138
entropy T*S EENTRO = -0.00855914
eigenvalues EBANDS = -2541.89270857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.78891751 eV
energy without entropy = -390.78035836 energy(sigma->0) = -390.78606446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.3723366E+01 (-0.7161177E-01)
number of electron 674.0000009 magnetization 41.2301060
augmentation part 200.4668581 magnetization 27.4427212
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.803310 electrons x Angstroem
Tr[quadrupol] -14399.042674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018879 eV
added-field ion interaction 54.919593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70118E+00 rms(broyden)= 0.70117E+00
rms(prec ) = 0.80972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.1383 2.1383 0.9074 0.9074 0.7194 0.7194 0.6210 0.3628 0.3628 0.1297
0.3139 0.2360 0.2215 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.55293051
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400023.39356495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.86823538
PAW double counting = 62125.64441544 -60503.26268621
entropy T*S EENTRO = -0.01250385
eigenvalues EBANDS = -2570.38958783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.51228388 eV
energy without entropy = -394.49978002 energy(sigma->0) = -394.50811593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.3524938E+01 (-0.1092344E+00)
number of electron 674.0000009 magnetization 37.5808414
augmentation part 200.4873797 magnetization 24.9765588
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.827655 electrons x Angstroem
Tr[quadrupol] -14398.711907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020040 eV
added-field ion interaction 56.583934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74594E+00 rms(broyden)= 0.74593E+00
rms(prec ) = 0.88051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
2.3869 2.2360 1.0847 1.0847 0.7128 0.7128 0.5809 0.3596 0.3596 0.4165
0.1297 0.3061 0.2326 0.2206 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.21611003
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400012.28629894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.55640682
PAW double counting = 62130.92570795 -60508.91443696
entropy T*S EENTRO = -0.01512823
eigenvalues EBANDS = -2584.00006036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.03722203 eV
energy without entropy = -398.02209380 energy(sigma->0) = -398.03217928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.3109026E+01 (-0.1216866E+00)
number of electron 674.0000009 magnetization 34.7132141
augmentation part 200.4291205 magnetization 23.4854182
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.806155 electrons x Angstroem
Tr[quadrupol] -14398.949846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019013 eV
added-field ion interaction 50.303546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70047E+00 rms(broyden)= 0.70046E+00
rms(prec ) = 0.82037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.7835 2.2769 1.2403 1.2403 0.6872 0.6872 0.5959 0.5959 0.3600 0.3600
0.1297 0.3353 0.1832 0.2202 0.2376 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.93674945
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400020.24397384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.45268012
PAW double counting = 62091.92821545 -60469.82490853
entropy T*S EENTRO = -0.01626859
eigenvalues EBANDS = -2570.85921993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14624823 eV
energy without entropy = -401.12997964 energy(sigma->0) = -401.14082537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11554
total energy-change (2. order) :-0.2530151E+01 (-0.7399857E-01)
number of electron 674.0000009 magnetization 29.3260373
augmentation part 200.3134831 magnetization 19.2011809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.727413 electrons x Angstroem
Tr[quadrupol] -14399.706662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015480 eV
added-field ion interaction 43.219752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65737E+00 rms(broyden)= 0.65736E+00
rms(prec ) = 0.77127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
3.9680 2.3119 1.3957 1.3957 0.6876 0.6876 0.6723 0.6723 0.3609 0.3609
0.4012 0.1297 0.2887 0.2365 0.2208 0.1832 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.85648910
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400037.99045894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.58531822
PAW double counting = 62029.83841727 -60407.34712873
entropy T*S EENTRO = -0.01658054
eigenvalues EBANDS = -2547.08293317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67639914 eV
energy without entropy = -403.65981861 energy(sigma->0) = -403.67087230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12747
total energy-change (2. order) :-0.3968363E+01 (-0.1774530E+00)
number of electron 674.0000009 magnetization 26.3490023
augmentation part 200.1108600 magnetization 18.4648456
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.515227 electrons x Angstroem
Tr[quadrupol] -14401.338450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007766 eV
added-field ion interaction 24.463551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66694E+00 rms(broyden)= 0.66693E+00
rms(prec ) = 0.80397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
4.4469 2.3864 1.4246 1.4246 0.6903 0.6903 0.6661 0.6661 0.4685 0.3609
0.3609 0.1297 0.2812 0.2812 0.2249 0.2249 0.1833 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.10800168
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400076.02462994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58922417
PAW double counting = 61905.31939932 -60282.16007442
entropy T*S EENTRO = -0.02332671
eigenvalues EBANDS = -2491.93383437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.64476262 eV
energy without entropy = -407.62143591 energy(sigma->0) = -407.63698705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.1774855E+01 (-0.5115588E-01)
number of electron 674.0000009 magnetization 25.5590481
augmentation part 200.0200992 magnetization 19.1133534
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.355113 electrons x Angstroem
Tr[quadrupol] -14402.628142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003689 eV
added-field ion interaction 14.742138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67726E+00 rms(broyden)= 0.67726E+00
rms(prec ) = 0.82601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
4.4157 2.3619 1.4187 1.4187 0.6902 0.6902 0.6720 0.6720 0.4674 0.3609
0.3609 0.1297 0.2859 0.2859 0.2297 0.2223 0.1833 0.1889 0.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.39066571
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400100.93412367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18686852
PAW double counting = 61832.45799235 -60209.00798608
entropy T*S EENTRO = -0.02161881
eigenvalues EBANDS = -2457.97189377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.41961810 eV
energy without entropy = -409.39799929 energy(sigma->0) = -409.41241183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.2531541E+00 (-0.5370735E-02)
number of electron 674.0000009 magnetization 24.9259802
augmentation part 200.0064767 magnetization 18.8416410
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.306130 electrons x Angstroem
Tr[quadrupol] -14403.068644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002742 eV
added-field ion interaction 11.795249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66173E+00 rms(broyden)= 0.66173E+00
rms(prec ) = 0.80678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
4.4105 2.3583 1.4177 1.4177 0.6907 0.6907 0.6729 0.6729 0.2558 0.4731
0.3609 0.3609 0.1297 0.2879 0.2879 0.2293 0.2225 0.1833 0.1897 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44472403
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400108.54571744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98846377
PAW double counting = 61812.83401892 -60189.33334364
entropy T*S EENTRO = -0.02104966
eigenvalues EBANDS = -2447.52034588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67277224 eV
energy without entropy = -409.65172258 energy(sigma->0) = -409.66575569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.2102850E+00 (-0.3020310E-02)
number of electron 674.0000009 magnetization 24.2607525
augmentation part 199.9932125 magnetization 18.4906787
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.318228 electrons x Angstroem
Tr[quadrupol] -14404.183344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002963 eV
added-field ion interaction 25.554087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62516E+00 rms(broyden)= 0.62516E+00
rms(prec ) = 0.74490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
4.4030 2.3538 1.4163 1.4163 0.6062 0.6916 0.6916 0.6700 0.6700 0.4791
0.3609 0.3609 0.1297 0.2841 0.2841 0.2263 0.2263 0.2295 0.2223 0.1833
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.20334087
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400114.69681677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76475764
PAW double counting = 61798.80377196 -60175.28540187
entropy T*S EENTRO = -0.02157471
eigenvalues EBANDS = -2455.13161200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88305724 eV
energy without entropy = -409.86148252 energy(sigma->0) = -409.87586566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.4048589E+00 (-0.1749435E-02)
number of electron 674.0000009 magnetization 25.4981065
augmentation part 199.9849337 magnetization 20.0696191
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.311859 electrons x Angstroem
Tr[quadrupol] -14404.849873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002845 eV
added-field ion interaction 31.555964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62176E+00 rms(broyden)= 0.62176E+00
rms(prec ) = 0.73608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
4.4698 2.1642 2.3318 1.4066 1.4066 0.7137 0.7137 0.6610 0.6610 0.6327
0.6327 0.3609 0.3609 0.4006 0.1297 0.2951 0.2582 0.2325 0.2213 0.1832
0.1897 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.20533550
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400119.32773758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37654325
PAW double counting = 61785.04576799 -60161.51549469
entropy T*S EENTRO = -0.02089270
eigenvalues EBANDS = -2456.53191552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28791612 eV
energy without entropy = -410.26702342 energy(sigma->0) = -410.28095189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) : 0.3082331E+00 (-0.2998494E-02)
number of electron 674.0000009 magnetization 28.8869919
augmentation part 199.9874041 magnetization 22.7785306
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.403417 electrons x Angstroem
Tr[quadrupol] -14404.907908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004761 eV
added-field ion interaction 44.431319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52215E+00 rms(broyden)= 0.52215E+00
rms(prec ) = 0.57215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
4.2357 4.4821 2.3248 1.3841 1.3841 0.7113 0.7113 0.7753 0.7753 0.6957
0.6957 0.3608 0.3608 0.3994 0.1297 0.3067 0.3067 0.2457 0.2340 0.2213
0.1833 0.1862 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.07877405
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400117.08334504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60191787
PAW double counting = 61803.49389268 -60179.96539020
entropy T*S EENTRO = -0.02696400
eigenvalues EBANDS = -2471.55904602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97968300 eV
energy without entropy = -409.95271900 energy(sigma->0) = -409.97069500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13756
total energy-change (2. order) : 0.2116850E+00 (-0.1635485E-01)
number of electron 674.0000009 magnetization 32.6540176
augmentation part 200.0040814 magnetization 24.5873590
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.484956 electrons x Angstroem
Tr[quadrupol] -14403.322892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006880 eV
added-field ion interaction 34.601698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44258E+00 rms(broyden)= 0.44257E+00
rms(prec ) = 0.46645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
7.0441 5.1697 2.3677 1.3988 1.3988 0.8992 0.8992 0.7034 0.7034 0.7370
0.7370 0.5604 0.3608 0.3608 0.3662 0.3662 0.1297 0.2949 0.2488 0.2327
0.2214 0.1833 0.1865 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.24703469
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400105.21020507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90947663
PAW double counting = 61830.33318419 -60206.69935396
entropy T*S EENTRO = -0.01821315
eigenvalues EBANDS = -2473.81039895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76799797 eV
energy without entropy = -409.74978483 energy(sigma->0) = -409.76192693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14642
total energy-change (2. order) :-0.1548229E+00 (-0.1663004E-01)
number of electron 674.0000009 magnetization 34.7381955
augmentation part 200.0014977 magnetization 25.2253301
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.522542 electrons x Angstroem
Tr[quadrupol] -14401.526553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007988 eV
added-field ion interaction 27.929055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56699E+00 rms(broyden)= 0.56698E+00
rms(prec ) = 0.61299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
7.6078 5.1359 2.3799 1.3998 1.3998 0.9184 0.9184 0.7027 0.7027 0.7331
0.7331 0.5612 0.3608 0.3608 0.3702 0.3702 0.1297 0.2951 0.2490 0.2327
0.2214 0.1833 0.1866 0.1701 0.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.57328317
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400088.61615317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23087486
PAW double counting = 61853.48338698 -60229.79825326
entropy T*S EENTRO = -0.01046390
eigenvalues EBANDS = -2484.26597323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92282090 eV
energy without entropy = -409.91235700 energy(sigma->0) = -409.91933293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) : 0.5738639E+00 (-0.2741521E-02)
number of electron 674.0000009 magnetization 22.1035188
augmentation part 200.0010936 magnetization 12.0652705
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.562695 electrons x Angstroem
Tr[quadrupol] -14400.518140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009263 eV
added-field ion interaction 25.038516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62052E+00 rms(broyden)= 0.62051E+00
rms(prec ) = 0.66125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
7.7562 2.1412 2.1412 2.2752 1.4675 1.4675 0.7043 0.7043 0.8253 0.8253
0.7728 0.7728 0.6657 0.3608 0.3608 0.3766 0.3766 0.1297 0.2969 0.2530
0.2215 0.2322 0.2403 0.1833 0.1864 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.68147006
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400077.84451911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94597335
PAW double counting = 61873.78724586 -60250.12054211
entropy T*S EENTRO = -0.01191856
eigenvalues EBANDS = -2492.26714410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34895696 eV
energy without entropy = -409.33703840 energy(sigma->0) = -409.34498410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16700
total energy-change (2. order) :-0.2812230E+01 (-0.1367079E+00)
number of electron 674.0000009 magnetization 16.2232866
augmentation part 199.9330833 magnetization 11.0346370
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.056858 electrons x Angstroem
Tr[quadrupol] -14405.917477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 1.512166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67980E+00 rms(broyden)= 0.67977E+00
rms(prec ) = 0.76645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
9.4673 2.5381 2.5381 2.2584 1.5085 1.5085 0.8992 0.8992 0.7026 0.7026
0.7244 0.7244 0.6530 0.4568 0.3608 0.3608 0.3782 0.1297 0.3037 0.2834
0.2462 0.2323 0.2216 0.2093 0.1833 0.1865 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16428849
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400157.25909671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06045226
PAW double counting = 61725.83878815 -60102.07042539
entropy T*S EENTRO = -0.02101547
eigenvalues EBANDS = -2389.35465578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16118680 eV
energy without entropy = -412.14017133 energy(sigma->0) = -412.15418165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15868
total energy-change (2. order) :-0.1032192E+01 (-0.4031027E-01)
number of electron 674.0000009 magnetization 5.7750350
augmentation part 199.8711880 magnetization 2.9839686
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.115007 electrons x Angstroem
Tr[quadrupol] -14409.342125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -7.862605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58126E+00 rms(broyden)= 0.58123E+00
rms(prec ) = 0.59299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
12.5707 2.8787 2.8787 2.2363 1.5773 1.5773 0.9632 0.9632 0.7022 0.7022
0.6955 0.6955 0.6224 0.6224 0.3608 0.3608 0.3698 0.1297 0.3339 0.2961
0.2664 0.2480 0.2329 0.2214 0.1833 0.1865 0.1697 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78922454
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400209.51257049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01536505
PAW double counting = 61666.14575210 -60042.40840580
entropy T*S EENTRO = -0.00323467
eigenvalues EBANDS = -2327.69998740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.19337903 eV
energy without entropy = -413.19014436 energy(sigma->0) = -413.19230080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16160
total energy-change (2. order) :-0.2168040E+01 (-0.5508885E-01)
number of electron 674.0000009 magnetization 2.9490545
augmentation part 199.8004390 magnetization 2.0646802
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.444096 electrons x Angstroem
Tr[quadrupol] -14414.685066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005770 eV
added-field ion interaction -36.986408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56071E+00 rms(broyden)= 0.56068E+00
rms(prec ) = 0.71000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
13.7531 2.8123 2.8123 2.2136 1.6042 1.6042 0.9122 0.9122 0.7036 0.7036
0.7385 0.7385 0.6017 0.6017 0.3607 0.3607 0.3849 0.1297 0.3166 0.3166
0.2918 0.2611 0.2429 0.2319 0.2216 0.1833 0.1863 0.1705 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.66003917
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400297.06513526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18219945
PAW double counting = 61591.17352122 -59967.36773412
entropy T*S EENTRO = 0.00902353
eigenvalues EBANDS = -2211.43381081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36141918 eV
energy without entropy = -415.37044271 energy(sigma->0) = -415.36442702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12879
total energy-change (2. order) : 0.1042227E+00 (-0.6130977E-02)
number of electron 674.0000009 magnetization 3.5846120
augmentation part 199.7874956 magnetization 3.2432910
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.641817 electrons x Angstroem
Tr[quadrupol] -14416.381321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012051 eV
added-field ion interaction -34.304079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44769E+00 rms(broyden)= 0.44766E+00
rms(prec ) = 0.53389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
14.0523 2.8124 2.8124 2.1954 1.6000 1.6000 0.9373 0.9373 0.7059 0.7059
0.7488 0.7488 0.6982 0.4660 0.4660 0.4889 0.3609 0.3609 0.3845 0.1297
0.3288 0.2973 0.2515 0.2485 0.2325 0.2215 0.1833 0.1864 0.1700 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.33608644
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400308.09083817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14450133
PAW double counting = 61582.62719815 -59959.01536546
entropy T*S EENTRO = 0.00612944
eigenvalues EBANDS = -2202.74538588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25719649 eV
energy without entropy = -415.26332593 energy(sigma->0) = -415.25923964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.3073886E+00 (-0.2086328E-02)
number of electron 674.0000009 magnetization 3.6087161
augmentation part 199.8679898 magnetization 3.2126549
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.626987 electrons x Angstroem
Tr[quadrupol] -14415.972592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011501 eV
added-field ion interaction -24.157977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36332E+00 rms(broyden)= 0.36331E+00
rms(prec ) = 0.41949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
15.8814 2.7816 2.7816 1.9546 1.7005 1.7005 1.1960 1.1960 0.7034 0.7034
0.8184 0.8184 0.5860 0.5860 0.6233 0.6233 0.3608 0.3608 0.3639 0.3639
0.1297 0.2976 0.2760 0.2472 0.2332 0.2216 0.2262 0.1833 0.1864 0.1703
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.48273898
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400286.22214972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70937420
PAW double counting = 61602.28138196 -59978.92002535
entropy T*S EENTRO = 0.00722286
eigenvalues EBANDS = -2234.38360570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56458512 eV
energy without entropy = -415.57180798 energy(sigma->0) = -415.56699274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12031
total energy-change (2. order) :-0.4440688E+00 (-0.4035983E-02)
number of electron 674.0000009 magnetization 2.4323953
augmentation part 199.9454620 magnetization 2.0619711
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.595310 electrons x Angstroem
Tr[quadrupol] -14415.606459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010368 eV
added-field ion interaction -17.608863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34071E+00 rms(broyden)= 0.34070E+00
rms(prec ) = 0.39791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
18.1343 2.6560 2.6560 2.1122 2.1122 1.3278 1.3278 1.3865 0.9107 0.9107
0.7023 0.7023 0.6080 0.6080 0.6166 0.6166 0.3608 0.3608 0.3721 0.3721
0.1297 0.3107 0.2938 0.2536 0.2451 0.2323 0.2215 0.1864 0.1833 0.1806
0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.03298551
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400264.11733179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10605402
PAW double counting = 61654.59884627 -60031.86753524
entropy T*S EENTRO = 0.00427633
eigenvalues EBANDS = -2262.24642665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00865390 eV
energy without entropy = -416.01293024 energy(sigma->0) = -416.01007935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11893
total energy-change (2. order) :-0.2406953E+00 (-0.3637296E-02)
number of electron 674.0000009 magnetization 1.7947916
augmentation part 200.0026830 magnetization 1.6509917
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.584694 electrons x Angstroem
Tr[quadrupol] -14415.104288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010002 eV
added-field ion interaction -34.740016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25747E+00 rms(broyden)= 0.25747E+00
rms(prec ) = 0.32950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
19.5148 2.6096 2.6096 2.2951 2.2951 1.3872 1.3872 1.3289 0.9871 0.9871
0.7023 0.7023 0.6384 0.6384 0.5921 0.5696 0.5696 0.3608 0.3608 0.3728
0.3728 0.1297 0.2991 0.2947 0.2505 0.2430 0.2324 0.2215 0.1833 0.1864
0.1753 0.1693 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.90219889
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400253.21561953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64382879
PAW double counting = 61709.79141915 -60087.79457062
entropy T*S EENTRO = 0.00386756
eigenvalues EBANDS = -2255.06095106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24934916 eV
energy without entropy = -416.25321672 energy(sigma->0) = -416.25063835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.2023966E+00 (-0.1624835E-02)
number of electron 674.0000009 magnetization 1.0919165
augmentation part 200.0286034 magnetization 1.0502720
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.601923 electrons x Angstroem
Tr[quadrupol] -14415.272249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010600 eV
added-field ion interaction -24.988156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19061E+00 rms(broyden)= 0.19061E+00
rms(prec ) = 0.23557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
20.9326 2.5307 2.5307 2.4042 2.4042 1.4663 1.4663 1.3955 1.0653 1.0653
0.7030 0.7030 0.6413 0.6413 0.6288 0.5882 0.5882 0.3608 0.3608 0.3888
0.3888 0.1297 0.3325 0.3018 0.2826 0.2502 0.2215 0.2323 0.2418 0.1833
0.1864 0.1751 0.1699 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.65346137
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400239.85915127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28106973
PAW double counting = 61716.31278041 -60094.52472735
entropy T*S EENTRO = 0.00330744
eigenvalues EBANDS = -2277.79896378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45174580 eV
energy without entropy = -416.45505324 energy(sigma->0) = -416.45284828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.3193069E+00 (-0.1308135E-02)
number of electron 674.0000009 magnetization 0.9255752
augmentation part 200.0693189 magnetization 1.0123365
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.576794 electrons x Angstroem
Tr[quadrupol] -14414.950921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009733 eV
added-field ion interaction -18.782112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17559E+00 rms(broyden)= 0.17559E+00
rms(prec ) = 0.21873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
21.3895 2.5019 2.5019 2.4265 2.4265 1.5413 1.4607 1.4607 1.0906 1.0906
0.7034 0.7034 0.7046 0.7046 0.5483 0.5483 0.5800 0.5800 0.3608 0.3608
0.3758 0.3758 0.1297 0.3179 0.2930 0.2754 0.2497 0.2215 0.2321 0.2381
0.1833 0.1864 0.1749 0.1700 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.86037111
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400219.17898414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81433687
PAW double counting = 61706.65517077 -60084.92674544
entropy T*S EENTRO = 0.00268419
eigenvalues EBANDS = -2304.47836371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77105269 eV
energy without entropy = -416.77373688 energy(sigma->0) = -416.77194742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.7532247E-01 (-0.5677651E-03)
number of electron 674.0000009 magnetization 0.8210671
augmentation part 200.0846110 magnetization 0.9290262
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.540692 electrons x Angstroem
Tr[quadrupol] -14413.957499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008553 eV
added-field ion interaction -28.899136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17409E+00 rms(broyden)= 0.17409E+00
rms(prec ) = 0.22094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
21.7159 2.4995 2.4995 2.5160 2.5160 1.8193 1.3903 1.3903 1.0671 1.0671
0.8473 0.8473 0.7032 0.7032 0.5842 0.5842 0.6078 0.6078 0.3608 0.3608
0.3887 0.3887 0.3440 0.1297 0.2994 0.2896 0.2215 0.2498 0.2466 0.2319
0.2365 0.1833 0.1864 0.1750 0.1700 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.74452795
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400204.39222654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67793935
PAW double counting = 61701.74702020 -60079.98458382
entropy T*S EENTRO = 0.00245346
eigenvalues EBANDS = -2309.12198341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84637516 eV
energy without entropy = -416.84882862 energy(sigma->0) = -416.84719298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.2562382E-01 (-0.7617760E-03)
number of electron 674.0000009 magnetization 0.9846643
augmentation part 200.1021343 magnetization 1.0849886
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.482804 electrons x Angstroem
Tr[quadrupol] -14413.429548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006819 eV
added-field ion interaction -18.602567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16575E+00 rms(broyden)= 0.16574E+00
rms(prec ) = 0.21128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
21.8027 2.5157 2.5157 2.5918 2.5918 2.0636 1.4260 1.4260 1.0206 1.0206
0.9517 0.9517 0.7027 0.7027 0.5982 0.5982 0.5978 0.5978 0.4726 0.3608
0.3608 0.3750 0.3750 0.1297 0.3074 0.2942 0.2748 0.2499 0.2399 0.2322
0.2215 0.1833 0.1864 0.1954 0.1751 0.1700 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.04283003
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400180.93553685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57291215
PAW double counting = 61699.20892044 -60077.40740697
entropy T*S EENTRO = 0.00277806
eigenvalues EBANDS = -2342.83697348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87199897 eV
energy without entropy = -416.87477704 energy(sigma->0) = -416.87292499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.5202366E-01 (-0.7397104E-03)
number of electron 674.0000009 magnetization 1.3465589
augmentation part 200.1205434 magnetization 1.3862996
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.415292 electrons x Angstroem
Tr[quadrupol] -14412.451887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005046 eV
added-field ion interaction -13.523157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13692E+00 rms(broyden)= 0.13692E+00
rms(prec ) = 0.17551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
21.7886 2.5248 2.5248 2.5691 2.5691 2.5555 1.4867 1.4867 1.0826 1.0826
0.9807 0.9807 0.7026 0.7026 0.5985 0.5985 0.6111 0.6111 0.6080 0.3608
0.3608 0.3906 0.3906 0.3320 0.1297 0.3015 0.2894 0.2553 0.2501 0.2215
0.2321 0.2377 0.1833 0.1864 0.1748 0.1677 0.1700 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12401372
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400155.61577620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43863818
PAW double counting = 61700.98293304 -60079.17462032
entropy T*S EENTRO = 0.00219045
eigenvalues EBANDS = -2373.16187914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92402263 eV
energy without entropy = -416.92621308 energy(sigma->0) = -416.92475278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12098
total energy-change (2. order) :-0.1608200E+00 (-0.1175743E-02)
number of electron 674.0000009 magnetization 1.5009757
augmentation part 200.1476824 magnetization 1.4190556
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.322736 electrons x Angstroem
Tr[quadrupol] -14410.727823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003047 eV
added-field ion interaction -13.398026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95740E-01 rms(broyden)= 0.95737E-01
rms(prec ) = 0.11890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
21.7978 3.2562 2.5192 2.5192 2.4784 2.4784 1.4731 1.4731 1.1417 1.1417
1.0060 1.0060 0.7027 0.7027 0.6019 0.6019 0.6417 0.6180 0.6180 0.5099
0.3608 0.3608 0.3667 0.3667 0.1297 0.3247 0.2982 0.2875 0.2526 0.2488
0.2215 0.2322 0.2368 0.1833 0.1864 0.1749 0.1676 0.1698 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25114353
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400118.78261618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16335139
PAW double counting = 61708.02063058 -60086.25204860
entropy T*S EENTRO = 0.00195610
eigenvalues EBANDS = -2409.96773712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08484264 eV
energy without entropy = -417.08679874 energy(sigma->0) = -417.08549467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.2054810E+00 (-0.1083189E-02)
number of electron 674.0000009 magnetization 0.9719633
augmentation part 200.1725375 magnetization 0.7968641
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.219194 electrons x Angstroem
Tr[quadrupol] -14409.059938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction -9.753606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76716E-01 rms(broyden)= 0.76713E-01
rms(prec ) = 0.94049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
22.1130 3.6617 2.5285 2.5285 2.5724 2.5724 1.3889 1.3889 1.1787 1.1787
1.0739 1.0739 0.7027 0.7027 0.7695 0.7695 0.6016 0.6016 0.6203 0.6203
0.3608 0.3608 0.3898 0.3777 0.3777 0.1297 0.3090 0.2966 0.2902 0.2506
0.2477 0.2215 0.2320 0.2361 0.1833 0.1864 0.1750 0.1699 0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.89720460
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400081.57973089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85612312
PAW double counting = 61717.92288911 -60096.20961517
entropy T*S EENTRO = 0.00195011
eigenvalues EBANDS = -2450.65962212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29032359 eV
energy without entropy = -417.29227370 energy(sigma->0) = -417.29097362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.1302659E+00 (-0.7982397E-03)
number of electron 674.0000009 magnetization 0.4839621
augmentation part 200.1946873 magnetization 0.3524054
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.131735 electrons x Angstroem
Tr[quadrupol] -14407.789408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -3.896644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60757E-01 rms(broyden)= 0.60754E-01
rms(prec ) = 0.77669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
22.3860 4.5151 2.5431 2.5431 2.4806 2.4806 1.4468 1.4468 1.3326 1.3326
0.9259 0.9259 0.9082 0.9082 0.7027 0.7027 0.5999 0.5999 0.6162 0.6162
0.5073 0.3608 0.3608 0.3859 0.3859 0.1297 0.3362 0.3080 0.2962 0.2869
0.2493 0.2481 0.2215 0.2320 0.2360 0.1833 0.1864 0.1750 0.1699 0.1691
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75506511
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400049.94618346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64279909
PAW double counting = 61728.09307042 -60106.45669459
entropy T*S EENTRO = 0.00141679
eigenvalues EBANDS = -2487.99054047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42058947 eV
energy without entropy = -417.42200626 energy(sigma->0) = -417.42106173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.5433499E-01 (-0.4182795E-03)
number of electron 674.0000009 magnetization 0.3688778
augmentation part 200.2066081 magnetization 0.3168026
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.087956 electrons x Angstroem
Tr[quadrupol] -14406.869645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -2.076818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46139E-01 rms(broyden)= 0.46137E-01
rms(prec ) = 0.50966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
22.4119 5.3209 2.5446 2.5446 2.2890 2.2890 1.5638 1.5638 1.3522 1.3522
0.9085 0.9085 0.9581 0.9581 0.7027 0.7027 0.6046 0.6046 0.6374 0.6374
0.6301 0.3608 0.3608 0.4186 0.1297 0.3766 0.3618 0.3379 0.2990 0.2917
0.2755 0.2215 0.2504 0.2463 0.2320 0.2361 0.1833 0.1864 0.1750 0.1699
0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57517214
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400028.87985363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53324664
PAW double counting = 61736.92399018 -60115.36102961
entropy T*S EENTRO = 0.00093142
eigenvalues EBANDS = -2510.74785924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47492445 eV
energy without entropy = -417.47585587 energy(sigma->0) = -417.47523493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.3982650E-01 (-0.2119158E-03)
number of electron 674.0000009 magnetization 0.2444053
augmentation part 200.2122335 magnetization 0.2261763
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.064747 electrons x Angstroem
Tr[quadrupol] -14406.215866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -1.528802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39770E-01 rms(broyden)= 0.39769E-01
rms(prec ) = 0.41678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
22.4691 6.2406 2.5458 2.5458 2.2854 2.2854 1.9826 1.4072 1.4072 1.2056
1.2056 0.9948 0.9948 0.8858 0.8858 0.7027 0.7027 0.6066 0.6066 0.5935
0.5935 0.5799 0.3608 0.3608 0.4131 0.3693 0.3693 0.1297 0.3132 0.2999
0.2893 0.2722 0.2215 0.2495 0.2466 0.2320 0.2360 0.1833 0.1864 0.1750
0.1699 0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12329186
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400015.40543363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46433320
PAW double counting = 61745.19490725 -60123.69517003
entropy T*S EENTRO = 0.00082682
eigenvalues EBANDS = -2524.67798407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51475095 eV
energy without entropy = -417.51557778 energy(sigma->0) = -417.51502656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.4194955E-01 (-0.1934713E-03)
number of electron 674.0000009 magnetization -0.0799471
augmentation part 200.2142910 magnetization -0.0683943
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.045281 electrons x Angstroem
Tr[quadrupol] -14405.662763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -1.069186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32020E-01 rms(broyden)= 0.32019E-01
rms(prec ) = 0.33893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
22.7734 7.5414 2.5471 2.5471 2.4647 2.4647 2.1216 1.4682 1.4682 1.3916
1.3916 0.9882 0.9882 0.9213 0.9213 0.7027 0.7027 0.6047 0.6047 0.6087
0.6087 0.6221 0.4813 0.3608 0.3608 0.3770 0.3770 0.3576 0.1297 0.3126
0.3002 0.2883 0.2657 0.2215 0.2496 0.2465 0.2320 0.2359 0.1833 0.1864
0.1750 0.1699 0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58297023
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400004.64834550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40929240
PAW double counting = 61749.04696017 -60127.57457466
entropy T*S EENTRO = 0.00090019
eigenvalues EBANDS = -2535.85438097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55670050 eV
energy without entropy = -417.55760068 energy(sigma->0) = -417.55700056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.8243979E-01 (-0.3291753E-03)
number of electron 674.0000009 magnetization -0.2875617
augmentation part 200.2174690 magnetization -0.2168799
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.034317 electrons x Angstroem
Tr[quadrupol] -14405.091300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.810306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30361E-01 rms(broyden)= 0.30360E-01
rms(prec ) = 0.31769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
22.9264 5.3971 2.9688 2.4600 2.4600 2.2334 1.5913 1.1398 1.1398 1.1202
1.1202 0.9891 0.9891 0.6147 0.6147 0.6828 0.6828 0.5777 0.5777 0.4648
0.1194 0.3892 0.3534 0.3534 0.3403 0.3403 0.2990 0.2990 0.2850 0.2642
0.2252 0.2341 0.2490 0.2458 0.1867 0.1837 0.1753 0.1675 0.1691 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84187661
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399994.27058637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32001373
PAW double counting = 61748.58493325 -60127.13256533
entropy T*S EENTRO = 0.00109501
eigenvalues EBANDS = -2546.46438484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63914029 eV
energy without entropy = -417.64023530 energy(sigma->0) = -417.63950529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12289
total energy-change (2. order) :-0.3468221E-02 (-0.4059480E-03)
number of electron 674.0000009 magnetization 0.1726468
augmentation part 200.2019804 magnetization 0.2917078
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.074613 electrons x Angstroem
Tr[quadrupol] -14405.337991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -5.101041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31607E-01 rms(broyden)= 0.31605E-01
rms(prec ) = 0.34946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
22.3203 7.1669 2.9555 2.4077 2.4077 1.8500 1.8500 1.2970 1.2970 1.2273
1.2273 0.9911 0.9911 0.6149 0.6149 0.6813 0.6813 0.5791 0.5791 0.5447
0.3954 0.3954 0.1265 0.3550 0.3550 0.3468 0.3014 0.3014 0.1754 0.1675
0.1691 0.1699 0.1867 0.1837 0.2865 0.2758 0.2251 0.2339 0.2548 0.2488
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55101284
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400007.89524872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37167187
PAW double counting = 61738.70922698 -60117.19910194
entropy T*S EENTRO = 0.00139769
eigenvalues EBANDS = -2528.66204488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64260851 eV
energy without entropy = -417.64400620 energy(sigma->0) = -417.64307441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) :-0.4662416E-01 (-0.3057713E-03)
number of electron 674.0000009 magnetization 0.2548770
augmentation part 200.1936497 magnetization 0.2611022
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.055491 electrons x Angstroem
Tr[quadrupol] -14404.909608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -2.965914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15210E-01 rms(broyden)= 0.15209E-01
rms(prec ) = 0.15999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
22.1470 8.7924 2.9259 2.4060 2.4060 1.7667 1.7667 1.5893 1.2786 1.2786
1.3455 0.9919 0.9919 0.6160 0.6160 0.7348 0.6035 0.5518 0.5518 0.5572
0.5572 0.1362 0.3953 0.3953 0.3594 0.3594 0.1675 0.1703 0.1691 0.1756
0.1830 0.1867 0.3120 0.2973 0.2973 0.2920 0.2247 0.2655 0.2317 0.2456
0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68621287
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399999.92654454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33678756
PAW double counting = 61741.00928645 -60119.46749071
entropy T*S EENTRO = 0.00109634
eigenvalues EBANDS = -2538.80905828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68923267 eV
energy without entropy = -417.69032901 energy(sigma->0) = -417.68959812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.4144259E-01 (-0.1143105E-03)
number of electron 674.0000009 magnetization -0.0172333
augmentation part 200.1896285 magnetization -0.0426220
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.052224 electrons x Angstroem
Tr[quadrupol] -14404.704158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.323854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17882E-01 rms(broyden)= 0.17881E-01
rms(prec ) = 0.21751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
22.5401 9.4024 2.9556 2.3330 2.3330 1.8583 1.8583 1.4051 1.4051 1.5006
1.3653 0.9864 0.9864 0.6238 0.6238 0.6589 0.6589 0.6626 0.6626 0.5601
0.5601 0.4342 0.3960 0.3590 0.3590 0.3410 0.1483 0.3183 0.1675 0.1710
0.1691 0.1771 0.1810 0.1870 0.2965 0.2891 0.2711 0.2711 0.2229 0.2294
0.2499 0.2441 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32828274
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399995.70770055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29812518
PAW double counting = 61742.90152956 -60121.34750161
entropy T*S EENTRO = 0.00089757
eigenvalues EBANDS = -2543.68478579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73067526 eV
energy without entropy = -417.73157282 energy(sigma->0) = -417.73097445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.4223983E-01 (-0.6172863E-04)
number of electron 674.0000009 magnetization -0.0712945
augmentation part 200.1926352 magnetization -0.0494220
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.061357 electrons x Angstroem
Tr[quadrupol] -14404.696648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -2.547173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17464E-01 rms(broyden)= 0.17464E-01
rms(prec ) = 0.23712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
22.5518 9.9714 2.9528 2.3349 2.3349 2.0503 2.0503 1.3388 1.3388 1.3888
1.3097 0.9856 0.9856 0.8479 0.8479 0.6210 0.6210 0.6572 0.6572 0.5995
0.5995 0.4679 0.4231 0.1413 0.3843 0.3583 0.3583 0.1675 0.1705 0.1691
0.1760 0.1826 0.1868 0.3341 0.3115 0.2916 0.2916 0.2943 0.2660 0.2246
0.2316 0.2431 0.2496 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10493316
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399994.62425123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24935211
PAW double counting = 61740.78661073 -60119.22989265
entropy T*S EENTRO = 0.00089276
eigenvalues EBANDS = -2544.54103762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77291508 eV
energy without entropy = -417.77380785 energy(sigma->0) = -417.77321267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.3058074E-01 (-0.3572858E-04)
number of electron 674.0000009 magnetization -0.0083977
augmentation part 200.1935956 magnetization 0.0185472
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.070643 electrons x Angstroem
Tr[quadrupol] -14404.735422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -2.721877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15260E-01 rms(broyden)= 0.15260E-01
rms(prec ) = 0.20778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
20.2730 8.1476 2.3311 2.3311 2.5042 2.1439 1.9451 1.3983 1.1809 1.1809
0.9079 0.9079 0.7915 0.7915 0.7060 0.7060 0.5155 0.5155 0.5972 0.5972
0.0720 0.4554 0.4034 0.3670 0.3670 0.1675 0.1682 0.1702 0.1866 0.1746
0.2077 0.3184 0.3065 0.2952 0.2893 0.2689 0.2316 0.2500 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93019384
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399995.14981350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21829386
PAW double counting = 61738.91309885 -60117.35034043
entropy T*S EENTRO = 0.00097676
eigenvalues EBANDS = -2543.84638286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80349582 eV
energy without entropy = -417.80447258 energy(sigma->0) = -417.80382141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.2118889E-01 (-0.2409465E-04)
number of electron 674.0000009 magnetization -0.0188867
augmentation part 200.1923415 magnetization -0.0080636
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.072905 electrons x Angstroem
Tr[quadrupol] -14404.627249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -4.984299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82362E-02 rms(broyden)= 0.82358E-02
rms(prec ) = 0.10789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
20.2452 8.9345 2.3136 2.3136 2.4592 2.2245 2.1610 1.4502 1.1846 1.1846
0.7986 0.7986 0.9182 0.8791 0.8791 0.6942 0.5203 0.5203 0.6052 0.6052
0.0650 0.4831 0.4238 0.3751 0.3669 0.3518 0.1675 0.1681 0.1700 0.1866
0.1744 0.2073 0.3145 0.3035 0.2951 0.2894 0.2328 0.2674 0.2464 0.2464
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66776204
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399996.39227605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20240517
PAW double counting = 61740.01683503 -60118.46161473
entropy T*S EENTRO = 0.00101136
eigenvalues EBANDS = -2540.33928518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82468471 eV
energy without entropy = -417.82569607 energy(sigma->0) = -417.82502183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.2434081E-01 (-0.1930953E-04)
number of electron 674.0000009 magnetization -0.0486552
augmentation part 200.1915608 magnetization -0.0380358
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.081776 electrons x Angstroem
Tr[quadrupol] -14404.571954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -6.810667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85580E-02 rms(broyden)= 0.85578E-02
rms(prec ) = 0.12152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
20.3586 9.2148 2.3286 2.3286 2.5688 2.2491 2.2491 1.4363 1.1245 1.1245
1.1793 0.8263 0.8263 0.9068 0.9068 0.5253 0.5253 0.6935 0.6414 0.5690
0.5690 0.0649 0.4502 0.4112 0.3663 0.3663 0.1675 0.1682 0.1701 0.1746
0.1867 0.2059 0.3228 0.3094 0.2959 0.2900 0.2804 0.2328 0.2502 0.2458
0.2458 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84135439
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399997.35776745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18201247
PAW double counting = 61740.92308206 -60119.37565782
entropy T*S EENTRO = 0.00099870
eigenvalues EBANDS = -2537.54352552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84902552 eV
energy without entropy = -417.85002422 energy(sigma->0) = -417.84935842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9559
total energy-change (2. order) :-0.1036924E-01 (-0.1025642E-04)
number of electron 674.0000009 magnetization -0.0050777
augmentation part 200.1913820 magnetization 0.0092606
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.092604 electrons x Angstroem
Tr[quadrupol] -14404.623638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -7.988789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99265E-02 rms(broyden)= 0.99263E-02
rms(prec ) = 0.14135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
20.2597 9.7312 2.2878 2.2878 2.5794 2.3734 2.3734 1.5681 1.1460 1.1460
1.2873 0.9385 0.9385 0.8032 0.8032 0.7764 0.6934 0.5130 0.5130 0.5772
0.5772 0.0650 0.4938 0.4542 0.4037 0.3682 0.3682 0.1675 0.1682 0.1701
0.1745 0.1867 0.2052 0.3198 0.3094 0.2959 0.2902 0.2324 0.2704 0.2564
0.2444 0.2469 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.66317667
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -399999.35824211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17587902
PAW double counting = 61740.52521593 -60118.98109502
entropy T*S EENTRO = 0.00100521
eigenvalues EBANDS = -2534.36581211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85939476 eV
energy without entropy = -417.86039997 energy(sigma->0) = -417.85972983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9401
total energy-change (2. order) :-0.5609365E-02 (-0.9879700E-05)
number of electron 674.0000009 magnetization 0.0305264
augmentation part 200.1911118 magnetization 0.0343314
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.100074 electrons x Angstroem
Tr[quadrupol] -14404.716506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -8.036066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62286E-02 rms(broyden)= 0.62284E-02
rms(prec ) = 0.89999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
20.1462 10.7035 2.2556 2.2556 2.7664 2.7290 2.2346 1.6804 1.1622 1.1622
1.2379 1.0870 0.9265 0.9265 0.8083 0.8083 0.6934 0.5194 0.5194 0.5793
0.5793 0.5692 0.0625 0.4900 0.4092 0.3711 0.3711 0.3553 0.1675 0.1682
0.1700 0.1745 0.1867 0.2052 0.3189 0.3085 0.2958 0.2900 0.2323 0.2681
0.2438 0.2470 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61585719
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400001.05416101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17331447
PAW double counting = 61739.91713201 -60118.37217493
entropy T*S EENTRO = 0.00102979
eigenvalues EBANDS = -2532.62647928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86500412 eV
energy without entropy = -417.86603391 energy(sigma->0) = -417.86534738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9047
total energy-change (2. order) :-0.2870205E-02 (-0.7972147E-05)
number of electron 674.0000009 magnetization 0.0573573
augmentation part 200.1912106 magnetization 0.0530128
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.105184 electrons x Angstroem
Tr[quadrupol] -14404.795655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -7.818723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34950E-02 rms(broyden)= 0.34946E-02
rms(prec ) = 0.45130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
14.4892 11.0178 2.6882 2.6882 1.7486 1.7486 1.8373 1.4668 1.2584 1.2584
0.9450 0.9450 0.8268 0.8268 0.6484 0.6484 0.5266 0.5266 0.5750 0.4952
0.0603 0.4189 0.3957 0.3690 0.3653 0.1853 0.1744 0.1677 0.1677 0.1699
0.3207 0.3080 0.2947 0.2912 0.2335 0.2416 0.2476 0.2525 0.2525 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83317024
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400002.17135596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17155631
PAW double counting = 61739.40042295 -60117.85390504
entropy T*S EENTRO = 0.00104693
eigenvalues EBANDS = -2531.72928741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86787433 eV
energy without entropy = -417.86892126 energy(sigma->0) = -417.86822330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7364
total energy-change (2. order) :-0.5238093E-03 (-0.2461764E-05)
number of electron 674.0000009 magnetization 0.0283241
augmentation part 200.1910958 magnetization 0.0175930
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.107077 electrons x Angstroem
Tr[quadrupol] -14404.994458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction -4.445187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35715E-02 rms(broyden)= 0.35713E-02
rms(prec ) = 0.40986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
14.4474 11.2106 3.0603 2.6145 1.7912 1.7912 1.8239 1.6426 1.2054 1.2054
0.9868 0.9868 0.8483 0.8483 0.7071 0.7071 0.5080 0.5080 0.5635 0.5409
0.5409 0.0545 0.4006 0.3860 0.3621 0.3621 0.1850 0.1745 0.1699 0.1675
0.1677 0.3177 0.3072 0.2916 0.2338 0.2707 0.2681 0.2419 0.2453 0.2530
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20669426
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400002.60245167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17231917
PAW double counting = 61739.31827686 -60117.76905869
entropy T*S EENTRO = 0.00105671
eigenvalues EBANDS = -2534.67571242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86839814 eV
energy without entropy = -417.86945485 energy(sigma->0) = -417.86875037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6716
total energy-change (2. order) :-0.4731946E-03 (-0.1289921E-05)
number of electron 674.0000009 magnetization 0.0091892
augmentation part 200.1913366 magnetization 0.0039763
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.109269 electrons x Angstroem
Tr[quadrupol] -14405.097799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -3.232102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18140E-02 rms(broyden)= 0.18137E-02
rms(prec ) = 0.20849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
14.4257 11.1238 3.2336 2.5897 1.7977 1.7977 1.8871 1.6016 1.2181 1.2181
1.0659 1.0659 0.9694 0.8195 0.8195 0.6992 0.5220 0.5220 0.0564 0.5904
0.5383 0.5383 0.4384 0.4384 0.3732 0.3666 0.3400 0.1845 0.1743 0.1698
0.1678 0.1674 0.3166 0.3056 0.2918 0.2689 0.2339 0.2379 0.2435 0.2547
0.2547 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41976570
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400003.26582225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17232066
PAW double counting = 61738.92693840 -60117.37680763
entropy T*S EENTRO = 0.00106177
eigenvalues EBANDS = -2535.22680562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86887133 eV
energy without entropy = -417.86993310 energy(sigma->0) = -417.86922525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) :-0.3254562E-03 (-0.8456538E-06)
number of electron 674.0000009 magnetization 0.0063708
augmentation part 200.1914882 magnetization 0.0046493
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.110075 electrons x Angstroem
Tr[quadrupol] -14405.142374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -2.927532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91357E-03 rms(broyden)= 0.91303E-03
rms(prec ) = 0.10397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
14.4892 11.1130 3.4347 2.5087 1.8071 1.8071 2.1493 1.6024 1.6024 1.0971
1.0971 1.0996 1.0996 0.8644 0.8644 0.7165 0.5494 0.5494 0.0594 0.5974
0.5337 0.5337 0.5428 0.4143 0.3798 0.3689 0.3689 0.1845 0.1743 0.1698
0.1678 0.1674 0.3278 0.3175 0.3053 0.2918 0.2689 0.2338 0.2385 0.2438
0.2547 0.2547 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72433000
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400003.72453773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17230461
PAW double counting = 61738.64516991 -60117.09345175
entropy T*S EENTRO = 0.00107225
eigenvalues EBANDS = -2535.07456174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86919679 eV
energy without entropy = -417.87026904 energy(sigma->0) = -417.86955420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6311
total energy-change (2. order) :-0.4412534E-03 (-0.7292122E-06)
number of electron 674.0000009 magnetization 0.0050324
augmentation part 200.1914094 magnetization 0.0038245
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.111006 electrons x Angstroem
Tr[quadrupol] -14405.147750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -3.283495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70797E-03 rms(broyden)= 0.70740E-03
rms(prec ) = 0.84131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
14.5710 11.2088 3.6789 2.5088 2.5088 1.8338 1.8338 1.7951 1.5698 1.0970
1.0970 1.0997 1.0997 0.8973 0.8973 0.8385 0.5483 0.5483 0.5972 0.5415
0.5415 0.5417 0.0580 0.4737 0.4238 0.3754 0.3667 0.3437 0.1843 0.1743
0.1697 0.1678 0.1674 0.3183 0.3084 0.3029 0.2919 0.2687 0.2339 0.2384
0.2547 0.2547 0.2511 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36836074
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400004.15688758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17270781
PAW double counting = 61738.64193641 -60117.08924752
entropy T*S EENTRO = 0.00107202
eigenvalues EBANDS = -2534.28805757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86963804 eV
energy without entropy = -417.87071005 energy(sigma->0) = -417.86999538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5515
total energy-change (2. order) :-0.4351443E-03 (-0.5896891E-06)
number of electron 674.0000009 magnetization -0.0034779
augmentation part 200.1912272 magnetization -0.0041572
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112141 electrons x Angstroem
Tr[quadrupol] -14405.144358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -3.651656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61678E-03 rms(broyden)= 0.61610E-03
rms(prec ) = 0.76364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
11.1900 11.1900 4.0127 2.4325 2.1121 2.1121 1.5882 1.5038 1.1429 1.1429
0.9111 0.9111 0.9492 0.8039 0.8039 0.5488 0.5488 0.6437 0.6289 0.0473
0.5207 0.5207 0.4156 0.4007 0.3695 0.1730 0.1730 0.1665 0.1684 0.3391
0.3156 0.3033 0.2914 0.2854 0.2320 0.2694 0.2569 0.2399 0.2432 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00019296
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400004.47254954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17299876
PAW double counting = 61738.77013507 -60117.21777473
entropy T*S EENTRO = 0.00107099
eigenvalues EBANDS = -2533.60462435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87007318 eV
energy without entropy = -417.87114418 energy(sigma->0) = -417.87043018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5218
total energy-change (2. order) :-0.2496704E-03 (-0.2926370E-06)
number of electron 674.0000009 magnetization 0.0023428
augmentation part 200.1911806 magnetization 0.0033212
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.113058 electrons x Angstroem
Tr[quadrupol] -14405.124522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -4.356151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57472E-03 rms(broyden)= 0.57404E-03
rms(prec ) = 0.74430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
11.4531 11.4531 4.1116 2.5089 2.1419 2.1419 1.6049 1.5060 1.1540 1.1540
0.9095 0.9095 0.9865 0.8128 0.8128 0.5564 0.5564 0.0492 0.6669 0.6278
0.5222 0.5222 0.4802 0.3989 0.3989 0.3719 0.1730 0.1730 0.1666 0.1683
0.3348 0.3151 0.3035 0.2919 0.2315 0.2793 0.2692 0.2560 0.2502 0.2395
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29569135
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400004.75201600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17302027
PAW double counting = 61738.72546204 -60117.17319223
entropy T*S EENTRO = 0.00106539
eigenvalues EBANDS = -2532.62083132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87032285 eV
energy without entropy = -417.87138824 energy(sigma->0) = -417.87067798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4183
total energy-change (2. order) :-0.1512932E-03 (-0.1970978E-06)
number of electron 674.0000009 magnetization -0.0020638
augmentation part 200.1910495 magnetization -0.0024324
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113487 electrons x Angstroem
Tr[quadrupol] -14405.113223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -4.711279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44680E-03 rms(broyden)= 0.44593E-03
rms(prec ) = 0.58961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
11.7153 11.7153 4.4219 2.4405 2.4405 1.9308 1.6828 1.1611 1.1611 1.4565
1.4005 0.8909 0.8909 0.8606 0.8606 0.7164 0.5570 0.5570 0.6406 0.0479
0.5847 0.5235 0.5235 0.4050 0.4050 0.3727 0.1732 0.1732 0.1666 0.1676
0.3390 0.2119 0.3148 0.3037 0.2940 0.2846 0.2695 0.2352 0.2390 0.2457
0.2535 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94056116
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400004.90985343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17331928
PAW double counting = 61738.78235781 -60117.23012146
entropy T*S EENTRO = 0.00106889
eigenvalues EBANDS = -2532.10828404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87047415 eV
energy without entropy = -417.87154303 energy(sigma->0) = -417.87083044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3802
total energy-change (2. order) :-0.1041825E-03 (-0.1288529E-06)
number of electron 674.0000009 magnetization -0.0023209
augmentation part 200.1910950 magnetization -0.0018841
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.113903 electrons x Angstroem
Tr[quadrupol] -14405.104035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -5.068404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26871E-03 rms(broyden)= 0.26727E-03
rms(prec ) = 0.31764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
11.7181 11.7181 4.6697 2.4653 2.4653 1.8652 1.8652 1.1584 1.1584 1.4581
1.4581 0.9034 0.9034 0.9007 0.8173 0.7910 0.5562 0.5562 0.6312 0.6312
0.0437 0.5184 0.5184 0.4108 0.4013 0.3736 0.3721 0.1732 0.1732 0.1666
0.1676 0.1933 0.3257 0.3147 0.3025 0.2922 0.2761 0.2328 0.2687 0.2389
0.2449 0.2557 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58343318
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400005.05754120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17321659
PAW double counting = 61738.69238624 -60117.14017029
entropy T*S EENTRO = 0.00106804
eigenvalues EBANDS = -2531.60344855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87057833 eV
energy without entropy = -417.87164637 energy(sigma->0) = -417.87093434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.5599908E-04 (-0.7911909E-07)
number of electron 674.0000009 magnetization 0.0020320
augmentation part 200.1911062 magnetization 0.0025011
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.114133 electrons x Angstroem
Tr[quadrupol] -14405.109674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -5.078615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18093E-03 rms(broyden)= 0.17879E-03
rms(prec ) = 0.21323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
12.1197 12.1197 4.7920 2.5536 2.5536 1.9064 1.9064 1.5931 1.4339 1.0880
1.0880 1.1327 0.8625 0.8625 0.8329 0.8329 0.5775 0.5775 0.6586 0.6586
0.0337 0.5622 0.5302 0.5302 0.4010 0.4010 0.3722 0.3472 0.1734 0.1734
0.1668 0.1696 0.1696 0.3152 0.3134 0.3009 0.2922 0.2327 0.2391 0.2443
0.2507 0.2559 0.2744 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57322022
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400005.17097342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17325854
PAW double counting = 61738.64762105 -60117.09542400
entropy T*S EENTRO = 0.00107160
eigenvalues EBANDS = -2531.47988598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87063433 eV
energy without entropy = -417.87170593 energy(sigma->0) = -417.87099153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3068
total energy-change (2. order) :-0.2515410E-04 (-0.5235707E-07)
number of electron 674.0000009 magnetization -0.0004439
augmentation part 200.1910824 magnetization -0.0009365
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.114243 electrons x Angstroem
Tr[quadrupol] -14405.095732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -5.424382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14373E-03 rms(broyden)= 0.14105E-03
rms(prec ) = 0.15901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
10.6734 7.1256 4.3087 2.4391 2.4391 2.0278 1.8830 1.3286 1.3286 1.1981
1.1981 0.8256 0.8256 0.5833 0.5833 0.0303 0.7129 0.6398 0.6398 0.5219
0.5219 0.4560 0.4112 0.3919 0.1765 0.1670 0.1687 0.1711 0.3418 0.3302
0.3099 0.3064 0.2944 0.2332 0.2409 0.2450 0.2535 0.2604 0.2731 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22745330
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400005.24853195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17345506
PAW double counting = 61738.64073765 -60117.08841775
entropy T*S EENTRO = 0.00106944
eigenvalues EBANDS = -2531.05690287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87065948 eV
energy without entropy = -417.87172892 energy(sigma->0) = -417.87101596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2890
total energy-change (2. order) :-0.1103791E-04 (-0.2747504E-07)
number of electron 674.0000009 magnetization -0.0008577
augmentation part 200.1911059 magnetization -0.0007757
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.114414 electrons x Angstroem
Tr[quadrupol] -14405.081771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -5.773892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10323E-03 rms(broyden)= 0.99470E-04
rms(prec ) = 0.12861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
10.6741 7.1483 4.3892 2.5220 2.5220 2.0025 1.9768 1.4242 1.3352 1.3352
1.2034 0.5742 0.5742 0.8608 0.8218 0.0281 0.7464 0.6378 0.6378 0.5783
0.5783 0.4929 0.4145 0.3915 0.1765 0.1670 0.1687 0.1710 0.3596 0.3370
0.3303 0.3106 0.3049 0.2260 0.2893 0.2398 0.2449 0.2522 0.2600 0.2724
0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87794119
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400005.30471008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17342460
PAW double counting = 61738.60112997 -60117.04879662
entropy T*S EENTRO = 0.00106946
eigenvalues EBANDS = -2530.65120668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87067052 eV
energy without entropy = -417.87173998 energy(sigma->0) = -417.87102701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2477
total energy-change (2. order) :-0.9403739E-06 (-0.1184645E-07)
number of electron 674.0000009 magnetization -0.0008577
augmentation part 200.1911059 magnetization -0.0007757
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.114508 electrons x Angstroem
Tr[quadrupol] -14405.066052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -6.120252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.53158071
Ewald energy TEWEN = 350092.52984434
-Hartree energ DENC = -400005.33595327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17344155
PAW double counting = 61738.59815003 -60117.04590802
entropy T*S EENTRO = 0.00107006
eigenvalues EBANDS = -2530.27353017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87067146 eV
energy without entropy = -417.87174152 energy(sigma->0) = -417.87102815
--------------------------------------------------------------------------------------------------------
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 -73.8389 2 -73.8345 3 -73.8415 4 -73.8250 5 -73.8447
6 -73.8156 7 -73.8345 8 -73.8433 9 -73.8128 10 -73.8305
11 -73.8274 12 -73.8289 13 -73.8176 14 -73.8216 15 -73.8345
16 -73.8250 17 -74.3530 18 -74.3536 19 -74.3632 20 -74.3505
21 -74.3480 22 -74.3563 23 -74.3519 24 -74.3350 25 -74.3580
26 -74.3640 27 -74.3477 28 -74.3324 29 -74.3663 30 -74.3537
31 -74.3265 32 -74.3613 33 -74.3667 34 -74.3345 35 -74.3791
36 -74.3519 37 -74.3377 38 -74.3508 39 -74.3497 40 -74.3438
41 -74.3570 42 -74.3666 43 -74.3682 44 -74.3493 45 -74.3503
46 -74.3552 47 -74.3545 48 -74.3408 49 -73.9814 50 -73.8048
51 -74.0431 52 -73.8208 53 -73.8410 54 -73.8568 55 -73.8370
56 -73.8608 57 -73.8125 58 -73.8302 59 -73.8463 60 -73.8536
61 -73.8667 62 -73.8403 63 -73.8741 64 -73.8609 65 -40.7563
66 -40.6140 67 -39.9446 68 -40.3933 69 -77.3951 70 -76.9571
71 -76.4769 72 -76.5430 73 -94.7810
E-fermi : -0.1880 XC(G=0): -5.1738 alpha+bet : -5.3929
Fermi energy: -0.1880365862
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3613 1.00000
2 -21.8793 1.00000
3 -21.3295 1.00000
4 -20.9010 1.00000
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328 -0.1473 0.00644
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333 -0.1351 -0.03021
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335 -0.1155 -0.02976
336 -0.0841 -0.00614
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351 0.1215 -0.00000
352 0.1520 -0.00000
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384 2.4334 0.00000
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388 2.5725 0.00000
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399 4.3328 0.00000
400 4.3896 0.00000
401 4.4870 0.00000
402 4.4984 0.00000
403 4.5917 0.00000
404 4.7698 0.00000
405 5.1195 0.00000
406 5.2513 0.00000
407 5.2840 0.00000
408 5.3302 0.00000
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410 5.3873 0.00000
411 5.4272 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63045
E6 (eV) : -19.8895
E8 (eV) : -17.7409
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65222 1353.65222 1353.65222
Ewald 385794.79340385033.60063************ -277.64983 144.48752 161.27897
Hartree395995.34935395375.28936************ -142.96282 117.58694 171.92762
E(xc) -2990.14024 -2990.61627 -3010.04070 -0.51740 0.09493 -0.15072
Local ************************799908.27813 396.91623 -257.62375 -336.06956
n-local 306.48481 307.23460 240.52246 -0.48982 -0.65445 -0.30897
augment 3336.29393 3335.92655 3452.07693 0.79795 -0.40796 -0.07195
Kinetic 9847.72739 9850.61365 10181.15027 23.45621 -4.05781 3.58704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60715 -39.54362 -26.58081 0.00699 -0.01336 -0.03627
-------------------------------------------------------------------------------------
Total -67.85726 -67.32250 -2.17767 -0.44249 -0.58795 0.15617
in kB -35.15393 -34.87689 -1.12816 -0.22924 -0.30459 0.08090
external pressure = -23.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.593E+01 0.153E+02 -.757E+03 -.606E+01 -.152E+02 0.757E+03 0.132E+00 -.700E-01 0.123E+00 0.154E-02 0.560E-03 -.825E-02
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0.593E+01 -.628E+01 -.772E+03 -.589E+01 0.630E+01 0.772E+03 -.426E-01 -.139E-01 0.502E+00 0.145E-03 0.486E-03 -.820E-02
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-.611E+01 -.143E+02 -.729E+03 0.612E+01 0.143E+02 0.729E+03 -.125E-01 -.220E-01 0.334E+00 0.810E-03 0.121E-02 -.936E-02
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-.594E+01 -.102E+02 -.772E+03 0.592E+01 0.102E+02 0.771E+03 0.120E-01 -.310E-01 0.483E+00 -.129E-03 -.137E-02 -.927E-02
0.110E+01 0.110E+01 -.784E+03 -.112E+01 -.105E+01 0.784E+03 0.210E-01 -.350E-01 0.444E+00 -.943E-03 -.212E-02 -.815E-02
0.142E+01 -.153E+02 -.756E+03 -.148E+01 0.154E+02 0.756E+03 0.625E-01 -.566E-01 0.562E+00 0.593E-04 -.330E-03 -.874E-02
-.348E+01 0.518E+01 -.781E+03 0.350E+01 -.518E+01 0.781E+03 -.150E-01 0.423E-02 0.389E+00 -.601E-03 -.118E-02 -.792E-02
-.206E+02 0.290E+02 -.238E+04 0.207E+02 -.293E+02 0.238E+04 -.117E+00 0.278E+00 0.232E+01 0.574E-03 0.405E-03 -.312E-02
0.129E+02 0.751E+02 -.258E+04 -.129E+02 -.755E+02 0.258E+04 -.566E-01 0.345E+00 0.991E+00 0.872E-03 -.718E-03 -.233E-02
0.641E+02 0.406E+02 -.248E+04 -.646E+02 -.410E+02 0.247E+04 0.503E+00 0.405E+00 0.235E+01 0.565E-03 0.803E-03 -.181E-02
-.281E+02 0.620E+02 -.259E+04 0.282E+02 -.620E+02 0.259E+04 -.348E-01 0.787E-01 0.602E+00 0.193E-03 -.657E-03 -.293E-02
0.124E+02 -.857E+02 -.250E+04 -.123E+02 0.862E+02 0.250E+04 -.120E+00 -.519E+00 0.840E+00 0.170E-03 0.808E-03 -.333E-02
0.526E+01 -.214E+02 -.262E+04 -.528E+01 0.214E+02 0.262E+04 0.220E-01 -.237E-01 0.884E+00 -.244E-03 -.153E-03 -.329E-02
0.450E+02 -.470E+02 -.258E+04 -.452E+02 0.473E+02 0.258E+04 0.154E+00 -.264E+00 0.739E+00 0.396E-04 0.131E-02 -.283E-02
0.318E+01 0.964E+01 -.263E+04 -.319E+01 -.967E+01 0.263E+04 0.563E-04 0.393E-01 0.946E+00 0.411E-03 -.314E-03 -.309E-02
0.266E+02 0.366E+02 -.263E+04 -.267E+02 -.369E+02 0.263E+04 0.977E-01 0.250E+00 0.108E+01 -.136E-03 -.942E-03 -.177E-02
0.279E+02 0.964E+01 -.261E+04 -.282E+02 -.966E+01 0.261E+04 0.260E+00 0.188E-01 0.106E+01 -.592E-03 0.700E-03 -.199E-02
-.117E+02 0.197E+02 -.263E+04 0.117E+02 -.197E+02 0.263E+04 0.375E-02 0.130E-01 0.926E+00 -.937E-03 -.876E-03 -.244E-02
-.626E+02 0.129E+02 -.256E+04 0.628E+02 -.128E+02 0.256E+04 -.183E+00 0.580E-02 0.653E+00 -.557E-03 0.297E-03 -.294E-02
-.653E+01 -.313E+01 -.263E+04 0.654E+01 0.313E+01 0.263E+04 -.223E-01 -.268E-03 0.953E+00 0.277E-03 -.928E-03 -.290E-02
-.438E+02 -.680E+02 -.255E+04 0.439E+02 0.681E+02 0.255E+04 -.106E+00 -.138E-01 0.320E+00 0.143E-04 0.253E-03 -.351E-02
-.166E+01 -.349E+02 -.262E+04 0.171E+01 0.349E+02 0.262E+04 -.567E-01 -.136E-01 0.926E+00 -.446E-03 -.789E-03 -.307E-02
-.155E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.183E-01 0.251E-03 0.950E+00 -.228E-03 0.776E-03 -.311E-02
-.591E+02 0.767E+02 -.284E+03 0.639E+02 -.827E+02 0.282E+03 -.496E+01 0.612E+01 0.141E+01 0.294E-04 -.470E-04 0.149E-03
-.482E+02 -.759E+02 -.276E+03 0.519E+02 0.822E+02 0.273E+03 -.373E+01 -.651E+01 0.221E+01 0.202E-04 0.416E-04 0.126E-03
-.450E+02 0.814E+01 -.311E+03 0.524E+02 -.887E+01 0.312E+03 -.761E+01 0.661E+00 -.813E+00 0.145E-04 0.106E-04 0.196E-03
0.345E+02 -.881E+02 -.314E+03 -.364E+02 0.959E+02 0.314E+03 0.184E+01 -.789E+01 -.246E+00 -.409E-04 0.971E-04 0.221E-03
-.377E+00 0.349E+02 -.175E+04 -.365E+02 -.366E+02 0.177E+04 0.370E+02 0.170E+01 -.163E+02 0.923E-04 0.197E-04 0.766E-03
0.146E+03 0.439E+02 -.187E+04 -.174E+03 -.778E+02 0.188E+04 0.277E+02 0.338E+02 -.353E+01 -.160E-03 0.161E-03 0.139E-02
-.309E+03 0.330E+02 -.144E+04 0.357E+03 -.337E+02 0.143E+04 -.489E+02 0.590E+00 0.804E+01 0.684E-03 -.859E-04 0.208E-02
0.151E+03 -.248E+03 -.145E+04 -.177E+03 0.291E+03 0.146E+04 0.258E+02 -.430E+02 -.216E+01 -.306E-03 0.633E-03 0.218E-02
0.893E+02 0.211E+03 -.150E+04 -.928E+02 -.217E+03 0.150E+04 0.386E+01 0.629E+01 -.198E+01 0.221E-04 -.200E-03 0.217E-02
-----------------------------------------------------------------------------------------------
-.311E+02 0.769E+01 0.143E+02 0.242E-12 0.284E-13 -.186E-10 0.311E+02 -.769E+01 -.139E+02 0.337E-03 0.596E-03 -.335E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04829 6.38587 29.04716 0.001918 -0.001148 0.018747
9.66366 8.78397 29.04465 0.000266 0.000096 0.020406
8.27889 6.38632 29.04419 0.000981 -0.000125 0.011451
6.89157 8.78693 29.03872 0.000916 -0.000075 0.015870
12.43562 3.98395 0.00472 0.004113 -0.000158 0.026984
11.04937 1.58551 29.04606 0.003922 0.000476 0.017043
9.66453 3.98332 29.04251 0.002053 -0.001969 0.014453
2.73513 1.58598 0.00692 0.001661 -0.000222 0.024360
15.20530 8.78763 29.03922 0.001909 -0.004758 0.018352
13.81901 6.38537 29.04924 0.002591 -0.002078 0.026614
12.43468 8.78478 29.04257 0.001648 -0.000415 0.021608
5.50508 6.38610 29.04348 0.000012 -0.002256 0.021405
8.27898 1.58233 29.04442 -0.001207 0.001115 0.015494
6.89170 3.98296 29.04395 -0.001239 0.000109 0.021885
5.50511 1.58245 0.00229 0.000457 -0.001259 0.022380
4.11822 3.98306 0.00362 0.000858 0.001527 0.021154
12.43560 7.18188 2.29372 0.005899 0.003824 -0.044932
11.05298 4.78412 2.29391 0.005707 -0.002050 -0.046439
9.66579 7.18356 2.29556 0.001741 0.003435 -0.050258
13.82707 4.78106 2.31202 -0.010869 0.007339 -0.054770
11.04886 9.58321 2.29495 0.004790 0.006021 -0.044716
4.12301 2.38885 2.31800 -0.002320 -0.009411 -0.056261
8.28253 9.58668 2.29152 -0.002756 0.006510 -0.045838
12.45016 2.39012 2.31103 -0.004979 0.000850 -0.044221
8.28030 4.78292 2.28298 -0.003804 -0.000236 -0.044743
6.89433 7.18638 2.28297 -0.001490 0.000227 -0.042703
5.50482 4.78254 2.29426 0.015899 0.009184 -0.058277
15.20713 7.18095 2.28638 0.001699 0.010516 -0.051632
9.66860 2.38352 2.29208 0.000760 0.011851 -0.041263
13.82209 9.58697 2.29055 -0.003796 -0.002227 -0.044495
6.88707 2.38516 2.29317 0.008260 0.003159 -0.050783
16.59656 9.59117 2.28480 0.008062 -0.001173 -0.046389
5.49668 3.18639 4.56288 0.002675 0.002944 0.024629
4.12278 5.58338 4.55826 0.002600 0.009532 0.045972
2.75300 3.19163 4.60228 -0.008040 0.002974 0.037646
12.43468 5.58074 4.55619 -0.000924 0.007831 0.025121
6.89419 0.78464 4.54955 0.003719 0.005608 0.016613
11.05393 7.98286 4.54963 0.002921 0.007062 0.019870
4.11992 0.77870 4.55951 -0.002541 0.002318 0.023186
13.82631 7.98837 4.53954 -0.001251 0.006305 0.017860
9.66789 5.57722 4.54648 -0.007056 0.007890 0.024100
8.28292 3.17604 4.53308 0.007639 0.001852 -0.006250
6.89935 5.59012 4.52856 0.000847 0.016310 0.008436
11.05936 3.17800 4.54959 -0.004849 0.008648 0.022196
8.27855 7.98841 4.54151 -0.002161 -0.003962 0.026208
1.35369 0.78862 4.55125 -0.003221 0.004661 0.017793
5.50610 7.99590 4.52684 0.003035 0.000825 0.018400
9.66908 0.78531 4.54974 -0.002321 0.006691 0.017211
6.89451 3.98046 6.77616 -0.011633 0.004289 -0.000521
5.50595 1.56375 6.85105 0.000759 0.001844 -0.012514
4.09549 3.99107 6.91665 0.001518 0.004013 -0.013830
8.28091 1.57604 6.85550 -0.003250 0.003143 -0.004226
5.51743 6.41224 6.80957 -0.009315 0.005659 -0.001051
15.20892 8.78841 6.84615 -0.004045 0.007764 -0.008522
13.80708 6.40378 6.83825 0.001224 0.004659 -0.006632
12.43640 8.78255 6.85054 -0.001686 0.012383 -0.009016
2.72857 1.56527 6.86855 -0.009026 0.001480 -0.011867
12.41476 3.98321 6.86498 -0.012809 0.007098 -0.010498
11.04918 1.57900 6.85614 -0.005658 0.011733 -0.010966
9.67045 3.98034 6.84472 0.007376 0.012756 -0.003860
9.66545 8.77790 6.85335 -0.006315 0.000925 -0.011546
8.28964 6.38828 6.84489 -0.001626 0.014084 -0.003693
6.89617 8.78397 6.84331 -0.003679 0.002246 -0.010475
11.04724 6.38344 6.85465 -0.010816 0.005668 -0.012813
7.72930 3.49756 9.23066 -0.114790 0.101973 -0.037060
7.59566 5.05122 9.12686 -0.065014 -0.134244 0.039579
5.30169 4.35360 9.32787 -0.167318 -0.068137 -0.013820
4.11560 5.37131 9.25261 -0.059143 -0.114929 -0.022697
7.10381 4.23880 9.41139 0.155880 -0.053562 0.025525
4.31199 4.40895 9.22472 0.185861 -0.041467 -0.033907
8.73772 4.31402 11.77786 -0.044716 -0.037720 0.197168
6.59899 5.54999 12.06690 -0.164741 0.235631 0.084511
7.30565 4.29128 12.01679 0.308223 -0.111452 0.003258
-----------------------------------------------------------------------------------
total drift: 0.000189 0.000521 -0.001851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5011198082 eV
energy without entropy= -455.5021898654 energy(sigma->0) = -455.50147649
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.790
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.213 7.202 7.790
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.203 7.790
15 0.375 0.214 7.202 7.790
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.197 7.836
19 0.366 0.273 7.196 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.196 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.272 7.200 7.836
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.837
32 0.365 0.273 7.196 7.833
33 0.366 0.276 7.195 7.837
34 0.365 0.273 7.199 7.837
35 0.366 0.274 7.191 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.273 7.199 7.838
45 0.366 0.272 7.199 7.837
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.838
49 0.371 0.227 7.211 7.809
50 0.374 0.212 7.211 7.797
51 0.352 0.227 7.182 7.761
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.800
61 0.376 0.216 7.199 7.792
62 0.379 0.218 7.208 7.804
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.149 0.621 0.346 2.116
66 1.143 0.621 0.342 2.106
67 1.141 0.663 0.337 2.142
68 1.164 0.621 0.346 2.132
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.624 0.000 0.779
73 0.521 0.697 0.112 1.330
--------------------------------------------------
tot 29.40 21.37 462.31 513.08
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): 6410.930
User time (sec): 4966.238
System time (sec): 1444.692
Elapsed time (sec): 6414.359
Maximum memory used (kb): 215808.
Average memory used (kb): N/A
Minor page faults: 184969
Major page faults: 0
Voluntary context switches: 3687