iterations/neb1_max1_image05_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 02:15:48
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- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 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 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 26 2.80 32 2.80
23 2.80
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.80
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 2.79
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 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 2.80
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 2.79
20 2.81
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
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 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 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 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 39 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 5 2.80 35 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
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 32 2.77 25 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 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 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 27 2.77 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78
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 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.81
38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 35 2.77 37 2.77 21 2.77
33 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 2.77 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 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 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 2.76 44 2.76 39 2.77 47 2.77 45 2.77 23 2.77 48 2.77 32 2.78
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 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.77 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 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 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
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 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.77 60 2.78 49 2.79 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 2.82
64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.514 0.365 0.318- 69 0.98 66 1.56 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.40 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.40 51 2.72
68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72
69 0.419 0.442 0.324- 65 0.98 66 0.99
70 0.159 0.460 0.318- 68 0.98 67 0.99
71 0.564 0.448 0.405-
72 0.305 0.578 0.415-
73 0.435 0.447 0.413-
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)
0.663975970 0.665107750 0.999904030
0.414200100 0.914888130 0.999797690
0.414179210 0.665164030 0.999845920
0.164027420 0.915189110 0.999640070
0.914189370 0.414961480 0.000228150
0.914079170 0.165167330 0.999882060
0.664277450 0.414908430 0.999768390
0.164129540 0.165208530 0.000308060
0.913862460 0.915219270 0.999640910
0.913940850 0.665017100 0.999971550
0.664101300 0.914962620 0.999754390
0.163969430 0.665129250 0.999798380
0.664312470 0.164821830 0.999831950
0.414185720 0.414841080 0.999790570
0.414101610 0.164859360 0.000157420
0.164024890 0.414857300 0.000223530
0.747660900 0.748012700 0.078838280
0.747819360 0.498223040 0.078880500
0.497765920 0.748134780 0.078932920
0.998089330 0.497987480 0.079418170
0.497589550 0.998077560 0.078884990
0.247598010 0.248697500 0.079661570
0.247831740 0.998422200 0.078779690
0.998454150 0.248847600 0.079414420
0.497798420 0.498056370 0.078527700
0.247598270 0.748431160 0.078510640
0.247587300 0.498107860 0.078845140
0.997637650 0.747973120 0.078591780
0.747915720 0.248271480 0.078818430
0.747458430 0.998432930 0.078773960
0.497081600 0.248369010 0.078844930
0.997519160 0.998883520 0.078568410
0.329965990 0.331870750 0.157144130
0.081167940 0.581426520 0.156934050
0.082130310 0.332308240 0.158397070
0.830988270 0.581189080 0.156818960
0.580995650 0.081633650 0.156621490
0.581364960 0.831310970 0.156621430
0.331120200 0.081017280 0.156937470
0.831122370 0.831939700 0.156256980
0.581628480 0.580762360 0.156549370
0.581832770 0.330635610 0.156033840
0.331251630 0.582208070 0.155867610
0.832161920 0.330881490 0.156603070
0.330728820 0.831938880 0.156350180
0.081118940 0.082108940 0.156675680
0.080271830 0.832793530 0.155819480
0.831287880 0.081729410 0.156634260
0.414612350 0.414520530 0.233374730
0.415304980 0.162682280 0.235841830
0.161449650 0.415694530 0.238087240
0.665043500 0.163873810 0.236000070
0.163768220 0.667844720 0.234346440
0.914249320 0.915212040 0.235697750
0.911946570 0.666907150 0.235377340
0.664449810 0.914567950 0.235833690
0.164715190 0.162985230 0.236451280
0.912458990 0.414773530 0.236339060
0.914585530 0.164327010 0.236038260
0.665388320 0.414352950 0.235577610
0.414780310 0.914161050 0.235952630
0.415179900 0.665508920 0.235557780
0.164673210 0.914846050 0.235602140
0.664176710 0.664707290 0.235998030
0.514428870 0.364959440 0.318090170
0.422076630 0.526028600 0.314148080
0.251288470 0.453769040 0.320978960
0.091204490 0.560283410 0.318553130
0.419294390 0.441753480 0.323805830
0.159161230 0.459947150 0.317876340
0.563819540 0.448417160 0.404576640
0.304774760 0.578257370 0.415247380
0.435232840 0.446953300 0.413329290
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)
0.66397597 0.66510775 0.99990403
0.41420010 0.91488813 0.99979769
0.41417921 0.66516403 0.99984592
0.16402742 0.91518911 0.99964007
0.91418937 0.41496148 0.00022815
0.91407917 0.16516733 0.99988206
0.66427745 0.41490843 0.99976839
0.16412954 0.16520853 0.00030806
0.91386246 0.91521927 0.99964091
0.91394085 0.66501710 0.99997155
0.66410130 0.91496262 0.99975439
0.16396943 0.66512925 0.99979838
0.66431247 0.16482183 0.99983195
0.41418572 0.41484108 0.99979057
0.41410161 0.16485936 0.00015742
0.16402489 0.41485730 0.00022353
0.74766090 0.74801270 0.07883828
0.74781936 0.49822304 0.07888050
0.49776592 0.74813478 0.07893292
0.99808933 0.49798748 0.07941817
0.49758955 0.99807756 0.07888499
0.24759801 0.24869750 0.07966157
0.24783174 0.99842220 0.07877969
0.99845415 0.24884760 0.07941442
0.49779842 0.49805637 0.07852770
0.24759827 0.74843116 0.07851064
0.24758730 0.49810786 0.07884514
0.99763765 0.74797312 0.07859178
0.74791572 0.24827148 0.07881843
0.74745843 0.99843293 0.07877396
0.49708160 0.24836901 0.07884493
0.99751916 0.99888352 0.07856841
0.32996599 0.33187075 0.15714413
0.08116794 0.58142652 0.15693405
0.08213031 0.33230824 0.15839707
0.83098827 0.58118908 0.15681896
0.58099565 0.08163365 0.15662149
0.58136496 0.83131097 0.15662143
0.33112020 0.08101728 0.15693747
0.83112237 0.83193970 0.15625698
0.58162848 0.58076236 0.15654937
0.58183277 0.33063561 0.15603384
0.33125163 0.58220807 0.15586761
0.83216192 0.33088149 0.15660307
0.33072882 0.83193888 0.15635018
0.08111894 0.08210894 0.15667568
0.08027183 0.83279353 0.15581948
0.83128788 0.08172941 0.15663426
0.41461235 0.41452053 0.23337473
0.41530498 0.16268228 0.23584183
0.16144965 0.41569453 0.23808724
0.66504350 0.16387381 0.23600007
0.16376822 0.66784472 0.23434644
0.91424932 0.91521204 0.23569775
0.91194657 0.66690715 0.23537734
0.66444981 0.91456795 0.23583369
0.16471519 0.16298523 0.23645128
0.91245899 0.41477353 0.23633906
0.91458553 0.16432701 0.23603826
0.66538832 0.41435295 0.23557761
0.41478031 0.91416105 0.23595263
0.41517990 0.66550892 0.23555778
0.16467321 0.91484605 0.23560214
0.66417671 0.66470729 0.23599803
0.51442887 0.36495944 0.31809017
0.42207663 0.52602860 0.31414808
0.25128847 0.45376904 0.32097896
0.09120449 0.56028341 0.31855313
0.41929439 0.44175348 0.32380583
0.15916123 0.45994715 0.31787634
0.56381954 0.44841716 0.40457664
0.30477476 0.57825737 0.41524738
0.43523284 0.44695330 0.41332929
position of ions in cartesian coordinates (Angst):
11.04842637 6.38605657 29.04962245
9.66383134 8.78433209 29.04653302
8.27926673 6.38659695 29.04793421
6.89186040 8.78722196 29.04195378
12.43584396 3.98426794 0.00662831
11.04990087 1.58586021 29.04898417
9.66480149 3.98375858 29.04568178
2.73551293 1.58625579 0.00894989
15.20537347 8.78751155 29.04197818
13.81925941 6.38518619 29.05158407
12.43487381 8.78504731 29.04527505
5.50502320 6.38626300 29.04655306
8.27884726 1.58254287 29.04752835
6.89168622 3.98311192 29.04632616
5.50499259 1.58290322 0.00457343
4.11826810 3.98326765 0.00649409
12.43581222 7.18207150 2.29044208
11.05287262 4.78370688 2.29166868
9.66592839 7.18324366 2.29319160
13.82628486 4.78144514 2.30728928
11.04951823 9.58307847 2.29179912
4.12373640 2.38787821 2.31436064
8.28238894 9.58638755 2.28873990
12.44923518 2.38931940 2.30718034
8.27999161 4.78210659 2.28141898
6.89398771 7.18608936 2.28092335
5.50621145 4.78260097 2.29064138
15.20705997 7.18169147 2.28328066
9.66834705 2.38378776 2.28986539
13.82175942 9.58649057 2.28857343
6.88791497 2.38472420 2.29063528
16.59665547 9.59081693 2.28260171
5.49800866 3.18646924 4.56541579
4.12300951 5.58258816 4.55931246
2.75270454 3.19066981 4.60181672
12.43487606 5.58030837 4.55596882
6.89397253 0.78380850 4.55023184
11.05386559 7.98186291 4.55023009
4.12021167 0.77789040 4.55941182
13.82638628 7.98789969 4.53964194
9.66788358 5.57621120 4.54813658
8.28358345 3.17460999 4.53315919
6.89999478 5.59009224 4.52832981
11.06032065 3.17697082 4.54969669
8.27856863 7.98789181 4.54234963
1.35452433 0.78837201 4.55180619
5.50651481 7.99609777 4.52693151
9.66946822 0.78472794 4.55060284
6.89463927 3.98003414 6.78009848
5.50626570 1.56199991 6.85177368
4.09435781 3.99130635 6.91700826
8.28169681 1.57344043 6.85637094
5.51784548 6.41233569 6.80832900
15.20962247 8.78744213 6.84758781
13.80762643 6.40333358 6.83827913
12.43654987 8.78125787 6.85153720
2.72968122 1.56490869 6.86947968
12.41561752 3.98246333 6.86621941
11.05085656 1.57779184 6.85748045
9.67403832 3.97842512 6.84409746
9.66623354 8.77735101 6.85499269
8.29227316 6.38990842 6.84352135
6.89711847 8.78392806 6.84481011
11.04843203 6.38221154 6.85631167
7.72655560 3.50417151 9.24128623
7.59553437 5.05068299 9.12675901
5.30145593 4.35688016 9.32521254
4.11707796 5.37958181 9.25473633
7.09751306 4.24151232 9.40733993
4.31429851 4.41619951 9.23507395
8.73678868 4.30549389 11.75392667
6.58454787 5.55215945 12.06393739
7.30304600 4.29143858 12.00821225
--------------------------------------------------------------------------------------------------------
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) : 0.4215870E+04 (-0.2538035E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.626115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010633 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158412
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400647.31801780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28412647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00237721
eigenvalues EBANDS = 2462.53259411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.87019798 eV
energy without entropy = 4215.87257520 energy(sigma->0) = 4215.87099039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4322291E+04 (-0.3928641E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.626115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010633 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158412
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400647.31801780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28412647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00142682
eigenvalues EBANDS = -1859.75941808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.42086381 eV
energy without entropy = -106.41943699 energy(sigma->0) = -106.42038820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3210301E+03 (-0.3001376E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.626115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010633 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158412
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400647.31801780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28412647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01203250
eigenvalues EBANDS = -2180.80298613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45097254 eV
energy without entropy = -427.46300505 energy(sigma->0) = -427.45498338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8458872E+01 (-0.8363141E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.626115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010633 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158412
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400647.31801780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28412647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01294954
eigenvalues EBANDS = -2189.26277544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.90984481 eV
energy without entropy = -435.92279435 energy(sigma->0) = -435.91416133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2745042E+00 (-0.2738048E+00)
number of electron 674.0000008 magnetization 69.8745274
augmentation part 188.3480711 magnetization 53.6297321
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14402.626115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99326E+01 rms(broyden)= 0.99321E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158412
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400647.31801780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28412647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01296603
eigenvalues EBANDS = -2189.53729608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.18434896 eV
energy without entropy = -436.19731500 energy(sigma->0) = -436.18867097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4700631E+02 (-0.1097889E+02)
number of electron 674.0000009 magnetization 67.0837943
augmentation part 199.4471189 magnetization 50.8975357
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.828930 electrons x Angstroem
Tr[quadrupol] -14389.753970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020102 eV
added-field ion interaction 39.357271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72032E+01 rms(broyden)= 0.72025E+01
rms(prec ) = 0.77121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.98938514
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -399787.53400682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77763339
PAW double counting = 52059.20660368 -50351.05754092
entropy T*S EENTRO = 0.02154850
eigenvalues EBANDS = -2956.46203124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.17804368 eV
energy without entropy = -389.19959218 energy(sigma->0) = -389.18522651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.4020033E+03 (-0.4216388E+02)
number of electron 674.0000008 magnetization 65.5317108
augmentation part 181.5156850 magnetization 47.0975808
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -6.440084 electrons x Angstroem
Tr[quadrupol] -14392.236011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.213365 eV
added-field ion interaction -440.276602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14788E+02 rms(broyden)= 0.14788E+02
rms(prec ) = 0.19886E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
1.0683 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 912.16224878
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400657.49378002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.76728260
PAW double counting = 55968.15782208 -54292.98467839
entropy T*S EENTRO = -0.01121567
eigenvalues EBANDS = -1967.65940941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.18136543 eV
energy without entropy = -791.17014976 energy(sigma->0) = -791.17762687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10049
total energy-change (2. order) : 0.2954339E+03 (-0.1143998E+02)
number of electron 674.0000008 magnetization 62.7148277
augmentation part 196.0542875 magnetization 50.3656797
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.520299 electrons x Angstroem
Tr[quadrupol] -14406.206072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.185829 eV
added-field ion interaction 134.702063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90634E+01 rms(broyden)= 0.90631E+01
rms(prec ) = 0.10257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.4010 0.3310 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1488.16845140
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400359.70791680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.70109446
PAW double counting = 57883.93320791 -56233.03832576
entropy T*S EENTRO = -0.02359012
eigenvalues EBANDS = -2521.66079667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.74751098 eV
energy without entropy = -495.72392086 energy(sigma->0) = -495.73964761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.8353588E+02 (-0.6688213E+01)
number of electron 674.0000009 magnetization 60.2195896
augmentation part 200.5567307 magnetization 49.0691179
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.137387 electrons x Angstroem
Tr[quadrupol] -14381.034205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction -7.752818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55481E+01 rms(broyden)= 0.55478E+01
rms(prec ) = 0.73252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
1.7041 0.6303 0.3799 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89884610
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -399734.29144030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.93228893
PAW double counting = 60608.70056102 -58987.38962506
entropy T*S EENTRO = -0.01425606
eigenvalues EBANDS = -2895.92837286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21163363 eV
energy without entropy = -412.19737757 energy(sigma->0) = -412.20688161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.2026406E+02 (-0.4113702E+01)
number of electron 674.0000009 magnetization 58.5629955
augmentation part 200.1083991 magnetization 43.6416342
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.212141 electrons x Angstroem
Tr[quadrupol] -14406.305756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143164 eV
added-field ion interaction -98.431304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43153E+01 rms(broyden)= 0.43150E+01
rms(prec ) = 0.61186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
1.8432 0.6346 0.4312 0.3961 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.07774831
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400342.27850802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19476581
PAW double counting = 61139.89631628 -59512.04675807
entropy T*S EENTRO = -0.01129667
eigenvalues EBANDS = -2185.66020640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.94757417 eV
energy without entropy = -391.93627750 energy(sigma->0) = -391.94380861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) : 0.5368611E+01 (-0.2292529E+01)
number of electron 674.0000009 magnetization 56.8495374
augmentation part 199.4911638 magnetization 40.7856523
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.654630 electrons x Angstroem
Tr[quadrupol] -14419.983523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012537 eV
added-field ion interaction -23.268863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44110E+01 rms(broyden)= 0.44107E+01
rms(prec ) = 0.55727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.1237 0.7164 0.4191 0.4191 0.1252 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.37081630
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400576.22088865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.49591978
PAW double counting = 61609.36196786 -59983.04758306
entropy T*S EENTRO = -0.00852058
eigenvalues EBANDS = -2021.41103929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.57896304 eV
energy without entropy = -386.57044247 energy(sigma->0) = -386.57612285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.1054280E+02 (-0.7702475E+00)
number of electron 674.0000009 magnetization 55.8317759
augmentation part 200.5289521 magnetization 39.7646835
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.137964 electrons x Angstroem
Tr[quadrupol] -14411.257977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 5.315552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28427E+01 rms(broyden)= 0.28417E+01
rms(prec ) = 0.35979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.0620 0.5997 0.5997 0.4122 0.4122 0.1246 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96721220
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400371.67252745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68657359
PAW double counting = 62327.42394100 -60710.03835961
entropy T*S EENTRO = 0.01042960
eigenvalues EBANDS = -2233.29380050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.03616657 eV
energy without entropy = -376.04659616 energy(sigma->0) = -376.03964310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.4941104E+00 (-0.3202711E+00)
number of electron 674.0000009 magnetization 55.1852993
augmentation part 200.8890417 magnetization 39.1685284
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.394063 electrons x Angstroem
Tr[quadrupol] -14405.741906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004543 eV
added-field ion interaction 11.655520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23386E+01 rms(broyden)= 0.23386E+01
rms(prec ) = 0.30064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6028
2.0777 0.5309 0.5309 0.5676 0.3801 0.3801 0.1247 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.30319331
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400252.36232535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51792052
PAW double counting = 62144.14338640 -60525.50783756
entropy T*S EENTRO = -0.00144496
eigenvalues EBANDS = -2358.51531314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54205618 eV
energy without entropy = -375.54061122 energy(sigma->0) = -375.54157452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.1045703E+01 (-0.1328656E+00)
number of electron 674.0000009 magnetization 53.7429548
augmentation part 200.9463331 magnetization 38.0366175
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.429669 electrons x Angstroem
Tr[quadrupol] -14402.439281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005401 eV
added-field ion interaction 12.708664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15344E+01 rms(broyden)= 0.15343E+01
rms(prec ) = 0.18180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.1239 0.7672 0.7672 0.6098 0.4103 0.4103 0.1247 0.2479 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35547945
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400187.46204000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84263140
PAW double counting = 62152.41440989 -60533.91046591
entropy T*S EENTRO = -0.01360759
eigenvalues EBANDS = -2421.60312534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49635350 eV
energy without entropy = -374.48274591 energy(sigma->0) = -374.49181764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.3406134E+01 (-0.1226259E+00)
number of electron 674.0000009 magnetization 51.6895342
augmentation part 201.0987399 magnetization 35.9038250
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.539816 electrons x Angstroem
Tr[quadrupol] -14396.841830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008525 eV
added-field ion interaction 17.577162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12548E+01 rms(broyden)= 0.12547E+01
rms(prec ) = 0.13967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
2.0853 0.9252 0.9252 0.5395 0.5395 0.3678 0.3678 0.1247 0.2322 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.22085343
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400078.13444209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54363981
PAW double counting = 62244.11966139 -60626.63325687
entropy T*S EENTRO = -0.00925691
eigenvalues EBANDS = -2534.89005038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.90248703 eV
energy without entropy = -377.89323012 energy(sigma->0) = -377.89940139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.5546509E+01 (-0.1263511E+00)
number of electron 674.0000009 magnetization 48.8666638
augmentation part 200.9664114 magnetization 33.6291684
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.706187 electrons x Angstroem
Tr[quadrupol] -14395.626251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014590 eV
added-field ion interaction 41.957487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13415E+01 rms(broyden)= 0.13415E+01
rms(prec ) = 0.16038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.8237 1.1826 1.1826 0.6779 0.6779 0.3769 0.3769 0.1247 0.3355 0.2511
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.59511381
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400056.06532989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30601697
PAW double counting = 62209.68771847 -60590.66900665
entropy T*S EENTRO = -0.01344292
eigenvalues EBANDS = -2585.17043007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44899568 eV
energy without entropy = -383.43555276 energy(sigma->0) = -383.44451471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.5136860E+01 (-0.1971124E+00)
number of electron 674.0000009 magnetization 46.7597763
augmentation part 200.5191619 magnetization 31.9657704
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.761014 electrons x Angstroem
Tr[quadrupol] -14396.956724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016943 eV
added-field ion interaction 54.297347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94186E+00 rms(broyden)= 0.94183E+00
rms(prec ) = 0.10345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
1.8297 1.8297 0.9282 0.6882 0.6882 0.5533 0.3657 0.3657 0.1247 0.2538
0.2238 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.93262081
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400093.15744460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.00716705
PAW double counting = 62088.53821284 -60466.33489089
entropy T*S EENTRO = -0.00412077
eigenvalues EBANDS = -2565.44776514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.58585610 eV
energy without entropy = -388.58173533 energy(sigma->0) = -388.58448251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.3111094E+01 (-0.7142383E-01)
number of electron 674.0000009 magnetization 44.5947849
augmentation part 200.4129372 magnetization 30.1750727
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.839011 electrons x Angstroem
Tr[quadrupol] -14397.142469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020594 eV
added-field ion interaction 64.868917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64005E+00 rms(broyden)= 0.64003E+00
rms(prec ) = 0.67333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
1.9385 1.9385 0.9300 0.6658 0.6658 0.6406 0.3879 0.3879 0.4038 0.1247
0.2458 0.2364 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.50053943
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400094.93350766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.70795516
PAW double counting = 62073.24596568 -60450.41369214
entropy T*S EENTRO = -0.01096821
eigenvalues EBANDS = -2575.67360719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.69695032 eV
energy without entropy = -391.68598212 energy(sigma->0) = -391.69329426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.2895219E+01 (-0.5167770E-01)
number of electron 674.0000009 magnetization 41.1212902
augmentation part 200.4466014 magnetization 27.3991370
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.905627 electrons x Angstroem
Tr[quadrupol] -14396.233048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023994 eV
added-field ion interaction 70.019404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64739E+00 rms(broyden)= 0.64738E+00
rms(prec ) = 0.71784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.1448 2.1448 0.9010 0.9010 0.7079 0.7079 0.6498 0.3820 0.3820 0.1247
0.3137 0.2479 0.2290 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.64762653
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400073.09732204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.60180896
PAW double counting = 62093.55681886 -60471.20976171
entropy T*S EENTRO = -0.01392798
eigenvalues EBANDS = -2602.95777696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.59216973 eV
energy without entropy = -394.57824175 energy(sigma->0) = -394.58752707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.3587928E+01 (-0.1174951E+00)
number of electron 674.0000009 magnetization 37.9908279
augmentation part 200.4865691 magnetization 25.5091979
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.950945 electrons x Angstroem
Tr[quadrupol] -14395.213298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026456 eV
added-field ion interaction 67.848668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72699E+00 rms(broyden)= 0.72698E+00
rms(prec ) = 0.84031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
2.3171 2.3171 1.0690 1.0690 0.6968 0.6968 0.5933 0.3767 0.3767 0.3873
0.1247 0.3066 0.2442 0.2252 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.47442914
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400054.98648699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.22959666
PAW double counting = 62072.01686530 -60449.96541275
entropy T*S EENTRO = -0.01582122
eigenvalues EBANDS = -2619.81363232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.18009757 eV
energy without entropy = -398.16427635 energy(sigma->0) = -398.17482383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.2695570E+01 (-0.9437616E-01)
number of electron 674.0000009 magnetization 34.6498409
augmentation part 200.4300923 magnetization 23.3350213
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.942326 electrons x Angstroem
Tr[quadrupol] -14395.056706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025978 eV
added-field ion interaction 58.799052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70244E+00 rms(broyden)= 0.70243E+00
rms(prec ) = 0.81024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.6552 2.4315 1.2395 1.2395 0.6736 0.6736 0.5895 0.5895 0.3760 0.3760
0.1247 0.3357 0.1847 0.2429 0.2310 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.42529057
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400059.04448841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.41795901
PAW double counting = 62024.83571878 -60402.66539229
entropy T*S EENTRO = -0.01611992
eigenvalues EBANDS = -2607.70900013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.87566779 eV
energy without entropy = -400.85954787 energy(sigma->0) = -400.87029449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) :-0.2863621E+01 (-0.9309388E-01)
number of electron 674.0000009 magnetization 29.0727442
augmentation part 200.3185840 magnetization 18.9988663
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.836072 electrons x Angstroem
Tr[quadrupol] -14395.584585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020450 eV
added-field ion interaction 42.190905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64062E+00 rms(broyden)= 0.64061E+00
rms(prec ) = 0.74776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
3.9373 2.3774 1.3926 1.3926 0.6776 0.6776 0.6580 0.6580 0.3782 0.3782
0.4445 0.1247 0.2943 0.2481 0.2278 0.1847 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.82267198
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400078.12756952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.32405369
PAW double counting = 61948.11159378 -60325.53344924
entropy T*S EENTRO = -0.01729511
eigenvalues EBANDS = -2573.19965853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.73928836 eV
energy without entropy = -403.72199325 energy(sigma->0) = -403.73352332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12831
total energy-change (2. order) :-0.4050895E+01 (-0.1830157E+00)
number of electron 674.0000009 magnetization 26.2977981
augmentation part 200.1029299 magnetization 18.6254421
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.593245 electrons x Angstroem
Tr[quadrupol] -14397.615414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010296 eV
added-field ion interaction 28.167008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68135E+00 rms(broyden)= 0.68134E+00
rms(prec ) = 0.81667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
4.3675 2.4802 1.4311 1.4311 0.6830 0.6830 0.6555 0.6555 0.5144 0.3780
0.3780 0.1247 0.2895 0.2621 0.2283 0.2283 0.1846 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.80892799
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400120.60976796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31965852
PAW double counting = 61814.92937281 -60191.67545404
entropy T*S EENTRO = -0.02462024
eigenvalues EBANDS = -2518.41866503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.79018334 eV
energy without entropy = -407.76556310 energy(sigma->0) = -407.78197660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.1499491E+01 (-0.4414763E-01)
number of electron 674.0000009 magnetization 25.7383004
augmentation part 200.0090868 magnetization 19.3824397
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.485562 electrons x Angstroem
Tr[quadrupol] -14399.964400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006898 eV
added-field ion interaction 40.439160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62449E+00 rms(broyden)= 0.62449E+00
rms(prec ) = 0.73583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
4.3388 2.4498 1.4230 1.4230 0.6824 0.6824 0.6617 0.6617 0.5233 0.3780
0.3780 0.1247 0.2946 0.2720 0.2389 0.2292 0.1847 0.1915 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.08447898
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400148.90782705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11973086
PAW double counting = 61742.20856157 -60118.62009331
entropy T*S EENTRO = -0.02340825
eigenvalues EBANDS = -2503.03148195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28967455 eV
energy without entropy = -409.26626630 energy(sigma->0) = -409.28187180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.3387929E+00 (-0.3737035E-02)
number of electron 674.0000009 magnetization 25.1544494
augmentation part 199.9990835 magnetization 19.0553462
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.479735 electrons x Angstroem
Tr[quadrupol] -14400.816252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006733 eV
added-field ion interaction 48.542027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59510E+00 rms(broyden)= 0.59510E+00
rms(prec ) = 0.69186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
4.3354 2.4471 1.4219 1.4219 0.6828 0.6828 0.6629 0.6629 0.2962 0.5289
0.3780 0.3780 0.1247 0.2930 0.2755 0.2386 0.2294 0.1847 0.1914 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.18751051
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400154.96445345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80509286
PAW double counting = 61728.48776177 -60104.85849253
entropy T*S EENTRO = -0.02418776
eigenvalues EBANDS = -2505.14206346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62846747 eV
energy without entropy = -409.60427971 energy(sigma->0) = -409.62040488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.3619875E+00 (-0.2404500E-02)
number of electron 674.0000009 magnetization 25.6390730
augmentation part 199.9881880 magnetization 19.8575108
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.461754 electrons x Angstroem
Tr[quadrupol] -14401.177201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006238 eV
added-field ion interaction 50.855765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60317E+00 rms(broyden)= 0.60317E+00
rms(prec ) = 0.70048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
4.3239 2.4137 1.2647 1.4078 1.4078 0.6867 0.6867 0.6637 0.6637 0.5521
0.3789 0.3789 0.3295 0.3295 0.1247 0.2920 0.2561 0.2332 0.2291 0.1847
0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.50174386
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400160.02976577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48151899
PAW double counting = 61717.17289216 -60093.53950102
entropy T*S EENTRO = -0.02305468
eigenvalues EBANDS = -2502.43465312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99045497 eV
energy without entropy = -409.96740029 energy(sigma->0) = -409.98277007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.2353435E+00 (-0.7285120E-03)
number of electron 674.0000009 magnetization 28.6701037
augmentation part 199.9939058 magnetization 22.6150215
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.501741 electrons x Angstroem
Tr[quadrupol] -14401.248893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007365 eV
added-field ion interaction 58.253756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57935E+00 rms(broyden)= 0.57935E+00
rms(prec ) = 0.66379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
4.4029 3.0986 2.3231 1.3585 1.3585 0.6908 0.6908 0.6843 0.6843 0.6329
0.6329 0.3772 0.3772 0.3933 0.1247 0.2990 0.2537 0.2424 0.2285 0.1846
0.1926 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.89860791
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400156.61464202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67885710
PAW double counting = 61725.81130584 -60102.18068616
entropy T*S EENTRO = -0.02466801
eigenvalues EBANDS = -2513.20425072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75511145 eV
energy without entropy = -409.73044345 energy(sigma->0) = -409.74688878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14166
total energy-change (2. order) : 0.7069250E+00 (-0.1599463E-01)
number of electron 674.0000009 magnetization 32.2840258
augmentation part 200.0390424 magnetization 24.5318982
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.571051 electrons x Angstroem
Tr[quadrupol] -14398.841152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009540 eV
added-field ion interaction 45.855147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63335E+00 rms(broyden)= 0.63334E+00
rms(prec ) = 0.75450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
5.6023 4.9469 2.4198 1.3777 1.3777 0.8868 0.8868 0.6867 0.6867 0.6545
0.6545 0.5021 0.3772 0.3772 0.1247 0.3263 0.3153 0.2474 0.2474 0.2278
0.1847 0.1924 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.49782297
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400132.11019511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48661076
PAW double counting = 61764.27246480 -60140.71210916
entropy T*S EENTRO = -0.02247028
eigenvalues EBANDS = -2525.34067500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04818642 eV
energy without entropy = -409.02571614 energy(sigma->0) = -409.04069632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15056
total energy-change (2. order) : 0.5131279E+00 (-0.1779684E-01)
number of electron 674.0000009 magnetization 36.5339010
augmentation part 200.0519623 magnetization 27.0386928
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.631623 electrons x Angstroem
Tr[quadrupol] -14396.940912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011671 eV
added-field ion interaction 39.411835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65525E+00 rms(broyden)= 0.65524E+00
rms(prec ) = 0.76588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
7.4451 4.9369 2.4654 1.3824 1.3824 0.9367 0.9367 0.6845 0.6845 0.6601
0.6601 0.5013 0.3772 0.3772 0.1247 0.3175 0.3175 0.2505 0.2505 0.2271
0.2184 0.1846 0.1924 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.05238055
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400113.20373842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43452534
PAW double counting = 61764.61821082 -60140.91865739
entropy T*S EENTRO = -0.00893310
eigenvalues EBANDS = -2538.38921090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.53505849 eV
energy without entropy = -408.52612539 energy(sigma->0) = -408.53208079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14477
total energy-change (2. order) : 0.8129166E+00 (-0.1260252E-01)
number of electron 674.0000009 magnetization 24.4902608
augmentation part 200.0344959 magnetization 14.0543906
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.764522 electrons x Angstroem
Tr[quadrupol] -14395.156341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017100 eV
added-field ion interaction 40.861295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74949E+00 rms(broyden)= 0.74949E+00
rms(prec ) = 0.81411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
7.5906 2.3542 1.7778 1.7778 1.4483 1.4483 0.9313 0.9313 0.6855 0.6855
0.6368 0.6368 0.5904 0.3771 0.3771 0.1247 0.3471 0.3107 0.2804 0.2456
0.2456 0.2279 0.1847 0.1924 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.49641240
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400089.40115932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55630811
PAW double counting = 61796.58940149 -60172.86853369
entropy T*S EENTRO = -0.00584834
eigenvalues EBANDS = -2563.96908717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72214191 eV
energy without entropy = -407.71629357 energy(sigma->0) = -407.72019247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16983
total energy-change (2. order) :-0.3741716E+01 (-0.1357351E+00)
number of electron 674.0000009 magnetization 18.6918563
augmentation part 199.9666269 magnetization 12.3276017
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.178196 electrons x Angstroem
Tr[quadrupol] -14401.125182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction 5.802310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72136E+00 rms(broyden)= 0.72134E+00
rms(prec ) = 0.83625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
9.5350 2.3168 2.1071 2.1071 1.4937 1.4937 0.9761 0.9761 0.6847 0.6847
0.6293 0.6293 0.5624 0.3771 0.3771 0.3844 0.3709 0.1247 0.3034 0.2471
0.2471 0.2277 0.2218 0.1847 0.1923 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.45359790
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400186.73935067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73139106
PAW double counting = 61660.89621634 -60037.08851537
entropy T*S EENTRO = -0.02272039
eigenvalues EBANDS = -2431.57484121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46385774 eV
energy without entropy = -411.44113735 energy(sigma->0) = -411.45628428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16252
total energy-change (2. order) :-0.1030263E+01 (-0.4650870E-01)
number of electron 674.0000009 magnetization 9.9218058
augmentation part 199.8786103 magnetization 6.1578318
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.034150 electrons x Angstroem
Tr[quadrupol] -14405.449932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.436537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62999E+00 rms(broyden)= 0.62997E+00
rms(prec ) = 0.64685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
12.1322 2.3699 2.3699 2.2496 1.5670 1.5670 1.0293 1.0293 0.6848 0.6848
0.6279 0.6279 0.5401 0.5401 0.3772 0.3772 0.3595 0.1247 0.3041 0.2817
0.2456 0.2456 0.2280 0.1923 0.1847 0.1719 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21564550
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400251.12687434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67637382
PAW double counting = 61605.29862662 -59981.48160302
entropy T*S EENTRO = -0.01882101
eigenvalues EBANDS = -2358.93783266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49412049 eV
energy without entropy = -412.47529947 energy(sigma->0) = -412.48784682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16343
total energy-change (2. order) :-0.2755183E+01 (-0.5078118E-01)
number of electron 674.0000009 magnetization 5.5507552
augmentation part 199.8010878 magnetization 4.0068237
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.407327 electrons x Angstroem
Tr[quadrupol] -14411.045094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004854 eV
added-field ion interaction -33.923525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51715E+00 rms(broyden)= 0.51711E+00
rms(prec ) = 0.59419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
13.2574 2.3733 2.3733 2.2209 1.5969 1.5969 1.0211 1.0211 0.6850 0.6850
0.6328 0.6328 0.5217 0.5217 0.3772 0.3772 0.3627 0.1247 0.2944 0.2660
0.2660 0.2468 0.2468 0.2274 0.1715 0.1932 0.1848 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.72383740
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400342.16826087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16140589
PAW double counting = 61559.53903441 -59935.80853479
entropy T*S EENTRO = 0.01612205
eigenvalues EBANDS = -2236.59327211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24930343 eV
energy without entropy = -415.26542548 energy(sigma->0) = -415.25467745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14243
total energy-change (2. order) :-0.5527072E+00 (-0.1078701E-01)
number of electron 674.0000009 magnetization 5.4431932
augmentation part 199.7608568 magnetization 4.5689143
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.600545 electrons x Angstroem
Tr[quadrupol] -14413.103922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010551 eV
added-field ion interaction -53.598922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45685E+00 rms(broyden)= 0.45680E+00
rms(prec ) = 0.55810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
13.4476 2.3839 2.3839 2.2159 1.5999 1.5999 1.0010 1.0010 0.6848 0.6848
0.6391 0.6391 0.5051 0.5051 0.3777 0.3777 0.3207 0.3207 0.3601 0.1247
0.3011 0.2681 0.2452 0.2452 0.2280 0.1847 0.1923 0.1728 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.04274319
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400375.51159056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65487142
PAW double counting = 61541.89985789 -59918.34943075
entropy T*S EENTRO = 0.00927637
eigenvalues EBANDS = -2183.42810281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80201065 eV
energy without entropy = -415.81128702 energy(sigma->0) = -415.80510277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) : 0.4087915E-01 (-0.6524498E-03)
number of electron 674.0000009 magnetization 5.2842474
augmentation part 199.8088209 magnetization 4.4500652
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.589620 electrons x Angstroem
Tr[quadrupol] -14412.791955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010171 eV
added-field ion interaction -54.383126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42332E+00 rms(broyden)= 0.42332E+00
rms(prec ) = 0.51762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
14.3562 2.4760 2.4760 2.0611 1.6501 1.6501 0.9871 0.9871 0.7061 0.7061
0.6773 0.6773 0.6587 0.6587 0.5546 0.5546 0.3772 0.3772 0.3545 0.1247
0.3112 0.2963 0.2460 0.2460 0.2281 0.2242 0.1924 0.1847 0.1723 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.25891944
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400367.66949301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64046014
PAW double counting = 61544.17141265 -59920.70484546
entropy T*S EENTRO = 0.00715526
eigenvalues EBANDS = -2190.34510511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76113150 eV
energy without entropy = -415.76828676 energy(sigma->0) = -415.76351659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12210
total energy-change (2. order) :-0.1922168E+00 (-0.2517008E-02)
number of electron 674.0000009 magnetization 4.1417428
augmentation part 199.8648489 magnetization 3.4251103
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.592049 electrons x Angstroem
Tr[quadrupol] -14412.523363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010255 eV
added-field ion interaction -54.607140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39047E+00 rms(broyden)= 0.39047E+00
rms(prec ) = 0.46898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
16.3301 2.4765 2.4765 1.9164 1.9164 1.5758 1.1410 1.1410 0.8905 0.8905
0.6850 0.6850 0.6292 0.6292 0.5706 0.5706 0.3771 0.3771 0.1247 0.3441
0.3441 0.3027 0.2635 0.2446 0.2446 0.2279 0.1925 0.1847 0.1875 0.1714
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.03482157
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400353.72051964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32738778
PAW double counting = 61584.85920805 -59961.85566820
entropy T*S EENTRO = 0.00888406
eigenvalues EBANDS = -2203.48782651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95334829 eV
energy without entropy = -415.96223235 energy(sigma->0) = -415.95630964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) :-0.2878795E+00 (-0.3994901E-02)
number of electron 674.0000009 magnetization 2.6514129
augmentation part 199.9233193 magnetization 2.1365742
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.634189 electrons x Angstroem
Tr[quadrupol] -14412.816725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011766 eV
added-field ion interaction -56.601672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27983E+00 rms(broyden)= 0.27983E+00
rms(prec ) = 0.34639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
18.6981 2.2269 2.2269 2.2066 2.2066 1.4170 1.4170 1.3964 0.8877 0.8877
0.6854 0.6854 0.6088 0.6088 0.5610 0.5610 0.5433 0.3770 0.3770 0.3582
0.1247 0.3147 0.2985 0.2279 0.2489 0.2476 0.2401 0.1923 0.1847 0.1806
0.1711 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.03877817
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400342.73514546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80073893
PAW double counting = 61656.07837749 -60033.90421836
entropy T*S EENTRO = 0.00416279
eigenvalues EBANDS = -2211.40428593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24122778 eV
energy without entropy = -416.24539057 energy(sigma->0) = -416.24261538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12520
total energy-change (2. order) :-0.3134056E+00 (-0.2906489E-02)
number of electron 674.0000009 magnetization 1.5392541
augmentation part 199.9932615 magnetization 1.3037286
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.661919 electrons x Angstroem
Tr[quadrupol] -14413.007107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012818 eV
added-field ion interaction -57.101690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24556E+00 rms(broyden)= 0.24556E+00
rms(prec ) = 0.31184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
20.5206 2.4176 2.4176 2.0658 2.0658 1.4814 1.4814 1.4863 0.8895 0.8895
0.6859 0.6859 0.6062 0.6062 0.6219 0.6122 0.6122 0.3771 0.3771 0.1247
0.3612 0.3066 0.3051 0.3051 0.2278 0.2496 0.2430 0.2430 0.1924 0.1847
0.1805 0.1715 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.53770879
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400328.90272813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29990018
PAW double counting = 61666.44044649 -60044.62158616
entropy T*S EENTRO = 0.00329454
eigenvalues EBANDS = -2224.19203374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55463341 eV
energy without entropy = -416.55792795 energy(sigma->0) = -416.55573159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.1113225E+00 (-0.1399341E-02)
number of electron 674.0000009 magnetization 1.3421685
augmentation part 200.0421173 magnetization 1.3342808
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.664503 electrons x Angstroem
Tr[quadrupol] -14412.896365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012918 eV
added-field ion interaction -55.341923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22984E+00 rms(broyden)= 0.22984E+00
rms(prec ) = 0.29574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
21.1849 2.4985 2.4985 2.0515 2.0515 1.6157 1.4519 1.4519 0.9269 0.9269
0.6867 0.6867 0.7070 0.7070 0.5615 0.5615 0.5822 0.3771 0.3771 0.4398
0.3449 0.3449 0.1247 0.3028 0.2687 0.2456 0.2456 0.2279 0.2335 0.1924
0.1847 0.1800 0.1714 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.29737559
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400312.40821363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05544071
PAW double counting = 61648.24421447 -60026.44802757
entropy T*S EENTRO = 0.00324900
eigenvalues EBANDS = -2242.29035910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66595592 eV
energy without entropy = -416.66920492 energy(sigma->0) = -416.66703892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.3459164E-01 (-0.5363517E-03)
number of electron 674.0000009 magnetization 1.4905406
augmentation part 200.0638811 magnetization 1.5118873
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.635793 electrons x Angstroem
Tr[quadrupol] -14412.479781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011826 eV
added-field ion interaction -51.053910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20808E+00 rms(broyden)= 0.20808E+00
rms(prec ) = 0.26653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
21.3518 2.5447 2.5447 2.0594 2.0594 1.7094 1.4382 1.4382 0.9662 0.9662
0.6872 0.6872 0.7626 0.7626 0.5738 0.5738 0.5276 0.5276 0.3771 0.3771
0.3632 0.3632 0.1247 0.3046 0.2884 0.2469 0.2469 0.2364 0.2280 0.2095
0.1924 0.1847 0.1799 0.1715 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.58648101
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400297.05646065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94137678
PAW double counting = 61645.13248580 -60023.34272314
entropy T*S EENTRO = 0.00299631
eigenvalues EBANDS = -2261.84506827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70054756 eV
energy without entropy = -416.70354387 energy(sigma->0) = -416.70154633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.7971945E-01 (-0.5095756E-03)
number of electron 674.0000009 magnetization 1.7264359
augmentation part 200.0791250 magnetization 1.6974843
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.582804 electrons x Angstroem
Tr[quadrupol] -14411.763943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009937 eV
added-field ion interaction -45.060069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17340E+00 rms(broyden)= 0.17340E+00
rms(prec ) = 0.22015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
21.5180 2.6303 2.6303 2.0685 2.0685 1.7586 1.4181 1.4181 1.0722 1.0722
0.8144 0.8144 0.6868 0.6868 0.5983 0.5983 0.5418 0.5418 0.4793 0.3771
0.3771 0.3590 0.1247 0.3091 0.3016 0.2735 0.2279 0.2489 0.2422 0.2422
0.1924 0.1847 0.1814 0.1678 0.1718 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.58221029
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400277.09811426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77981815
PAW double counting = 61648.03455385 -60026.25988777
entropy T*S EENTRO = 0.00293836
eigenvalues EBANDS = -2287.70215023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78026701 eV
energy without entropy = -416.78320536 energy(sigma->0) = -416.78124646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.1194362E+00 (-0.6737325E-03)
number of electron 674.0000009 magnetization 1.9466402
augmentation part 200.0960733 magnetization 1.8408878
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.510941 electrons x Angstroem
Tr[quadrupol] -14411.164992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007637 eV
added-field ion interaction -28.832663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13368E+00 rms(broyden)= 0.13368E+00
rms(prec ) = 0.16566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
21.6570 2.6906 2.6906 2.0755 2.0755 1.9202 1.4087 1.4087 1.2130 1.2130
0.8343 0.8343 0.6861 0.6861 0.6003 0.6003 0.5698 0.5698 0.5277 0.3771
0.3771 0.1247 0.3632 0.3221 0.3221 0.2982 0.2616 0.2453 0.2453 0.2279
0.2350 0.1924 0.1847 0.1800 0.1712 0.1699 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.81191640
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400250.88183194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56019499
PAW double counting = 61653.23630050 -60031.49004572
entropy T*S EENTRO = 0.00224885
eigenvalues EBANDS = -2330.01885086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89970317 eV
energy without entropy = -416.90195202 energy(sigma->0) = -416.90045279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.1598297E+00 (-0.7771514E-03)
number of electron 674.0000009 magnetization 1.8423467
augmentation part 200.1172509 magnetization 1.6479468
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.416806 electrons x Angstroem
Tr[quadrupol] -14409.667578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005082 eV
added-field ion interaction -26.007760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10340E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.12370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
21.9235 2.7557 2.7557 2.0875 2.0875 2.0700 1.4673 1.4673 1.2524 1.2524
0.8670 0.8670 0.6862 0.6862 0.6353 0.6353 0.5955 0.5955 0.5272 0.5272
0.3771 0.3771 0.3490 0.3490 0.1247 0.3066 0.2961 0.2506 0.2451 0.2451
0.2279 0.2360 0.1924 0.1847 0.1801 0.1713 0.1693 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.63937454
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400217.58700351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28407772
PAW double counting = 61654.50931783 -60032.76398242
entropy T*S EENTRO = 0.00228063
eigenvalues EBANDS = -2366.02396227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05953288 eV
energy without entropy = -417.06181351 energy(sigma->0) = -417.06029309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.1483257E+00 (-0.4327079E-03)
number of electron 674.0000009 magnetization 1.6619413
augmentation part 200.1391581 magnetization 1.4461435
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.349623 electrons x Angstroem
Tr[quadrupol] -14408.743078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003576 eV
added-field ion interaction -19.729371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85238E-01 rms(broyden)= 0.85236E-01
rms(prec ) = 0.10070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
21.9979 3.1584 3.1584 2.0995 2.0995 2.1595 1.4475 1.4475 1.3838 1.3838
0.9289 0.9289 0.6864 0.6864 0.7317 0.7317 0.5918 0.5918 0.5566 0.5566
0.3771 0.3771 0.3830 0.3503 0.1247 0.3199 0.2990 0.2912 0.2508 0.2448
0.2448 0.2279 0.2340 0.1924 0.1847 0.1801 0.1713 0.1692 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.91926948
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400193.29411229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04798324
PAW double counting = 61652.95001325 -60031.22032422
entropy T*S EENTRO = 0.00229748
eigenvalues EBANDS = -2396.49335013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20785859 eV
energy without entropy = -417.21015607 energy(sigma->0) = -417.20862442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.1287764E+00 (-0.1201623E-02)
number of electron 674.0000009 magnetization 1.4521036
augmentation part 200.1708307 magnetization 1.1938849
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.211347 electrons x Angstroem
Tr[quadrupol] -14406.716755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -10.665250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60205E-01 rms(broyden)= 0.60200E-01
rms(prec ) = 0.66510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
21.9435 3.5584 3.5584 2.1057 2.1057 1.8679 1.8679 1.7882 1.3592 1.3592
0.8857 0.8857 0.6864 0.6864 0.7769 0.7769 0.5955 0.5955 0.5829 0.5829
0.5309 0.3771 0.3771 0.3515 0.3515 0.1247 0.3130 0.3031 0.2848 0.2493
0.2444 0.2444 0.2279 0.2341 0.1924 0.1847 0.1801 0.1713 0.1691 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98565958
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400146.26926329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77332480
PAW double counting = 61660.90849859 -60039.26107874
entropy T*S EENTRO = 0.00212137
eigenvalues EBANDS = -2452.35626190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33663500 eV
energy without entropy = -417.33875636 energy(sigma->0) = -417.33734212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.3312278E-01 (-0.6757693E-03)
number of electron 674.0000009 magnetization 0.8858486
augmentation part 200.1851149 magnetization 0.6285889
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.117284 electrons x Angstroem
Tr[quadrupol] -14405.290870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -4.168859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50946E-01 rms(broyden)= 0.50943E-01
rms(prec ) = 0.54368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
22.0856 5.2429 2.7404 2.1100 2.1100 2.3649 2.3649 1.4723 1.4105 1.4105
0.8760 0.8760 0.8399 0.8399 0.6864 0.6864 0.6660 0.5985 0.5985 0.5828
0.5828 0.3771 0.3771 0.1247 0.3748 0.3566 0.3319 0.3128 0.2950 0.2784
0.2486 0.2445 0.2445 0.2279 0.2341 0.1924 0.1847 0.1801 0.1713 0.1691
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48295499
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400113.12757564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65285175
PAW double counting = 61676.17398126 -60054.63222761
entropy T*S EENTRO = 0.00169847
eigenvalues EBANDS = -2491.80180560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36975778 eV
energy without entropy = -417.37145625 energy(sigma->0) = -417.37032394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11883
total energy-change (2. order) :-0.6985341E-01 (-0.8028952E-03)
number of electron 674.0000009 magnetization 0.5214904
augmentation part 200.1981422 magnetization 0.3653360
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.056726 electrons x Angstroem
Tr[quadrupol] -14403.974858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -1.677832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39224E-01 rms(broyden)= 0.39221E-01
rms(prec ) = 0.41644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
22.4169 6.3577 2.5727 2.5727 2.1105 2.1105 2.1375 1.4549 1.4549 1.4783
0.9259 0.9259 0.8648 0.8648 0.6864 0.6864 0.8444 0.5950 0.5950 0.5680
0.5680 0.5525 0.3771 0.3771 0.1247 0.3648 0.3469 0.3294 0.3044 0.2964
0.2664 0.2487 0.2446 0.2439 0.2279 0.2342 0.1924 0.1847 0.1801 0.1713
0.1691 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97429076
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400083.84818612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51156476
PAW double counting = 61691.05394355 -60069.62773953
entropy T*S EENTRO = 0.00116390
eigenvalues EBANDS = -2523.38501311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43961119 eV
energy without entropy = -417.44077509 energy(sigma->0) = -417.43999916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.7585593E-01 (-0.3889410E-03)
number of electron 674.0000009 magnetization 0.3793067
augmentation part 200.2060260 magnetization 0.3079136
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.046919 electrons x Angstroem
Tr[quadrupol] -14403.589128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.387745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32153E-01 rms(broyden)= 0.32152E-01
rms(prec ) = 0.36236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
22.5552 6.8593 2.5613 2.5613 2.1113 2.1113 2.0579 1.4987 1.4987 1.4460
1.4460 0.8790 0.8790 0.6864 0.6864 0.8490 0.8490 0.5941 0.5941 0.5896
0.5729 0.5729 0.3771 0.3771 0.4343 0.1247 0.3580 0.3485 0.3221 0.3014
0.2933 0.2603 0.2495 0.2441 0.2441 0.2279 0.2339 0.1924 0.1847 0.1801
0.1713 0.1691 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26440721
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400075.29568933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42394843
PAW double counting = 61691.91099535 -60070.50899136
entropy T*S EENTRO = 0.00108907
eigenvalues EBANDS = -2532.19159108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51546712 eV
energy without entropy = -417.51655619 energy(sigma->0) = -417.51583014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) :-0.7916098E-01 (-0.4957060E-03)
number of electron 674.0000009 magnetization 0.4245074
augmentation part 200.2108284 magnetization 0.3966977
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.040679 electrons x Angstroem
Tr[quadrupol] -14403.213157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.203187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26828E-01 rms(broyden)= 0.26827E-01
rms(prec ) = 0.29676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
22.5311 7.9386 2.5126 2.5126 2.1122 2.1122 2.2730 1.6069 1.6069 1.4764
1.4764 0.9557 0.9557 0.8558 0.8558 0.6864 0.6864 0.5954 0.5954 0.6168
0.6168 0.5928 0.5928 0.3771 0.3771 0.1247 0.3714 0.3554 0.3240 0.3141
0.2966 0.2881 0.2577 0.2486 0.2442 0.2442 0.2279 0.2341 0.1924 0.1847
0.1801 0.1713 0.1691 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44898074
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400068.58463020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35434813
PAW double counting = 61691.65354363 -60070.25724812
entropy T*S EENTRO = 0.00118796
eigenvalues EBANDS = -2539.09117483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59462810 eV
energy without entropy = -417.59581605 energy(sigma->0) = -417.59502408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) :-0.6035499E-01 (-0.4658754E-03)
number of electron 674.0000009 magnetization 0.2198498
augmentation part 200.2105171 magnetization 0.1722926
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.005800 electrons x Angstroem
Tr[quadrupol] -14402.399984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.396485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28121E-01 rms(broyden)= 0.28120E-01
rms(prec ) = 0.29531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
22.9403 6.5070 2.8418 2.0656 2.0656 2.3182 1.7780 1.7780 1.1649 1.1649
0.8429 0.8429 0.6210 0.6210 0.7624 0.7624 0.6120 0.5743 0.5743 0.4784
0.4328 0.1353 0.3714 0.3615 0.3187 0.3187 0.1655 0.1687 0.1712 0.1811
0.1912 0.1878 0.3051 0.2938 0.2754 0.2310 0.2310 0.2511 0.2477 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25573076
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400056.81544460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30339292
PAW double counting = 61693.78772329 -60072.38329343
entropy T*S EENTRO = 0.00107345
eigenvalues EBANDS = -2551.68453007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65498308 eV
energy without entropy = -417.65605654 energy(sigma->0) = -417.65534090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.1938608E-01 (-0.2936634E-03)
number of electron 674.0000009 magnetization 0.1977457
augmentation part 200.1954542 magnetization 0.1829631
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.044019 electrons x Angstroem
Tr[quadrupol] -14402.711010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.352696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15987E-01 rms(broyden)= 0.15984E-01
rms(prec ) = 0.16734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
22.8919 8.4442 2.8044 2.0721 2.0721 1.9998 1.9998 2.0648 1.2026 1.2026
0.8159 0.8159 0.8329 0.8329 0.6193 0.6193 0.6306 0.5681 0.5681 0.5406
0.5406 0.1421 0.3919 0.3649 0.1653 0.1687 0.1716 0.1807 0.1876 0.1912
0.3320 0.3320 0.2980 0.2960 0.2960 0.2672 0.2311 0.2311 0.2503 0.2403
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29946364
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400066.28426404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33262049
PAW double counting = 61685.78604540 -60064.30233898
entropy T*S EENTRO = 0.00109853
eigenvalues EBANDS = -2540.38735880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67436917 eV
energy without entropy = -417.67546769 energy(sigma->0) = -417.67473534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.4484335E-01 (-0.1378360E-03)
number of electron 674.0000009 magnetization 0.0393613
augmentation part 200.1914111 magnetization 0.0158126
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.029790 electrons x Angstroem
Tr[quadrupol] -14402.281816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -2.303237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12377E-01 rms(broyden)= 0.12376E-01
rms(prec ) = 0.13420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
23.0912 9.4038 2.8134 2.0681 2.0681 2.0855 2.0855 1.8905 1.3519 1.3519
0.9456 0.8192 0.8192 0.6100 0.6100 0.7887 0.7887 0.5643 0.5643 0.5980
0.5980 0.4685 0.3892 0.3513 0.3513 0.1497 0.3192 0.3033 0.3033 0.1649
0.1683 0.1729 0.1805 0.1886 0.1908 0.2852 0.2694 0.2311 0.2311 0.2506
0.2414 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34895401
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400059.94366577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29224813
PAW double counting = 61685.51497880 -60063.99617808
entropy T*S EENTRO = 0.00105841
eigenvalues EBANDS = -2546.81697262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71921252 eV
energy without entropy = -417.72027093 energy(sigma->0) = -417.71956532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.2996356E-01 (-0.5216609E-04)
number of electron 674.0000009 magnetization -0.0629762
augmentation part 200.1896107 magnetization -0.0585612
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.040767 electrons x Angstroem
Tr[quadrupol] -14402.223978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -3.638492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10216E-01 rms(broyden)= 0.10216E-01
rms(prec ) = 0.11760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
23.1681 10.1013 2.8187 2.0568 2.0568 2.1774 2.1774 1.7141 1.4773 1.4773
1.0768 0.8164 0.8164 0.8477 0.8477 0.6170 0.6170 0.5984 0.5984 0.6230
0.5870 0.4716 0.4072 0.1432 0.3600 0.3600 0.1654 0.1685 0.1725 0.1807
0.1881 0.1911 0.3273 0.3273 0.3001 0.3001 0.2924 0.2685 0.2313 0.2313
0.2505 0.2408 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01367650
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400059.93124691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26244686
PAW double counting = 61684.48455912 -60062.95639828
entropy T*S EENTRO = 0.00104795
eigenvalues EBANDS = -2545.50362592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74917608 eV
energy without entropy = -417.75022403 energy(sigma->0) = -417.74952539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.2917497E-01 (-0.3355043E-04)
number of electron 674.0000009 magnetization -0.0372044
augmentation part 200.1902108 magnetization -0.0124343
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.051856 electrons x Angstroem
Tr[quadrupol] -14402.199414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -4.937581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11205E-01
rms(prec ) = 0.14256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
23.0716 10.9564 2.7845 2.0769 2.0769 2.3542 2.3542 1.6089 1.4024 1.4024
1.2238 1.2238 0.8227 0.8227 0.6239 0.6239 0.7389 0.7389 0.5986 0.5797
0.5797 0.5552 0.4627 0.1361 0.3867 0.3594 0.3501 0.1657 0.1684 0.1724
0.1808 0.1887 0.1906 0.3223 0.3223 0.2993 0.2993 0.2934 0.2684 0.2314
0.2314 0.2505 0.2452 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71455702
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400060.26565701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23047644
PAW double counting = 61684.39976452 -60062.87933546
entropy T*S EENTRO = 0.00105376
eigenvalues EBANDS = -2543.85957492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77835105 eV
energy without entropy = -417.77940481 energy(sigma->0) = -417.77870230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.3744935E-01 (-0.3489902E-04)
number of electron 674.0000009 magnetization 0.0292240
augmentation part 200.1905495 magnetization 0.0466968
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.057111 electrons x Angstroem
Tr[quadrupol] -14402.143263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -5.437948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11353E-01 rms(broyden)= 0.11353E-01
rms(prec ) = 0.16065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
20.0326 8.1649 2.0193 2.0193 2.4186 2.2050 2.2050 1.3189 1.3189 1.0747
1.0747 0.9016 0.7718 0.7718 0.7850 0.5291 0.5291 0.6183 0.6183 0.5442
0.5226 0.3891 0.3891 0.1356 0.3501 0.1658 0.1686 0.1796 0.1845 0.1928
0.2087 0.3158 0.2910 0.2978 0.3078 0.2690 0.2337 0.2488 0.2488 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21417313
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400059.75028812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19254482
PAW double counting = 61684.51281049 -60062.99696745
entropy T*S EENTRO = 0.00110671
eigenvalues EBANDS = -2543.86954458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81580040 eV
energy without entropy = -417.81690711 energy(sigma->0) = -417.81616931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.5319793E-02 (-0.1033561E-04)
number of electron 674.0000009 magnetization -0.0731726
augmentation part 200.1894639 magnetization -0.0711088
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.058721 electrons x Angstroem
Tr[quadrupol] -14402.189554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -5.591288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67447E-02 rms(broyden)= 0.67443E-02
rms(prec ) = 0.83299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
20.0460 8.8647 2.0313 2.0313 2.4481 2.4481 2.2274 1.5633 1.5633 1.1122
1.1122 0.7729 0.7729 0.7794 0.7794 0.5431 0.5431 0.6263 0.6263 0.5395
0.5395 0.1201 0.4087 0.3735 0.3735 0.3480 0.1659 0.1685 0.1766 0.1829
0.1911 0.2078 0.3150 0.2859 0.2974 0.3081 0.2689 0.2337 0.2427 0.2487
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06082761
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400061.07677555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19287043
PAW double counting = 61684.03356341 -60062.51270751
entropy T*S EENTRO = 0.00111493
eigenvalues EBANDS = -2542.40037810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82112019 eV
energy without entropy = -417.82223512 energy(sigma->0) = -417.82149184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2049498E-01 (-0.2098830E-04)
number of electron 674.0000009 magnetization -0.0402244
augmentation part 200.1889878 magnetization -0.0197914
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.075893 electrons x Angstroem
Tr[quadrupol] -14402.311059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -7.226356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59085E-02 rms(broyden)= 0.59079E-02
rms(prec ) = 0.66257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
20.1830 9.7197 1.9890 1.9890 2.4258 2.4181 2.4181 1.4886 1.4886 1.3511
1.3511 0.7900 0.7900 0.7835 0.7835 0.6704 0.6449 0.5847 0.5847 0.5077
0.5077 0.5219 0.1087 0.3918 0.3918 0.3529 0.1659 0.1687 0.1762 0.1817
0.1911 0.2034 0.3204 0.3204 0.3001 0.2978 0.2723 0.2690 0.2338 0.2428
0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42569248
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400064.40850326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17379198
PAW double counting = 61683.52062238 -60062.01145266
entropy T*S EENTRO = 0.00114717
eigenvalues EBANDS = -2537.42327787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84161517 eV
energy without entropy = -417.84276234 energy(sigma->0) = -417.84199756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) :-0.1158396E-01 (-0.1943507E-04)
number of electron 674.0000009 magnetization -0.0037746
augmentation part 200.1883337 magnetization 0.0098480
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.089643 electrons x Angstroem
Tr[quadrupol] -14402.457343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -7.198329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44608E-02 rms(broyden)= 0.44602E-02
rms(prec ) = 0.58452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
20.0963 10.5908 2.6250 2.6250 1.9781 1.9781 2.3714 1.9602 1.4545 1.4545
1.1834 0.9430 0.9430 0.7905 0.7905 0.7014 0.5416 0.5416 0.6044 0.6044
0.5912 0.5455 0.4579 0.1093 0.3948 0.3801 0.3503 0.1659 0.1686 0.1759
0.1823 0.1915 0.2011 0.3156 0.3156 0.2996 0.2957 0.2337 0.2674 0.2674
0.2432 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.45365225
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400066.81934220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16491721
PAW double counting = 61682.98259447 -60061.47662616
entropy T*S EENTRO = 0.00114549
eigenvalues EBANDS = -2535.03990478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85319913 eV
energy without entropy = -417.85434462 energy(sigma->0) = -417.85358096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9921
total energy-change (2. order) :-0.4483745E-02 (-0.1408323E-04)
number of electron 674.0000009 magnetization -0.0032039
augmentation part 200.1881490 magnetization 0.0030369
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.098093 electrons x Angstroem
Tr[quadrupol] -14402.486665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -8.754893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29353E-02 rms(broyden)= 0.29347E-02
rms(prec ) = 0.31870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
20.0873 11.0247 2.8016 2.8016 1.9723 1.9723 2.2505 1.9319 1.5397 1.4173
1.4173 0.9581 0.9581 0.7900 0.7900 0.7032 0.5569 0.5569 0.6100 0.6100
0.6170 0.5753 0.1075 0.4115 0.3911 0.3911 0.1659 0.1687 0.1759 0.1815
0.1915 0.2011 0.3526 0.3301 0.3301 0.3086 0.3086 0.2972 0.2337 0.2676
0.2676 0.2431 0.2468 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89704252
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400068.70076262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16232276
PAW double counting = 61682.26690275 -60060.75948810
entropy T*S EENTRO = 0.00118721
eigenvalues EBANDS = -2531.60525200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85768287 eV
energy without entropy = -417.85887008 energy(sigma->0) = -417.85807861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8019
total energy-change (2. order) :-0.9871932E-03 (-0.3421957E-05)
number of electron 674.0000009 magnetization 0.0104347
augmentation part 200.1878998 magnetization 0.0155937
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.102462 electrons x Angstroem
Tr[quadrupol] -14402.505594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -9.756200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23861E-02 rms(broyden)= 0.23858E-02
rms(prec ) = 0.27358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
11.4571 11.4571 2.6891 2.6891 2.0489 2.0489 1.6175 1.6175 1.4319 1.4319
0.9209 0.9209 0.7036 0.7036 0.6790 0.5517 0.5517 0.5806 0.5806 0.5060
0.5060 0.0749 0.3884 0.3669 0.3485 0.1926 0.1657 0.1685 0.1759 0.1794
0.3195 0.3086 0.2948 0.2875 0.2330 0.2700 0.2618 0.2436 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.89570940
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400069.85405250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16253870
PAW double counting = 61681.79368245 -60060.28417362
entropy T*S EENTRO = 0.00118472
eigenvalues EBANDS = -2529.45392382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85867007 eV
energy without entropy = -417.85985478 energy(sigma->0) = -417.85906497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) :-0.1631042E-03 (-0.1315933E-05)
number of electron 674.0000009 magnetization 0.0081718
augmentation part 200.1874603 magnetization 0.0089661
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.104373 electrons x Angstroem
Tr[quadrupol] -14402.514424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -10.249551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15476E-02 rms(broyden)= 0.15473E-02
rms(prec ) = 0.17059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
11.7430 11.7430 3.2780 2.5615 1.6121 1.6121 2.0171 2.0171 1.4504 1.4504
0.9953 0.9953 0.7593 0.7593 0.6891 0.5315 0.5315 0.5670 0.5670 0.5568
0.5568 0.4773 0.0752 0.3860 0.3620 0.3484 0.1657 0.1684 0.1926 0.1756
0.1797 0.3173 0.3082 0.2946 0.2702 0.2655 0.2330 0.2401 0.2544 0.2472
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40234649
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400070.43943314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16355701
PAW double counting = 61681.55806739 -60060.04567535
entropy T*S EENTRO = 0.00117968
eigenvalues EBANDS = -2528.37923985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85883317 eV
energy without entropy = -417.86001286 energy(sigma->0) = -417.85922640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6897
total energy-change (2. order) :-0.5301021E-03 (-0.1310722E-05)
number of electron 674.0000009 magnetization -0.0046471
augmentation part 200.1874262 magnetization -0.0046924
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.107430 electrons x Angstroem
Tr[quadrupol] -14402.539323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -10.549788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13396E-02 rms(broyden)= 0.13392E-02
rms(prec ) = 0.17160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
11.9415 11.9415 3.5578 2.5651 1.6161 1.6161 1.9866 1.9866 1.5738 1.4111
1.4111 0.7977 0.7977 0.8076 0.5709 0.5709 0.6849 0.6386 0.6386 0.0788
0.5908 0.5145 0.5145 0.3859 0.1656 0.1685 0.1749 0.1808 0.1909 0.3623
0.3502 0.3275 0.3221 0.3063 0.2956 0.2702 0.2649 0.2334 0.2527 0.2409
0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10209114
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400071.04178273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16351217
PAW double counting = 61681.23836399 -60059.72439679
entropy T*S EENTRO = 0.00116596
eigenvalues EBANDS = -2527.47868162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85936327 eV
energy without entropy = -417.86052924 energy(sigma->0) = -417.85975193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6956
total energy-change (2. order) :-0.6847481E-03 (-0.1426313E-05)
number of electron 674.0000009 magnetization -0.0068431
augmentation part 200.1877097 magnetization -0.0051406
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.111199 electrons x Angstroem
Tr[quadrupol] -14402.753974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -6.938569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25277E-02 rms(broyden)= 0.25275E-02
rms(prec ) = 0.36238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
12.1695 12.1695 3.6395 2.5535 1.6243 1.6243 2.0099 2.0099 1.7631 1.4517
1.4517 0.8285 0.8285 0.8366 0.7148 0.7047 0.5939 0.5939 0.5906 0.5906
0.5046 0.5046 0.0745 0.4261 0.3930 0.3610 0.3478 0.1656 0.1685 0.1739
0.1806 0.1914 0.3167 0.3064 0.2939 0.2939 0.2702 0.2652 0.2336 0.2524
0.2408 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.71328622
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400071.36817589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16234603
PAW double counting = 61680.95866167 -60059.44399758
entropy T*S EENTRO = 0.00117516
eigenvalues EBANDS = -2530.76370824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86004802 eV
energy without entropy = -417.86122319 energy(sigma->0) = -417.86043974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5206
total energy-change (2. order) :-0.2247431E-03 (-0.4052179E-06)
number of electron 674.0000009 magnetization -0.0040803
augmentation part 200.1877874 magnetization -0.0020795
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.111610 electrons x Angstroem
Tr[quadrupol] -14402.847838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -5.299176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12684E-02 rms(broyden)= 0.12680E-02
rms(prec ) = 0.17904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
12.2514 12.2514 3.7233 2.5604 1.6430 1.6430 2.0698 2.0698 1.8382 1.4879
1.4879 0.9150 0.8624 0.8624 0.7582 0.7582 0.5914 0.5914 0.6227 0.6227
0.5034 0.5034 0.5281 0.0634 0.3972 0.3809 0.3545 0.1657 0.1686 0.1737
0.1800 0.1932 0.3384 0.3181 0.3053 0.2954 0.2756 0.2702 0.2624 0.2336
0.2524 0.2401 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.35267624
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400071.54628928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16219657
PAW double counting = 61680.93712549 -60059.42220993
entropy T*S EENTRO = 0.00118098
eigenvalues EBANDS = -2532.22531743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86027277 eV
energy without entropy = -417.86145374 energy(sigma->0) = -417.86066643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5983
total energy-change (2. order) :-0.1558440E-03 (-0.4593541E-06)
number of electron 674.0000009 magnetization -0.0058038
augmentation part 200.1877278 magnetization -0.0044407
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.111545 electrons x Angstroem
Tr[quadrupol] -14402.896245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -4.630477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63699E-03 rms(broyden)= 0.63616E-03
rms(prec ) = 0.85877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
11.2062 9.3607 3.6448 2.3482 1.9979 1.9979 1.7460 1.7460 0.9845 0.9845
1.1088 0.8965 0.8965 0.5928 0.5928 0.7250 0.6719 0.6719 0.5901 0.5671
0.5671 0.0371 0.4121 0.3922 0.1654 0.1684 0.1810 0.1810 0.3680 0.3518
0.3199 0.3065 0.2933 0.2789 0.2316 0.2698 0.2658 0.2435 0.2435 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02137521
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400071.82543862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16259621
PAW double counting = 61681.07112479 -60059.55621710
entropy T*S EENTRO = 0.00119098
eigenvalues EBANDS = -2532.61542469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86042861 eV
energy without entropy = -417.86161959 energy(sigma->0) = -417.86082560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4063
total energy-change (2. order) :-0.6359440E-04 (-0.1688523E-06)
number of electron 674.0000009 magnetization -0.0023320
augmentation part 200.1877238 magnetization -0.0006686
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.112118 electrons x Angstroem
Tr[quadrupol] -14402.928460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -4.319752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68598E-03 rms(broyden)= 0.68541E-03
rms(prec ) = 0.94587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
10.9723 9.7714 3.9276 2.3849 2.1061 2.1061 1.7385 1.6212 0.9848 0.9848
1.0125 1.0125 0.9284 0.7284 0.7284 0.7085 0.5810 0.5810 0.5818 0.5818
0.6036 0.0412 0.5005 0.4073 0.3744 0.3690 0.1654 0.1683 0.1816 0.1816
0.3327 0.3194 0.3025 0.2924 0.2786 0.2308 0.2699 0.2628 0.2392 0.2446
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33209646
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400072.10659535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16282148
PAW double counting = 61681.18449005 -60059.67027505
entropy T*S EENTRO = 0.00119175
eigenvalues EBANDS = -2532.64458614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86049220 eV
energy without entropy = -417.86168395 energy(sigma->0) = -417.86088945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3059
total energy-change (2. order) : 0.8605144E-05 (-0.6044562E-07)
number of electron 674.0000009 magnetization -0.0023320
augmentation part 200.1877238 magnetization -0.0006686
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.112481 electrons x Angstroem
Tr[quadrupol] -14402.935189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -4.333753 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31809320
Ewald energy TEWEN = 350159.92973129
-Hartree energ DENC = -400072.24468612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16306805
PAW double counting = 61681.20432272 -60059.68994209
entropy T*S EENTRO = 0.00118839
eigenvalues EBANDS = -2532.49289236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86048360 eV
energy without entropy = -417.86167199 energy(sigma->0) = -417.86087973
--------------------------------------------------------------------------------------------------------
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 -73.8472 2 -73.8420 3 -73.8508 4 -73.8343 5 -73.8535
6 -73.8250 7 -73.8436 8 -73.8519 9 -73.8217 10 -73.8402
11 -73.8366 12 -73.8383 13 -73.8267 14 -73.8298 15 -73.8439
16 -73.8357 17 -74.3569 18 -74.3573 19 -74.3653 20 -74.3520
21 -74.3515 22 -74.3569 23 -74.3557 24 -74.3393 25 -74.3626
26 -74.3681 27 -74.3499 28 -74.3365 29 -74.3701 30 -74.3580
31 -74.3309 32 -74.3658 33 -74.3642 34 -74.3335 35 -74.3776
36 -74.3514 37 -74.3378 38 -74.3500 39 -74.3491 40 -74.3435
41 -74.3574 42 -74.3662 43 -74.3686 44 -74.3499 45 -74.3508
46 -74.3554 47 -74.3548 48 -74.3410 49 -73.9771 50 -73.8067
51 -74.0359 52 -73.8209 53 -73.8439 54 -73.8576 55 -73.8407
56 -73.8633 57 -73.8144 58 -73.8325 59 -73.8482 60 -73.8552
61 -73.8684 62 -73.8434 63 -73.8751 64 -73.8621 65 -40.8203
66 -40.6449 67 -39.9629 68 -40.3568 69 -77.4254 70 -76.9218
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E-fermi : -0.1905 XC(G=0): -5.1722 alpha+bet : -5.3902
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spin component 1
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spin component 2
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.63202
E6 (eV) : -19.8905
E8 (eV) : -17.7415
% E8 : 47.14
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 385868.62735385098.78438************ -281.49485 144.98397 157.13988
Hartree396066.89630395442.91988************ -145.07436 117.82226 170.12502
E(xc) -2990.11419 -2990.61601 -3010.03514 -0.53207 0.09451 -0.16407
Local ************************800051.25293 402.47890 -258.40740 -330.38144
n-local 306.58854 307.23513 241.06546 -0.49257 -0.59707 -0.31223
augment 3336.14976 3335.95811 3452.05950 0.89183 -0.43833 -0.02920
Kinetic 9846.74301 9850.81051 10181.34022 24.11880 -4.04432 3.91463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60927 -39.54496 -26.57738 0.00747 -0.01320 -0.03625
-------------------------------------------------------------------------------------
Total -68.06489 -67.56389 -1.69788 -0.09684 -0.59957 0.25634
in kB -35.26149 -35.00195 -0.87960 -0.05017 -0.31061 0.13280
external pressure = -23.71 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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0.119E+02 -.851E+02 -.250E+04 -.118E+02 0.856E+02 0.250E+04 -.109E+00 -.523E+00 0.850E+00 0.421E-03 0.539E-03 0.610E-02
0.531E+01 -.214E+02 -.262E+04 -.534E+01 0.215E+02 0.262E+04 0.210E-01 -.229E-01 0.879E+00 0.434E-03 -.119E-02 0.633E-02
0.450E+02 -.468E+02 -.258E+04 -.451E+02 0.471E+02 0.258E+04 0.156E+00 -.266E+00 0.740E+00 -.112E-02 -.504E-03 0.592E-02
0.311E+01 0.949E+01 -.263E+04 -.312E+01 -.952E+01 0.263E+04 0.481E-02 0.428E-01 0.941E+00 -.209E-02 -.110E-02 0.570E-02
0.262E+02 0.363E+02 -.263E+04 -.263E+02 -.365E+02 0.263E+04 0.948E-01 0.248E+00 0.107E+01 0.111E-02 -.111E-02 0.449E-02
0.275E+02 0.969E+01 -.261E+04 -.278E+02 -.971E+01 0.261E+04 0.263E+00 0.181E-01 0.105E+01 -.894E-04 0.138E-02 0.532E-02
-.114E+02 0.197E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.490E-02 0.169E-01 0.919E+00 0.113E-02 0.865E-04 0.595E-02
-.609E+02 0.129E+02 -.256E+04 0.612E+02 -.129E+02 0.256E+04 -.231E+00 0.171E-01 0.660E+00 0.107E-02 0.206E-02 0.642E-02
-.664E+01 -.343E+01 -.263E+04 0.666E+01 0.343E+01 0.263E+04 -.218E-01 0.225E-02 0.945E+00 -.146E-03 -.692E-03 0.425E-02
-.431E+02 -.667E+02 -.255E+04 0.433E+02 0.668E+02 0.255E+04 -.133E+00 -.539E-01 0.333E+00 0.118E-02 0.179E-02 0.548E-02
-.158E+01 -.348E+02 -.262E+04 0.163E+01 0.348E+02 0.262E+04 -.575E-01 -.213E-01 0.918E+00 0.180E-02 -.955E-03 0.524E-02
-.155E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.161E-01 0.465E-02 0.944E+00 -.460E-03 0.659E-03 0.538E-02
-.598E+02 0.770E+02 -.284E+03 0.648E+02 -.832E+02 0.283E+03 -.507E+01 0.618E+01 0.132E+01 0.255E-04 -.308E-04 -.154E-03
-.488E+02 -.758E+02 -.276E+03 0.525E+02 0.822E+02 0.273E+03 -.380E+01 -.650E+01 0.219E+01 0.613E-04 0.916E-04 -.251E-03
-.452E+02 0.848E+01 -.310E+03 0.529E+02 -.923E+01 0.311E+03 -.771E+01 0.705E+00 -.725E+00 -.754E-04 0.359E-06 -.176E-03
0.346E+02 -.881E+02 -.313E+03 -.364E+02 0.958E+02 0.314E+03 0.185E+01 -.786E+01 -.178E+00 -.684E-04 0.623E-04 -.138E-03
0.436E+00 0.344E+02 -.175E+04 -.378E+02 -.359E+02 0.177E+04 0.375E+02 0.155E+01 -.158E+02 0.155E-03 0.487E-04 -.128E-02
0.147E+03 0.435E+02 -.187E+04 -.175E+03 -.772E+02 0.188E+04 0.279E+02 0.337E+02 -.405E+01 -.148E-03 0.179E-03 -.121E-02
-.307E+03 0.338E+02 -.145E+04 0.355E+03 -.348E+02 0.144E+04 -.486E+02 0.103E+01 0.845E+01 0.975E-03 -.347E-03 0.179E-02
0.150E+03 -.245E+03 -.146E+04 -.176E+03 0.287E+03 0.146E+04 0.259E+02 -.423E+02 -.237E+01 -.185E-03 0.704E-03 0.190E-02
0.869E+02 0.206E+03 -.151E+04 -.906E+02 -.213E+03 0.151E+04 0.393E+01 0.689E+01 -.209E+01 0.185E-03 -.650E-03 0.165E-02
-----------------------------------------------------------------------------------------------
-.321E+02 0.609E+01 0.130E+02 0.995E-13 -.142E-12 -.523E-11 0.321E+02 -.609E+01 -.135E+02 0.897E-03 -.343E-04 0.499E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04843 6.38606 29.04962 0.001382 -0.000601 -0.016652
9.66383 8.78433 29.04653 0.000960 -0.001759 -0.011901
8.27927 6.38660 29.04793 -0.000652 -0.001238 -0.026865
6.89186 8.78722 29.04195 -0.000001 -0.001292 -0.022265
12.43584 3.98427 0.00663 0.000793 -0.001432 -0.012300
11.04990 1.58586 29.04898 -0.001491 -0.001800 -0.020318
9.66480 3.98376 29.04568 0.000248 -0.002497 -0.022200
2.73551 1.58626 0.00895 -0.000656 -0.001299 -0.013626
15.20537 8.78751 29.04198 0.001928 0.001339 -0.018417
13.81926 6.38519 29.05158 0.000677 0.002163 -0.015164
12.43487 8.78505 29.04528 0.000946 -0.001056 -0.017976
5.50502 6.38626 29.04655 0.002663 -0.000565 -0.020808
8.27885 1.58254 29.04753 0.003023 -0.000481 -0.021742
6.89169 3.98311 29.04633 0.002241 -0.000060 -0.015453
5.50499 1.58290 0.00457 0.003230 -0.002575 -0.015421
4.11827 3.98327 0.00649 0.002008 -0.000348 -0.020206
12.43581 7.18207 2.29044 0.001100 -0.000102 0.018828
11.05287 4.78371 2.29167 0.003430 0.003844 0.010712
9.66593 7.18324 2.29319 0.001212 0.003717 0.011420
13.82628 4.78145 2.30729 0.006691 -0.001247 0.027975
11.04952 9.58308 2.29180 -0.002406 0.002575 0.017875
4.12374 2.38788 2.31436 -0.003787 0.007133 0.019187
8.28239 9.58639 2.28874 0.002824 0.003814 0.015053
12.44924 2.38932 2.30718 0.008104 0.006772 0.022278
8.27999 4.78211 2.28142 0.004057 0.007135 0.006501
6.89399 7.18609 2.28092 0.004524 0.002996 0.010374
5.50621 4.78260 2.29064 -0.006840 0.001327 0.020296
15.20706 7.18169 2.28328 0.002885 -0.003596 0.017236
9.66835 2.38379 2.28987 0.003912 -0.000029 0.011325
13.82176 9.58649 2.28857 0.004321 0.004324 0.009178
6.88791 2.38472 2.29064 -0.003258 0.004481 0.012808
16.59666 9.59082 2.28260 0.002023 0.003170 0.011011
5.49801 3.18647 4.56542 -0.007810 0.000101 -0.018075
4.12301 5.58259 4.55931 0.000662 0.007305 -0.004262
2.75270 3.19067 4.60182 0.003438 0.008147 0.004421
12.43488 5.58031 4.55597 0.000732 0.004785 0.002716
6.89397 0.78381 4.55023 0.004405 0.007451 -0.005014
11.05387 7.98186 4.55023 0.002968 0.008882 -0.003861
4.12021 0.77789 4.55941 -0.000076 0.007106 0.001212
13.82639 7.98790 4.53964 0.001505 0.004581 0.000057
9.66788 5.57621 4.54814 0.001611 0.009297 -0.011181
8.28358 3.17461 4.53316 -0.002113 0.011776 -0.001799
6.89999 5.59009 4.52833 -0.002796 0.002254 0.002525
11.06032 3.17697 4.54970 -0.005852 0.009448 -0.000168
8.27857 7.98789 4.54235 0.001817 0.003943 -0.004559
1.35452 0.78837 4.55181 -0.004680 0.002714 -0.004178
5.50651 7.99610 4.52693 -0.000694 -0.001387 0.000843
9.66947 0.78473 4.55060 -0.001172 0.005535 -0.005691
6.89464 3.98003 6.78010 0.002129 0.004027 -0.028637
5.50627 1.56200 6.85177 0.000721 0.013559 -0.009235
4.09436 3.99131 6.91701 0.012801 -0.001888 -0.004231
8.28170 1.57344 6.85637 -0.003765 0.020525 -0.008406
5.51785 6.41234 6.80833 -0.001660 -0.000673 0.009504
15.20962 8.78744 6.84759 -0.003337 0.008108 -0.013079
13.80763 6.40333 6.83828 -0.001196 0.003695 -0.001905
12.43655 8.78126 6.85154 0.001276 0.011191 -0.010130
2.72968 1.56491 6.86948 -0.006956 0.002836 -0.011543
12.41562 3.98246 6.86622 -0.005372 0.006675 -0.013498
11.05086 1.57779 6.85748 -0.010856 0.010656 -0.013132
9.67404 3.97843 6.84410 -0.024577 0.016097 0.003610
9.66623 8.77735 6.85499 -0.004185 0.004467 -0.015560
8.29227 6.38991 6.84352 -0.018552 -0.011780 0.010893
6.89712 8.78393 6.84481 -0.005262 0.000619 -0.013878
11.04843 6.38221 6.85631 -0.007636 0.010135 -0.015759
7.72656 3.50417 9.24129 -0.042312 -0.025385 -0.054860
7.59553 5.05068 9.12676 -0.072225 -0.083868 0.036542
5.30146 4.35688 9.32521 -0.051643 -0.044230 0.019069
4.11708 5.37958 9.25474 -0.024376 -0.165570 -0.016084
7.09751 4.24151 9.40734 0.110593 0.019107 0.026936
4.31430 4.41620 9.23507 0.013533 -0.011434 -0.084465
8.73679 4.30549 11.75393 -0.263126 0.050049 0.241166
6.58455 5.55216 12.06394 0.134742 -0.108763 0.054377
7.30305 4.29144 12.00821 0.233208 0.147097 0.008576
-----------------------------------------------------------------------------------
total drift: -0.000104 0.000493 -0.003873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4925079119 eV
energy without entropy= -455.4936963063 energy(sigma->0) = -455.49290404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.213 7.204 7.792
5 0.376 0.215 7.201 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.215 7.201 7.792
9 0.374 0.213 7.205 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.200 7.837
29 0.366 0.274 7.196 7.835
30 0.365 0.272 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.370 0.226 7.212 7.807
50 0.374 0.212 7.211 7.796
51 0.352 0.226 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 7.792
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.799
61 0.377 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 1.154 0.626 0.349 2.129
66 1.144 0.622 0.343 2.109
67 1.146 0.670 0.341 2.157
68 1.163 0.619 0.345 2.128
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.522 0.694 0.110 1.326
--------------------------------------------------
tot 29.41 21.38 462.32 513.11
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): 5911.710
User time (sec): 4689.953
System time (sec): 1221.757
Elapsed time (sec): 5925.218
Maximum memory used (kb): 205668.
Average memory used (kb): N/A
Minor page faults: 620226
Major page faults: 10
Voluntary context switches: 3193