iterations/neb0_image01_iter41_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 2024.09.20 22:57:51
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 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.81
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 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 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 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 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 25 2.77 24 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 2.76 17 2.77 21 2.77 26 2.77 41 2.77 18 2.77 25 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.76 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 24 2.77 45 2.77 32 2.77 19 2.77 26 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
35 2.80 8 2.80 5 2.80 6 2.81
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 18 2.77 26 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 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 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.77 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 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 46 2.78 58 2.78 44 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 35 2.77 33 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.81 54 2.81
41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 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 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.080 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.416 0.413 0.234- 66 2.71 65 2.72 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.79 39 2.79 37 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.74 68 2.77 58 2.78 55 2.78 57 2.79 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80
49 2.80
54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.79 46 2.80
39 2.80
58 0.913 0.414 0.236- 60 2.75 64 2.76 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.416 0.665 0.236- 66 2.74 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.506 0.366 0.322- 69 0.98 66 1.58 49 2.72
66 0.419 0.530 0.315- 69 1.00 65 1.58 67 2.36 49 2.71 62 2.74
67 0.253 0.457 0.321- 70 1.00 68 1.55 66 2.36 51 2.74
68 0.094 0.563 0.320- 70 0.98 67 1.55 51 2.77
69 0.412 0.446 0.323- 65 0.98 66 1.00
70 0.161 0.463 0.318- 68 0.98 67 1.00
71 0.564 0.447 0.401-
72 0.302 0.576 0.412-
73 0.436 0.446 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664030920 0.665189370 0.999940390
0.414263360 0.914951660 0.999839360
0.414253700 0.665248340 0.999994190
0.164178620 0.915156940 0.999753020
0.914311020 0.414971690 0.000113930
0.914144130 0.165172070 0.999903880
0.664303770 0.415014830 0.999822910
0.164141100 0.165282590 0.000117580
0.914068390 0.915266550 0.999835980
0.914039760 0.665124170 0.000009930
0.664201890 0.915073390 0.999826530
0.164196350 0.665206820 0.000010060
0.664406830 0.164979090 0.999889650
0.414267820 0.415030190 0.999972750
0.414183490 0.164964340 0.000072100
0.164122290 0.415013030 0.000032020
0.747697560 0.748023460 0.078887810
0.747783940 0.498240830 0.078877960
0.497766630 0.748188260 0.079076570
0.998171270 0.497901830 0.079322860
0.497566130 0.998193430 0.078886320
0.247535400 0.248744460 0.079471550
0.247845930 0.998394260 0.078783400
0.998436230 0.248794520 0.079326670
0.497785420 0.498173050 0.078790820
0.247796760 0.748279530 0.078839990
0.247615090 0.498049950 0.078983750
0.997747780 0.747878250 0.078769090
0.747876470 0.248302250 0.078927570
0.747533290 0.998445830 0.078871090
0.497115500 0.248391000 0.078907880
0.997676940 0.998696460 0.078733010
0.330272190 0.331532880 0.157099620
0.081461180 0.581175210 0.156918850
0.082403890 0.332088600 0.158147190
0.831038770 0.581006500 0.156688780
0.581305260 0.081420940 0.156622210
0.581488300 0.831191210 0.156602150
0.331374420 0.080711320 0.156758720
0.831268560 0.831684830 0.156326720
0.581549690 0.580633230 0.156756490
0.582047480 0.330398330 0.156198830
0.331560790 0.581820170 0.156256370
0.832017460 0.330797600 0.156568710
0.330970070 0.831411820 0.156578150
0.081240380 0.081657080 0.156587790
0.080459730 0.832344630 0.156073260
0.831418880 0.081399520 0.156705170
0.416335060 0.413421520 0.233610680
0.415897130 0.162079970 0.235722740
0.162832230 0.415786600 0.237993580
0.665817960 0.163106310 0.236143630
0.164340240 0.667378640 0.234607490
0.914676690 0.914530410 0.235844760
0.912568940 0.666042890 0.235254040
0.664933790 0.913892630 0.235795640
0.165308300 0.162564250 0.236030880
0.913437050 0.414082020 0.235993280
0.915023060 0.163801020 0.235910780
0.665878400 0.413883300 0.235909050
0.415181240 0.913450910 0.235853180
0.415762810 0.664711370 0.236212160
0.165163770 0.914151900 0.235741400
0.664583460 0.664008250 0.235929560
0.506378090 0.366473380 0.322337470
0.418570360 0.530036400 0.315444790
0.252779260 0.456696230 0.321373430
0.094062900 0.563059560 0.319991820
0.411781010 0.446012660 0.323207780
0.160554560 0.463060400 0.317542330
0.563513890 0.446520080 0.400740240
0.302271480 0.575536990 0.411781840
0.435571650 0.446415420 0.411329210
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 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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)
0.66403092 0.66518937 0.99994039
0.41426336 0.91495166 0.99983936
0.41425370 0.66524834 0.99999419
0.16417862 0.91515694 0.99975302
0.91431102 0.41497169 0.00011393
0.91414413 0.16517207 0.99990388
0.66430377 0.41501483 0.99982291
0.16414110 0.16528259 0.00011758
0.91406839 0.91526655 0.99983598
0.91403976 0.66512417 0.00000993
0.66420189 0.91507339 0.99982653
0.16419635 0.66520682 0.00001006
0.66440683 0.16497909 0.99988965
0.41426782 0.41503019 0.99997275
0.41418349 0.16496434 0.00007210
0.16412229 0.41501303 0.00003202
0.74769756 0.74802346 0.07888781
0.74778394 0.49824083 0.07887796
0.49776663 0.74818826 0.07907657
0.99817127 0.49790183 0.07932286
0.49756613 0.99819343 0.07888632
0.24753540 0.24874446 0.07947155
0.24784593 0.99839426 0.07878340
0.99843623 0.24879452 0.07932667
0.49778542 0.49817305 0.07879082
0.24779676 0.74827953 0.07883999
0.24761509 0.49804995 0.07898375
0.99774778 0.74787825 0.07876909
0.74787647 0.24830225 0.07892757
0.74753329 0.99844583 0.07887109
0.49711550 0.24839100 0.07890788
0.99767694 0.99869646 0.07873301
0.33027219 0.33153288 0.15709962
0.08146118 0.58117521 0.15691885
0.08240389 0.33208860 0.15814719
0.83103877 0.58100650 0.15668878
0.58130526 0.08142094 0.15662221
0.58148830 0.83119121 0.15660215
0.33137442 0.08071132 0.15675872
0.83126856 0.83168483 0.15632672
0.58154969 0.58063323 0.15675649
0.58204748 0.33039833 0.15619883
0.33156079 0.58182017 0.15625637
0.83201746 0.33079760 0.15656871
0.33097007 0.83141182 0.15657815
0.08124038 0.08165708 0.15658779
0.08045973 0.83234463 0.15607326
0.83141888 0.08139952 0.15670517
0.41633506 0.41342152 0.23361068
0.41589713 0.16207997 0.23572274
0.16283223 0.41578660 0.23799358
0.66581796 0.16310631 0.23614363
0.16434024 0.66737864 0.23460749
0.91467669 0.91453041 0.23584476
0.91256894 0.66604289 0.23525404
0.66493379 0.91389263 0.23579564
0.16530830 0.16256425 0.23603088
0.91343705 0.41408202 0.23599328
0.91502306 0.16380102 0.23591078
0.66587840 0.41388330 0.23590905
0.41518124 0.91345091 0.23585318
0.41576281 0.66471137 0.23621216
0.16516377 0.91415190 0.23574140
0.66458346 0.66400825 0.23592956
0.50637809 0.36647338 0.32233747
0.41857036 0.53003640 0.31544479
0.25277926 0.45669623 0.32137343
0.09406290 0.56305956 0.31999182
0.41178101 0.44601266 0.32320778
0.16055456 0.46306040 0.31754233
0.56351389 0.44652008 0.40074024
0.30227148 0.57553699 0.41178184
0.43557165 0.44641542 0.41132921
position of ions in cartesian coordinates (Angst):
11.04948798 6.38684022 29.05067892
9.66488480 8.78494203 29.04774375
8.28055991 6.38740642 29.05224194
6.89335835 8.78691304 29.04523537
12.43724921 3.98436595 0.00330994
11.05064729 1.58590571 29.04961821
9.66568306 3.98478016 29.04726584
2.73605163 1.58696687 0.00341598
15.20791859 8.78796546 29.04764555
13.82094947 6.38621419 0.00028849
12.43660300 8.78611083 29.04737101
5.50796900 6.38700776 0.00029227
8.28076513 1.58405280 29.04920480
6.89364473 3.98492764 29.05161905
5.50648231 1.58391118 0.00209468
4.12021121 3.98476288 0.00093026
12.43627823 7.18217478 2.29188106
11.05257847 4.78387766 2.29159489
9.66623266 7.18375711 2.29736499
13.82671844 4.78062274 2.30452031
11.04990082 9.58419095 2.29183777
4.12330254 2.38832909 2.30884011
8.28239131 9.58611923 2.28884770
12.44874219 2.38880974 2.30463100
8.28049424 4.78322687 2.28906326
6.89534775 7.18463344 2.29049177
5.50619850 4.78204492 2.29466835
15.20775496 7.18078054 2.28843196
9.66808240 2.38408319 2.29303618
13.82266080 9.58661438 2.29139530
6.88841267 2.38493533 2.29246414
16.59736770 9.58902081 2.28738374
5.49953047 3.18322515 4.56412269
4.12486747 5.58017517 4.55887088
2.75452011 3.18856091 4.59455712
12.43442375 5.57855529 4.55218679
6.89622596 0.78176615 4.55025277
11.05456909 7.98071299 4.54966998
4.12133408 0.77495271 4.55421872
13.82659412 7.98545250 4.54166808
9.66629415 5.57497133 4.55415393
8.28464852 3.17233172 4.53795256
6.90127205 5.58636777 4.53962424
11.05825393 3.17616533 4.54869847
8.27832155 7.98283119 4.54897273
1.35336586 0.78403346 4.54925279
5.50610954 7.99178760 4.53430445
9.66909183 0.78156049 4.55266296
6.90764643 3.96948194 6.78695343
5.50949190 1.55621680 6.84831386
4.11019670 3.99219034 6.91428724
8.28602853 1.56607124 6.86054173
5.52160367 6.40786057 6.81591316
15.21058199 8.78089739 6.85185884
13.80973551 6.39503532 6.83469700
12.43817202 8.77477372 6.85043178
2.73392327 1.56086663 6.85726607
12.42262775 3.97582375 6.85617370
11.05279155 1.57274152 6.85377688
9.67686825 3.97391574 6.85372662
9.66674191 8.77053253 6.85210346
8.29431459 6.38225068 6.86253269
6.89870922 8.77726311 6.84885598
11.04906646 6.37549965 6.85432248
7.64568981 3.51870764 9.36468057
7.57887770 5.08916400 9.16443160
5.33421087 4.38498566 9.33667289
4.16415828 5.40623709 9.29653378
7.03782348 4.28240697 9.38996518
4.34700433 4.44609147 9.22537020
8.72288355 4.28727898 11.64247005
6.54171392 5.52603959 11.96325515
7.30382060 4.28627408 11.95010515
--------------------------------------------------------------------------------------------------------
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 4698 (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) : 0.4217840E+04 (-0.2538144E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.805777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010562 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166331
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -401084.55697131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38367737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00197955
eigenvalues EBANDS = 2463.71323282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.83964564 eV
energy without entropy = 4217.84162519 energy(sigma->0) = 4217.84030549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323096E+04 (-0.3928041E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.805777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010562 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166331
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -401084.55697131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38367737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00262037
eigenvalues EBANDS = -1859.38236225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.25659025 eV
energy without entropy = -105.25396988 energy(sigma->0) = -105.25571679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3219585E+03 (-0.3007351E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.805777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010562 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166331
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -401084.55697131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38367737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01158903
eigenvalues EBANDS = -2181.35508689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21510549 eV
energy without entropy = -427.22669452 energy(sigma->0) = -427.21896850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8508638E+01 (-0.8408559E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.805777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010562 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166331
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -401084.55697131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38367737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01280021
eigenvalues EBANDS = -2189.86493629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72374372 eV
energy without entropy = -435.73654393 energy(sigma->0) = -435.72801045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2796040E+00 (-0.2789041E+00)
number of electron 674.0000008 magnetization 69.8762304
augmentation part 188.3679229 magnetization 53.6241539
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.805777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99375E+01 rms(broyden)= 0.99371E+01
rms(prec ) = 0.10012E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64166331
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -401084.55697131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38367737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01288706
eigenvalues EBANDS = -2190.14462715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.00334772 eV
energy without entropy = -436.01623478 energy(sigma->0) = -436.00764341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4752661E+02 (-0.1100012E+02)
number of electron 674.0000009 magnetization 67.0479280
augmentation part 199.4159616 magnetization 50.6870580
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.766806 electrons x Angstroem
Tr[quadrupol] -14394.214606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017202 eV
added-field ion interaction 36.440665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71656E+01 rms(broyden)= 0.71650E+01
rms(prec ) = 0.76493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.07568873
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400234.12750616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92402252
PAW double counting = 52064.22992832 -50356.05356927
entropy T*S EENTRO = 0.02092547
eigenvalues EBANDS = -2944.35433120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47674230 eV
energy without entropy = -388.49766777 energy(sigma->0) = -388.48371746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.3829530E+03 (-0.4049584E+02)
number of electron 674.0000008 magnetization 65.4447962
augmentation part 182.2318152 magnetization 48.1419383
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.250204 electrons x Angstroem
Tr[quadrupol] -14407.147574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.142856 eV
added-field ion interaction -241.081608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14485E+02 rms(broyden)= 0.14484E+02
rms(prec ) = 0.19364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
1.0806 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1111.42776159
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -401104.84148519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52815065
PAW double counting = 56056.12214583 -54381.65092267
entropy T*S EENTRO = 0.00800017
eigenvalues EBANDS = -2136.83149654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.42974687 eV
energy without entropy = -771.43774704 energy(sigma->0) = -771.43241359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) : 0.2753483E+03 (-0.1118022E+02)
number of electron 674.0000008 magnetization 62.6725931
augmentation part 196.2318639 magnetization 50.1588423
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.440142 electrons x Angstroem
Tr[quadrupol] -14410.472957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174194 eV
added-field ion interaction 94.120673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90627E+01 rms(broyden)= 0.90623E+01
rms(prec ) = 0.10298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.4105 0.3346 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.59870461
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400820.42015011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81415247
PAW double counting = 58011.45707933 -56361.51050887
entropy T*S EENTRO = -0.00536220
eigenvalues EBANDS = -2457.82344809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.08143355 eV
energy without entropy = -496.07607135 energy(sigma->0) = -496.07964615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.8622147E+02 (-0.6738732E+01)
number of electron 674.0000009 magnetization 60.2842112
augmentation part 200.7900404 magnetization 48.5436333
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.206868 electrons x Angstroem
Tr[quadrupol] -14388.386576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction -9.213719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54506E+01 rms(broyden)= 0.54504E+01
rms(prec ) = 0.71308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.7137 0.6110 0.3887 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.43725405
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400202.13593036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04964194
PAW double counting = 60691.70239724 -59070.71788306
entropy T*S EENTRO = -0.00931522
eigenvalues EBANDS = -2861.99422446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85996058 eV
energy without entropy = -409.85064536 energy(sigma->0) = -409.85685551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.1786361E+02 (-0.4096066E+01)
number of electron 674.0000009 magnetization 58.6131333
augmentation part 200.2148933 magnetization 43.6321318
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.086590 electrons x Angstroem
Tr[quadrupol] -14411.506550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127373 eV
added-field ion interaction -61.806725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42387E+01 rms(broyden)= 0.42383E+01
rms(prec ) = 0.59704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
1.8652 0.6380 0.4116 0.4116 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.71812691
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400761.21893144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24678051
PAW double counting = 61193.75668377 -59566.20651999
entropy T*S EENTRO = 0.00226721
eigenvalues EBANDS = -2240.10285997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.99635371 eV
energy without entropy = -391.99862093 energy(sigma->0) = -391.99710945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.1951516E+01 (-0.2344117E+01)
number of electron 674.0000009 magnetization 56.8860530
augmentation part 199.4952731 magnetization 41.2465337
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.402238 electrons x Angstroem
Tr[quadrupol] -14422.558098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004733 eV
added-field ion interaction -14.314905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46307E+01 rms(broyden)= 0.46305E+01
rms(prec ) = 0.59333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
2.1571 0.7330 0.4178 0.4178 0.1281 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33258696
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400978.42670619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90809717
PAW double counting = 61672.09685556 -60046.16908823
entropy T*S EENTRO = -0.00355650
eigenvalues EBANDS = -2068.59112600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04483794 eV
energy without entropy = -390.04128144 energy(sigma->0) = -390.04365244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9972
total energy-change (2. order) : 0.1396231E+02 (-0.7603590E+00)
number of electron 674.0000009 magnetization 55.9226275
augmentation part 200.5207890 magnetization 39.9868579
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.270453 electrons x Angstroem
Tr[quadrupol] -14414.349794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002140 eV
added-field ion interaction 11.238789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28777E+01 rms(broyden)= 0.28767E+01
rms(prec ) = 0.36351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.0646 0.6356 0.6356 0.3755 0.3755 0.1272 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88887421
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400787.92303162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81848231
PAW double counting = 62401.33184206 -60784.40066141
entropy T*S EENTRO = 0.00854651
eigenvalues EBANDS = -2260.61468020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.08252883 eV
energy without entropy = -376.09107534 energy(sigma->0) = -376.08537767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.5188748E+00 (-0.3020581E+00)
number of electron 674.0000009 magnetization 55.2377268
augmentation part 200.8927380 magnetization 39.0796315
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.413384 electrons x Angstroem
Tr[quadrupol] -14409.868058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004999 eV
added-field ion interaction 12.244807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23696E+01 rms(broyden)= 0.23696E+01
rms(prec ) = 0.30849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
2.0911 0.5277 0.5277 0.5972 0.3827 0.3827 0.1275 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89203276
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400690.54165893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64979887
PAW double counting = 62157.79107238 -60538.87329717
entropy T*S EENTRO = 0.00036820
eigenvalues EBANDS = -2359.29006940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56365398 eV
energy without entropy = -375.56402218 energy(sigma->0) = -375.56377672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.9791251E+00 (-0.1384474E+00)
number of electron 674.0000009 magnetization 53.8441526
augmentation part 200.9420070 magnetization 38.2060611
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.407829 electrons x Angstroem
Tr[quadrupol] -14406.840671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004866 eV
added-field ion interaction 9.646665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15655E+01 rms(broyden)= 0.15654E+01
rms(prec ) = 0.18530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
2.1416 0.7554 0.7554 0.6437 0.3896 0.3896 0.1274 0.2416 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.29402465
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400631.04891347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.79719249
PAW double counting = 62188.02982615 -60569.43104137
entropy T*S EENTRO = -0.01341605
eigenvalues EBANDS = -2413.02030056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.58452886 eV
energy without entropy = -374.57111281 energy(sigma->0) = -374.58005684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.3050496E+01 (-0.1199668E+00)
number of electron 674.0000009 magnetization 51.7983235
augmentation part 201.0727242 magnetization 35.8769321
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.436595 electrons x Angstroem
Tr[quadrupol] -14402.077553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005576 eV
added-field ion interaction 10.327070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12810E+01 rms(broyden)= 0.12808E+01
rms(prec ) = 0.14535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.0959 0.8915 0.8915 0.5541 0.5541 0.3686 0.3686 0.1274 0.2270 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97371850
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400540.52718105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.74007738
PAW double counting = 62288.14300197 -60670.63237403
entropy T*S EENTRO = -0.00881112
eigenvalues EBANDS = -2503.13155580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63502486 eV
energy without entropy = -377.62621374 energy(sigma->0) = -377.63208782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.5687545E+01 (-0.1292577E+00)
number of electron 674.0000009 magnetization 49.2778445
augmentation part 200.9127932 magnetization 34.1189234
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.480637 electrons x Angstroem
Tr[quadrupol] -14401.561871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006758 eV
added-field ion interaction 27.143299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14453E+01 rms(broyden)= 0.14453E+01
rms(prec ) = 0.17619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
1.8506 1.1348 1.1348 0.6790 0.6790 0.3580 0.3580 0.3666 0.1274 0.2431
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.78876609
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.13039924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.66553036
PAW double counting = 62223.38440979 -60604.07636826
entropy T*S EENTRO = -0.01693065
eigenvalues EBANDS = -2528.74567760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32257022 eV
energy without entropy = -383.30563957 energy(sigma->0) = -383.31692667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.4005086E+01 (-0.1574518E+00)
number of electron 674.0000009 magnetization 47.0308474
augmentation part 200.5171736 magnetization 31.9368664
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.518914 electrons x Angstroem
Tr[quadrupol] -14402.415146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007878 eV
added-field ion interaction 20.015439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96853E+00 rms(broyden)= 0.96850E+00
rms(prec ) = 0.11164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
1.8124 1.8124 0.9414 0.6892 0.6892 0.5656 0.3572 0.3572 0.1274 0.2495
0.2223 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.65978693
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400580.48629125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.98555740
PAW double counting = 62094.48254962 -60472.23733896
entropy T*S EENTRO = -0.00729138
eigenvalues EBANDS = -2481.53272774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.32765609 eV
energy without entropy = -387.32036471 energy(sigma->0) = -387.32522563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.3642110E+01 (-0.8085398E-01)
number of electron 674.0000009 magnetization 44.6012760
augmentation part 200.3908917 magnetization 29.9998854
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.563295 electrons x Angstroem
Tr[quadrupol] -14403.265696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009283 eV
added-field ion interaction 33.491925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68428E+00 rms(broyden)= 0.68426E+00
rms(prec ) = 0.75660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
1.9572 1.9572 0.9600 0.6683 0.6683 0.6071 0.3711 0.3711 0.4276 0.1274
0.2376 0.2338 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.13486794
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400591.68331557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.27444791
PAW double counting = 62078.99205911 -60456.10255826
entropy T*S EENTRO = -0.00949715
eigenvalues EBANDS = -2485.38386981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.96976654 eV
energy without entropy = -390.96026939 energy(sigma->0) = -390.96660082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.3337611E+01 (-0.6226493E-01)
number of electron 674.0000009 magnetization 40.7184823
augmentation part 200.4196094 magnetization 26.8920238
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.614162 electrons x Angstroem
Tr[quadrupol] -14402.841764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011035 eV
added-field ion interaction 38.348783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66366E+00 rms(broyden)= 0.66365E+00
rms(prec ) = 0.75620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.1726 2.1726 0.9249 0.9249 0.7063 0.7063 0.6538 0.3674 0.3674 0.1274
0.3167 0.2422 0.2253 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.98997347
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400577.68644969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.87103552
PAW double counting = 62106.85540735 -60484.47863550
entropy T*S EENTRO = -0.01428694
eigenvalues EBANDS = -2504.65252066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.30737717 eV
energy without entropy = -394.29309023 energy(sigma->0) = -394.30261486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.3918092E+01 (-0.1413212E+00)
number of electron 674.0000009 magnetization 37.4335193
augmentation part 200.4710900 magnetization 25.0079418
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.638475 electrons x Angstroem
Tr[quadrupol] -14402.569833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011926 eV
added-field ion interaction 41.771852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70143E+00 rms(broyden)= 0.70143E+00
rms(prec ) = 0.81294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
2.3239 2.3239 1.0938 1.0938 0.7028 0.7028 0.5124 0.5124 0.3636 0.3636
0.1274 0.3146 0.2395 0.2235 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.41215130
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400564.34896994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.27812848
PAW double counting = 62092.99280541 -60471.03768129
entropy T*S EENTRO = -0.01782622
eigenvalues EBANDS = -2522.31217593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.22546889 eV
energy without entropy = -398.20764267 energy(sigma->0) = -398.21952682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11683
total energy-change (2. order) :-0.2882499E+01 (-0.1071092E+00)
number of electron 674.0000009 magnetization 34.3952068
augmentation part 200.4158304 magnetization 23.2517474
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.627544 electrons x Angstroem
Tr[quadrupol] -14402.835525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011521 eV
added-field ion interaction 37.312000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66529E+00 rms(broyden)= 0.66529E+00
rms(prec ) = 0.75928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.6605 2.3724 1.2505 1.2505 0.6843 0.6843 0.5995 0.5995 0.3635 0.3635
0.1274 0.3433 0.1836 0.2234 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.95270391
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400570.71023977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.30197051
PAW double counting = 62047.31656104 -60425.27856345
entropy T*S EENTRO = -0.01716484
eigenvalues EBANDS = -2512.48133425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10796756 eV
energy without entropy = -401.09080272 energy(sigma->0) = -401.10224595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.2701583E+01 (-0.8319831E-01)
number of electron 674.0000009 magnetization 29.0982278
augmentation part 200.3214520 magnetization 19.0674147
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.553938 electrons x Angstroem
Tr[quadrupol] -14403.367490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008977 eV
added-field ion interaction 27.977370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62309E+00 rms(broyden)= 0.62308E+00
rms(prec ) = 0.72025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
3.8535 2.3553 1.3985 1.3985 0.6845 0.6845 0.6631 0.6631 0.4789 0.3648
0.3648 0.1274 0.2985 0.2420 0.1835 0.2251 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.62061878
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400586.06584519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.30902268
PAW double counting = 61979.64593199 -60357.28202869
entropy T*S EENTRO = -0.01593230
eigenvalues EBANDS = -2488.82941733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.80955076 eV
energy without entropy = -403.79361846 energy(sigma->0) = -403.80423999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12737
total energy-change (2. order) :-0.3712737E+01 (-0.1735951E+00)
number of electron 674.0000009 magnetization 25.8289849
augmentation part 200.1176021 magnetization 18.0923314
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.361483 electrons x Angstroem
Tr[quadrupol] -14405.134997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003823 eV
added-field ion interaction 17.178644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65033E+00 rms(broyden)= 0.65032E+00
rms(prec ) = 0.76569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
4.4753 2.5026 1.4417 1.4417 0.6912 0.6912 0.6839 0.6839 0.5728 0.3650
0.3650 0.1274 0.2927 0.2927 0.2375 0.2243 0.1836 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.82704713
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400622.27206851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54245788
PAW double counting = 61853.80421108 -60230.83258274
entropy T*S EENTRO = -0.02330527
eigenvalues EBANDS = -2443.37614708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.52228820 eV
energy without entropy = -407.49898294 energy(sigma->0) = -407.51451978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11725
total energy-change (2. order) :-0.1880009E+01 (-0.6001979E-01)
number of electron 674.0000009 magnetization 24.8492206
augmentation part 200.0225340 magnetization 18.6449111
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.180334 electrons x Angstroem
Tr[quadrupol] -14406.672376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000951 eV
added-field ion interaction 7.493847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64670E+00 rms(broyden)= 0.64670E+00
rms(prec ) = 0.76587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8159
4.4533 2.4835 1.4373 1.4373 0.6907 0.6907 0.6855 0.6855 0.5768 0.3650
0.3650 0.1274 0.2971 0.2971 0.2383 0.2243 0.1838 0.1860 0.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14512086
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400651.05106443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08090955
PAW double counting = 61761.50821850 -60138.12021326
entropy T*S EENTRO = -0.02312526
eigenvalues EBANDS = -2405.75024285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40229760 eV
energy without entropy = -409.37917234 energy(sigma->0) = -409.39458918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.3505982E+00 (-0.7017469E-02)
number of electron 674.0000009 magnetization 24.3954690
augmentation part 200.0028549 magnetization 18.6362417
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.148715 electrons x Angstroem
Tr[quadrupol] -14407.654021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction 11.948122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60749E+00 rms(broyden)= 0.60749E+00
rms(prec ) = 0.70801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
4.4408 2.4664 1.4326 1.4326 0.6913 0.6913 0.6919 0.6919 0.4038 0.5887
0.3650 0.3650 0.1274 0.3006 0.3006 0.2378 0.2244 0.1828 0.1802 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.59970090
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400660.87067672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78330436
PAW double counting = 61735.77504570 -60112.29275259
entropy T*S EENTRO = -0.02385783
eigenvalues EBANDS = -2400.53175891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75289579 eV
energy without entropy = -409.72903796 energy(sigma->0) = -409.74494318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.2861614E+00 (-0.2227436E-02)
number of electron 674.0000009 magnetization 24.4705874
augmentation part 199.9944126 magnetization 18.9454098
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.150472 electrons x Angstroem
Tr[quadrupol] -14408.132033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000662 eV
added-field ion interaction 15.231983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59184E+00 rms(broyden)= 0.59184E+00
rms(prec ) = 0.68065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
4.4352 2.4479 1.4265 1.4265 0.9643 0.6932 0.6932 0.6941 0.6941 0.5979
0.3651 0.3651 0.1274 0.2892 0.2892 0.2601 0.2601 0.2369 0.2243 0.1838
0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.88354612
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400665.15336537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50964687
PAW double counting = 61726.34206898 -60102.84099633
entropy T*S EENTRO = -0.02393177
eigenvalues EBANDS = -2399.56412503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03905723 eV
energy without entropy = -410.01512546 energy(sigma->0) = -410.03107998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.4750336E-01 (-0.3375950E-03)
number of electron 674.0000009 magnetization 25.2642458
augmentation part 199.9938503 magnetization 19.6992367
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.170742 electrons x Angstroem
Tr[quadrupol] -14408.105223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000853 eV
added-field ion interaction 18.812192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58008E+00 rms(broyden)= 0.58008E+00
rms(prec ) = 0.66177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
4.3797 2.4448 1.6810 1.4059 1.4059 0.6946 0.6946 0.7035 0.7035 0.5764
0.3820 0.3820 0.3610 0.3610 0.1274 0.2876 0.2738 0.2380 0.2239 0.1839
0.1844 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.46356490
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400664.62577717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44717355
PAW double counting = 61727.72348425 -60104.22559112
entropy T*S EENTRO = -0.02463599
eigenvalues EBANDS = -2403.65287831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08656060 eV
energy without entropy = -410.06192460 energy(sigma->0) = -410.07834860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) : 0.1401640E+00 (-0.1421534E-02)
number of electron 674.0000009 magnetization 27.6590489
augmentation part 200.0195862 magnetization 21.6903283
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.190845 electrons x Angstroem
Tr[quadrupol] -14407.667482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001066 eV
added-field ion interaction 22.165919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64980E+00 rms(broyden)= 0.64980E+00
rms(prec ) = 0.77383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
4.5468 3.5372 2.5481 1.4067 1.4067 0.6995 0.6995 0.7566 0.7566 0.6227
0.6227 0.5530 0.3644 0.3644 0.1274 0.3091 0.3091 0.2465 0.2465 0.2232
0.1834 0.1910 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.81707914
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400655.23158111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61450105
PAW double counting = 61728.10954406 -60104.58851951
entropy T*S EENTRO = -0.02233606
eigenvalues EBANDS = -2416.45318349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94639663 eV
energy without entropy = -409.92406057 energy(sigma->0) = -409.93895128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15463
total energy-change (2. order) : 0.2653335E+00 (-0.1061668E-01)
number of electron 674.0000009 magnetization 29.1992968
augmentation part 200.0773479 magnetization 22.2137581
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.123569 electrons x Angstroem
Tr[quadrupol] -14405.616102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 9.190466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97238E+00 rms(broyden)= 0.97238E+00
rms(prec ) = 0.12587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
4.4355 4.5186 2.5918 1.4131 1.4131 0.7897 0.7897 0.6966 0.6966 0.6289
0.6289 0.5443 0.3645 0.3645 0.1274 0.3014 0.3014 0.2462 0.2462 0.2226
0.2023 0.1834 0.1753 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.84224477
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400630.85922936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42275713
PAW double counting = 61700.55071797 -60076.77385392
entropy T*S EENTRO = -0.02498171
eigenvalues EBANDS = -2428.64681730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68106313 eV
energy without entropy = -409.65608142 energy(sigma->0) = -409.67273589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12720
total energy-change (2. order) : 0.1292452E+01 (-0.2345505E-02)
number of electron 674.0000009 magnetization 27.8924553
augmentation part 200.0870548 magnetization 20.1503450
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.141980 electrons x Angstroem
Tr[quadrupol] -14404.748822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction 7.594480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10198E+01 rms(broyden)= 0.10198E+01
rms(prec ) = 0.13335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
4.7916 4.4790 2.5955 1.4152 1.4152 0.7778 0.7778 0.6968 0.6968 0.6374
0.6374 0.5403 0.3645 0.3645 0.2987 0.2987 0.1274 0.2444 0.2444 0.2229
0.1834 0.1932 0.1776 0.1789 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.24611595
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400621.05492817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86916200
PAW double counting = 61701.86616095 -60077.97515769
entropy T*S EENTRO = -0.03117734
eigenvalues EBANDS = -2437.11688601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38861101 eV
energy without entropy = -408.35743367 energy(sigma->0) = -408.37821856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.2200864E+00 (-0.1417842E-02)
number of electron 674.0000009 magnetization 29.5948113
augmentation part 200.0852986 magnetization 22.5690529
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.094430 electrons x Angstroem
Tr[quadrupol] -14405.040897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 4.205806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10587E+01 rms(broyden)= 0.10587E+01
rms(prec ) = 0.13825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
5.9557 4.5418 2.4991 1.4192 1.4192 0.7278 0.7278 0.6947 0.6947 0.6672
0.6672 0.5817 0.5817 0.5489 0.3643 0.3643 0.1274 0.3111 0.3111 0.2485
0.2485 0.2233 0.2049 0.1835 0.1878 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85777016
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400626.18137249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65156737
PAW double counting = 61688.53081130 -60064.66595267
entropy T*S EENTRO = -0.02865853
eigenvalues EBANDS = -2428.58096184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60869741 eV
energy without entropy = -408.58003888 energy(sigma->0) = -408.59914457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12417
total energy-change (2. order) : 0.7400117E+00 (-0.1940130E-02)
number of electron 674.0000009 magnetization 32.0479701
augmentation part 200.0822244 magnetization 24.0147983
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.142598 electrons x Angstroem
Tr[quadrupol] -14404.727253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000595 eV
added-field ion interaction 6.351159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97856E+00 rms(broyden)= 0.97856E+00
rms(prec ) = 0.12712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
8.8375 5.7480 2.2558 1.4684 1.4684 1.1280 1.1280 0.6915 0.6915 0.7455
0.7455 0.7507 0.5536 0.5536 0.3643 0.3643 0.1274 0.3287 0.3287 0.2985
0.2461 0.2461 0.2236 0.1891 0.1834 0.1764 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.00278975
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400623.62012405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39382782
PAW double counting = 61718.42988296 -60094.66456494
entropy T*S EENTRO = -0.02988211
eigenvalues EBANDS = -2433.18871443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86868570 eV
energy without entropy = -407.83880359 energy(sigma->0) = -407.85872500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17218
total energy-change (2. order) :-0.2518454E+00 (-0.5620329E-01)
number of electron 674.0000009 magnetization 38.4977320
augmentation part 200.0808057 magnetization 29.0166381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.160789 electrons x Angstroem
Tr[quadrupol] -14405.324303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000756 eV
added-field ion interaction 6.201928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78189E+00 rms(broyden)= 0.78188E+00
rms(prec ) = 0.93908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
14.0415 5.9990 2.2294 1.5034 1.5034 1.2300 1.2300 0.8082 0.8082 0.6911
0.6911 0.6698 0.5699 0.5699 0.3643 0.3643 0.3583 0.3583 0.1274 0.3088
0.2769 0.2439 0.2439 0.2234 0.1895 0.1833 0.1800 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.85339733
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400635.40425634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.43529466
PAW double counting = 61765.89585249 -60142.85200760
entropy T*S EENTRO = -0.01200231
eigenvalues EBANDS = -2420.84490866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12053115 eV
energy without entropy = -408.10852884 energy(sigma->0) = -408.11653038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16407
total energy-change (2. order) : 0.3272665E+00 (-0.2385316E-01)
number of electron 674.0000009 magnetization 28.7359139
augmentation part 200.0420371 magnetization 18.3523455
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.276134 electrons x Angstroem
Tr[quadrupol] -14404.121228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002231 eV
added-field ion interaction 9.827096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97843E+00 rms(broyden)= 0.97842E+00
rms(prec ) = 0.10412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
7.4470 7.7682 2.2114 1.5435 1.5435 1.0793 1.0793 0.6915 0.6915 0.7753
0.7753 0.7702 0.4683 0.5537 0.5537 0.3643 0.3643 0.4068 0.3633 0.1274
0.3076 0.2795 0.2448 0.2448 0.2235 0.1894 0.1834 0.1789 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.47709036
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400618.61375792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.26059720
PAW double counting = 61831.09762222 -60208.41000479
entropy T*S EENTRO = 0.00320124
eigenvalues EBANDS = -2441.41611222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.79326462 eV
energy without entropy = -407.79646586 energy(sigma->0) = -407.79433170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16714
total energy-change (2. order) :-0.2979269E+01 (-0.4201756E-01)
number of electron 674.0000009 magnetization 24.6008871
augmentation part 200.0258705 magnetization 16.0933946
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.024892 electrons x Angstroem
Tr[quadrupol] -14407.818531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.737327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62064E+00 rms(broyden)= 0.62063E+00
rms(prec ) = 0.69972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
8.6325 6.5490 2.2093 1.5979 1.5979 0.9399 0.9593 0.9593 0.8864 0.8864
0.6912 0.6912 0.5961 0.5961 0.5561 0.5561 0.3643 0.3643 0.1274 0.3514
0.3349 0.2984 0.2667 0.2452 0.2452 0.2235 0.1895 0.1834 0.1785 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38953438
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400671.86192704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71695300
PAW double counting = 61732.29417126 -60109.21068860
entropy T*S EENTRO = -0.01059676
eigenvalues EBANDS = -2378.89807870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77253317 eV
energy without entropy = -410.76193641 energy(sigma->0) = -410.76900091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16105
total energy-change (2. order) :-0.1589851E+01 (-0.1987049E-01)
number of electron 674.0000009 magnetization 20.0531076
augmentation part 199.9448932 magnetization 12.9994123
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.131465 electrons x Angstroem
Tr[quadrupol] -14410.490256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction -8.993248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51639E+00 rms(broyden)= 0.51638E+00
rms(prec ) = 0.53647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
9.8524 3.5469 2.2137 2.2010 1.6368 1.6368 1.0198 1.0198 0.9016 0.9016
0.6905 0.6905 0.6079 0.6079 0.5400 0.5400 0.4731 0.3643 0.3643 0.1274
0.3449 0.3128 0.2953 0.2458 0.2458 0.2235 0.2398 0.1894 0.1834 0.1787
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65847140
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400716.22578581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03244366
PAW double counting = 61696.84284253 -60073.60773825
entropy T*S EENTRO = -0.02057888
eigenvalues EBANDS = -2324.85013781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36238387 eV
energy without entropy = -412.34180499 energy(sigma->0) = -412.35552424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16089
total energy-change (2. order) :-0.1671571E+01 (-0.1930894E-01)
number of electron 674.0000009 magnetization 11.8990579
augmentation part 199.8994913 magnetization 6.9033183
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.378167 electrons x Angstroem
Tr[quadrupol] -14413.288320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004184 eV
added-field ion interaction -16.843203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56907E+00 rms(broyden)= 0.56905E+00
rms(prec ) = 0.58393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
12.3034 2.7624 2.7624 2.1903 1.7158 1.7158 1.1199 1.1199 0.9019 0.9019
0.6904 0.6904 0.6117 0.6117 0.5968 0.5968 0.4998 0.3643 0.3643 0.3402
0.3402 0.1274 0.3000 0.2645 0.2456 0.2456 0.2235 0.1834 0.1738 0.1785
0.1894 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.80483880
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400750.67324112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26820988
PAW double counting = 61664.55916424 -60041.35462886
entropy T*S EENTRO = -0.02800690
eigenvalues EBANDS = -2282.41838987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03395454 eV
energy without entropy = -414.00594764 energy(sigma->0) = -414.02461891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16493
total energy-change (2. order) :-0.1542925E+01 (-0.3271498E-01)
number of electron 674.0000009 magnetization 8.9402472
augmentation part 199.7693679 magnetization 6.9294183
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.610151 electrons x Angstroem
Tr[quadrupol] -14416.190047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010891 eV
added-field ion interaction -43.559671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56206E+00 rms(broyden)= 0.56185E+00
rms(prec ) = 0.59913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
13.7546 2.6802 2.6802 2.2755 1.7566 1.7566 1.0901 1.0901 0.8940 0.8940
0.6905 0.6905 0.6416 0.6416 0.5895 0.5895 0.5154 0.3643 0.3643 0.3567
0.3567 0.1274 0.2939 0.2850 0.2234 0.2515 0.2421 0.2421 0.1894 0.1834
0.1785 0.1739 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.08166350
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400792.30325869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60609500
PAW double counting = 61601.50855015 -59978.42960180
entropy T*S EENTRO = 0.00502441
eigenvalues EBANDS = -2213.85345128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57687942 eV
energy without entropy = -415.58190383 energy(sigma->0) = -415.57855423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14094
total energy-change (2. order) :-0.4211216E+00 (-0.4859879E-02)
number of electron 674.0000009 magnetization 7.2892091
augmentation part 199.9201834 magnetization 5.8858100
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.620695 electrons x Angstroem
Tr[quadrupol] -14416.337491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011271 eV
added-field ion interaction -51.720133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44681E+00 rms(broyden)= 0.44675E+00
rms(prec ) = 0.49399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
15.4518 2.6104 2.6104 2.1210 1.8200 1.8200 1.1490 1.1490 0.8416 0.8416
0.6959 0.6959 0.6748 0.6748 0.5857 0.5857 0.4979 0.4116 0.4116 0.3643
0.3643 0.1274 0.3332 0.3332 0.2946 0.2538 0.2470 0.2470 0.2235 0.1894
0.1834 0.1738 0.1788 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.92082131
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400788.33477705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13385462
PAW double counting = 61559.13584404 -59935.97824837
entropy T*S EENTRO = 0.01328433
eigenvalues EBANDS = -2209.69687920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99800102 eV
energy without entropy = -416.01128535 energy(sigma->0) = -416.00242913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.6779902E-01 (-0.1882708E-02)
number of electron 674.0000009 magnetization 7.5084196
augmentation part 199.9206632 magnetization 6.3162469
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.662864 electrons x Angstroem
Tr[quadrupol] -14416.742716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012854 eV
added-field ion interaction -57.211685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38501E+00 rms(broyden)= 0.38501E+00
rms(prec ) = 0.43863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
15.8547 2.6716 2.6716 2.0889 2.0889 1.6158 1.3043 1.3043 0.9238 0.9238
0.7315 0.7315 0.6891 0.6891 0.5794 0.5794 0.5660 0.5497 0.5497 0.3643
0.3643 0.1274 0.3393 0.3393 0.2904 0.2904 0.2235 0.2470 0.2470 0.2422
0.1894 0.1834 0.1786 0.1740 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.42768577
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400791.48905919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00553002
PAW double counting = 61588.71574384 -59965.94891350
entropy T*S EENTRO = 0.01455662
eigenvalues EBANDS = -2200.59944289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06580004 eV
energy without entropy = -416.08035666 energy(sigma->0) = -416.07065225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.1830099E+00 (-0.1444610E-02)
number of electron 674.0000009 magnetization 6.4216098
augmentation part 199.9630196 magnetization 5.2640816
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.653437 electrons x Angstroem
Tr[quadrupol] -14416.418874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012491 eV
added-field ion interaction -56.397983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34900E+00 rms(broyden)= 0.34898E+00
rms(prec ) = 0.38430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
17.4326 2.5832 2.5832 2.3962 2.3962 1.4669 1.4669 1.3829 0.8092 0.8092
0.9034 0.9034 0.6902 0.6902 0.6245 0.6245 0.6207 0.5244 0.5244 0.3643
0.3643 0.4082 0.1274 0.3482 0.3199 0.2967 0.2803 0.2235 0.2461 0.2461
0.2412 0.1894 0.1834 0.1787 0.1740 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.24175124
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400779.00863581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70636008
PAW double counting = 61638.34875197 -60016.02216008
entropy T*S EENTRO = 0.01439957
eigenvalues EBANDS = -2213.33737622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24880997 eV
energy without entropy = -416.26320954 energy(sigma->0) = -416.25360982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12504
total energy-change (2. order) :-0.3080425E+00 (-0.2241106E-02)
number of electron 674.0000009 magnetization 4.6199826
augmentation part 200.0196524 magnetization 3.6130890
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.642585 electrons x Angstroem
Tr[quadrupol] -14416.056449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012080 eV
added-field ion interaction -55.461367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28804E+00 rms(broyden)= 0.28802E+00
rms(prec ) = 0.31206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
19.2409 2.3938 2.3938 2.4727 2.4727 1.5406 1.5406 1.4360 0.8254 0.8254
0.8405 0.8405 0.6909 0.6909 0.7332 0.7332 0.5555 0.5555 0.5731 0.4859
0.3643 0.3643 0.3498 0.3498 0.1274 0.3069 0.2925 0.2564 0.2456 0.2456
0.2236 0.2274 0.1894 0.1834 0.1787 0.1740 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.17877836
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400757.98304634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21328488
PAW double counting = 61670.74272019 -60048.78094823
entropy T*S EENTRO = 0.01339334
eigenvalues EBANDS = -2234.74913392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55685243 eV
energy without entropy = -416.57024577 energy(sigma->0) = -416.56131687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.1990629E+00 (-0.1400337E-02)
number of electron 674.0000009 magnetization 3.0313530
augmentation part 200.0501359 magnetization 2.2540090
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.640906 electrons x Angstroem
Tr[quadrupol] -14416.087428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012017 eV
added-field ion interaction -53.404266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21945E+00 rms(broyden)= 0.21944E+00
rms(prec ) = 0.24887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
20.8444 2.2502 2.2502 2.5686 2.5686 1.6180 1.5563 1.5563 0.8021 0.8021
0.8884 0.8884 0.6914 0.6914 0.7921 0.7921 0.5905 0.5905 0.5355 0.3643
0.3643 0.4427 0.4427 0.3523 0.1274 0.3146 0.2919 0.2667 0.2456 0.2456
0.2235 0.2322 0.1834 0.1894 0.1995 0.1786 0.1741 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.23594296
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400746.54907896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90082956
PAW double counting = 61668.17533610 -60046.27732070
entropy T*S EENTRO = 0.00878205
eigenvalues EBANDS = -2248.05850563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75591532 eV
energy without entropy = -416.76469737 energy(sigma->0) = -416.75884267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.6385118E-01 (-0.1171923E-02)
number of electron 674.0000009 magnetization 2.6931517
augmentation part 200.0762014 magnetization 2.2029734
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.625740 electrons x Angstroem
Tr[quadrupol] -14415.963107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011455 eV
added-field ion interaction -50.273528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17160E+00 rms(broyden)= 0.17159E+00
rms(prec ) = 0.20554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
21.3196 2.6610 2.6610 2.2196 2.2196 1.6740 1.5415 1.5415 0.9131 0.9131
0.7956 0.7956 0.6917 0.6917 0.7988 0.7988 0.5805 0.5805 0.6005 0.3643
0.3643 0.4190 0.4190 0.1274 0.3551 0.3085 0.3012 0.3012 0.2838 0.2468
0.2468 0.2422 0.2235 0.1894 0.1834 0.1786 0.1737 0.1762 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.36724231
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400733.65888120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73800936
PAW double counting = 61663.00075904 -60041.12114099
entropy T*S EENTRO = 0.00540510
eigenvalues EBANDS = -2263.95925940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81976650 eV
energy without entropy = -416.82517159 energy(sigma->0) = -416.82156819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.6077118E-01 (-0.3009387E-03)
number of electron 674.0000009 magnetization 2.7220135
augmentation part 200.0890089 magnetization 2.3031250
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.621970 electrons x Angstroem
Tr[quadrupol] -14416.426687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011317 eV
added-field ion interaction -33.269144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14730E+00 rms(broyden)= 0.14730E+00
rms(prec ) = 0.17532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
21.4478 2.6817 2.6817 2.1998 2.1998 1.5945 1.5945 1.6410 0.9883 0.9883
0.7791 0.7791 0.8196 0.8196 0.6919 0.6919 0.5918 0.5918 0.6460 0.5446
0.5446 0.3643 0.3643 0.4343 0.3421 0.3421 0.1274 0.3028 0.2967 0.2603
0.2454 0.2454 0.2235 0.2349 0.1894 0.1834 0.1787 0.1738 0.1728 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.37176453
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400722.92164848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62494390
PAW double counting = 61669.17379584 -60047.35481262
entropy T*S EENTRO = 0.00426476
eigenvalues EBANDS = -2291.58694490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88053767 eV
energy without entropy = -416.88480243 energy(sigma->0) = -416.88195926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.1052566E+00 (-0.2977034E-03)
number of electron 674.0000009 magnetization 2.5914397
augmentation part 200.1063862 magnetization 2.1846478
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.576074 electrons x Angstroem
Tr[quadrupol] -14416.192856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009709 eV
added-field ion interaction -22.220204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14556E+00 rms(broyden)= 0.14556E+00
rms(prec ) = 0.17666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
21.8017 2.7809 2.7809 2.1646 2.1646 1.9072 1.9072 1.4861 1.1193 1.1193
0.9220 0.9220 0.7850 0.7850 0.6906 0.6906 0.6713 0.6713 0.5528 0.5528
0.5530 0.5530 0.3643 0.3643 0.3585 0.3585 0.1274 0.3135 0.2937 0.2768
0.2235 0.2544 0.2442 0.2442 0.2388 0.1894 0.1834 0.1787 0.1740 0.1726
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.42231282
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400706.50033092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46149621
PAW double counting = 61677.74454914 -60055.99799939
entropy T*S EENTRO = 0.00407953
eigenvalues EBANDS = -2318.92800095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98579427 eV
energy without entropy = -416.98987380 energy(sigma->0) = -416.98715411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12464
total energy-change (2. order) :-0.7567570E-01 (-0.9609521E-03)
number of electron 674.0000009 magnetization 2.2759328
augmentation part 200.1382299 magnetization 1.9021905
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.465170 electrons x Angstroem
Tr[quadrupol] -14414.700094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006330 eV
added-field ion interaction -15.166647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13204E+00 rms(broyden)= 0.13204E+00
rms(prec ) = 0.16303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
22.1073 3.0411 3.0411 2.1571 2.1571 1.8616 1.8616 1.4972 1.2014 1.2014
0.9280 0.9280 0.7888 0.7888 0.6908 0.6908 0.6807 0.6807 0.5888 0.5888
0.5397 0.5008 0.5008 0.3643 0.3643 0.1274 0.3488 0.3488 0.3130 0.2981
0.2760 0.2235 0.2456 0.2456 0.2480 0.2364 0.1894 0.1834 0.1787 0.1740
0.1725 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.47924841
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400668.64048181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24833198
PAW double counting = 61687.08276814 -60065.42897344
entropy T*S EENTRO = 0.00344690
eigenvalues EBANDS = -2363.61390944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06146997 eV
energy without entropy = -417.06491686 energy(sigma->0) = -417.06261893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.2434891E-01 (-0.5063553E-03)
number of electron 674.0000009 magnetization 1.9661701
augmentation part 200.1551514 magnetization 1.6332581
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.407334 electrons x Angstroem
Tr[quadrupol] -14413.377998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004854 eV
added-field ion interaction -18.142278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86071E-01 rms(broyden)= 0.86068E-01
rms(prec ) = 0.94606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
22.2758 3.1525 3.1525 2.1546 2.1546 1.9758 1.9758 1.4398 1.3305 1.3305
0.9316 0.9316 0.7920 0.7920 0.6912 0.6912 0.7061 0.7061 0.5943 0.5943
0.5621 0.5381 0.5381 0.3643 0.3643 0.3846 0.1274 0.3526 0.3197 0.3197
0.2971 0.2699 0.2235 0.2501 0.2443 0.2443 0.2373 0.1894 0.1834 0.1787
0.1740 0.1725 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.50509381
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400643.92011154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13106253
PAW double counting = 61691.19563133 -60069.59346727
entropy T*S EENTRO = 0.00271612
eigenvalues EBANDS = -2385.21484316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08581888 eV
energy without entropy = -417.08853500 energy(sigma->0) = -417.08672425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.1174122E+00 (-0.6689606E-03)
number of electron 674.0000009 magnetization 1.8799459
augmentation part 200.1768432 magnetization 1.5831722
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.326096 electrons x Angstroem
Tr[quadrupol] -14411.822130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003111 eV
added-field ion interaction -14.524026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72783E-01 rms(broyden)= 0.72779E-01
rms(prec ) = 0.80512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
22.3009 3.2626 3.2626 2.1547 2.1547 2.1579 2.1579 1.4009 1.4009 1.3374
0.7932 0.7932 0.8972 0.8972 0.6912 0.6912 0.7238 0.7238 0.5714 0.5714
0.5833 0.5833 0.4958 0.4958 0.3643 0.3643 0.1274 0.3641 0.3455 0.3180
0.3180 0.2964 0.2738 0.2235 0.2454 0.2454 0.2462 0.2367 0.1894 0.1834
0.1787 0.1740 0.1725 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.12508804
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400609.99343324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91987019
PAW double counting = 61693.08444166 -60071.52001142
entropy T*S EENTRO = 0.00190048
eigenvalues EBANDS = -2422.62918604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20323103 eV
energy without entropy = -417.20513151 energy(sigma->0) = -417.20386453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) : 0.1651840E-01 (-0.3469839E-03)
number of electron 674.0000009 magnetization 1.5151818
augmentation part 200.1923739 magnetization 1.2266264
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.253776 electrons x Angstroem
Tr[quadrupol] -14410.635421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001884 eV
added-field ion interaction -10.545772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79458E-01 rms(broyden)= 0.79457E-01
rms(prec ) = 0.92899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
22.4656 3.0978 1.8681 1.8681 2.3629 2.3629 1.4449 1.4449 0.9127 0.9127
0.8608 0.8608 0.8170 0.8170 0.6513 0.6513 0.7263 0.5491 0.5491 0.4299
0.4299 0.4373 0.4373 0.3264 0.3264 0.3165 0.1383 0.2955 0.2876 0.2646
0.2556 0.2471 0.2257 0.2257 0.1751 0.1751 0.1868 0.1868 0.1715 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10456967
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400583.64095245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87866399
PAW double counting = 61696.64813831 -60075.12443597
entropy T*S EENTRO = 0.00176524
eigenvalues EBANDS = -2452.86256072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18671264 eV
energy without entropy = -417.18847788 energy(sigma->0) = -417.18730105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.6670283E-01 (-0.2376124E-03)
number of electron 674.0000009 magnetization 0.9538871
augmentation part 200.1963696 magnetization 0.7211250
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.228461 electrons x Angstroem
Tr[quadrupol] -14410.262293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001527 eV
added-field ion interaction -8.812171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50535E-01 rms(broyden)= 0.50533E-01
rms(prec ) = 0.52076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
22.6649 3.3083 3.2520 1.8908 1.8908 2.2596 1.3537 1.3537 0.9250 0.9250
1.0173 0.8684 0.8684 0.7006 0.7006 0.7209 0.7209 0.6557 0.5439 0.5439
0.4281 0.4281 0.4320 0.3605 0.3195 0.3195 0.3174 0.1376 0.2954 0.2747
0.2537 0.2537 0.2464 0.2256 0.2256 0.1740 0.1740 0.1880 0.1855 0.1715
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83852781
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400574.79852073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79774302
PAW double counting = 61696.78225042 -60075.28907015
entropy T*S EENTRO = 0.00181489
eigenvalues EBANDS = -2463.39426001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25341547 eV
energy without entropy = -417.25523035 energy(sigma->0) = -417.25402043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) :-0.1090450E+00 (-0.4055264E-03)
number of electron 674.0000009 magnetization 0.8465149
augmentation part 200.1993961 magnetization 0.6940180
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.179425 electrons x Angstroem
Tr[quadrupol] -14409.303722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction -6.920741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33773E-01 rms(broyden)= 0.33772E-01
rms(prec ) = 0.35796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
22.5318 4.2625 3.1103 1.8893 1.8893 2.3681 1.4683 1.1784 1.1784 0.9549
0.9549 0.8419 0.8419 0.8874 0.7025 0.7025 0.7237 0.7237 0.5882 0.5452
0.5452 0.4452 0.4138 0.4138 0.1430 0.3148 0.3148 0.3268 0.3150 0.2954
0.1717 0.1717 0.1715 0.1766 0.1850 0.1883 0.2707 0.2255 0.2255 0.2534
0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73054292
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400555.38544833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65102640
PAW double counting = 61696.69473850 -60075.20747074
entropy T*S EENTRO = 0.00151752
eigenvalues EBANDS = -2484.65546604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36246046 eV
energy without entropy = -417.36397798 energy(sigma->0) = -417.36296630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.7147903E-01 (-0.4410644E-03)
number of electron 674.0000009 magnetization 0.5923845
augmentation part 200.1942157 magnetization 0.4584538
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.167394 electrons x Angstroem
Tr[quadrupol] -14408.926552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000820 eV
added-field ion interaction -6.456693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30126E-01 rms(broyden)= 0.30125E-01
rms(prec ) = 0.34821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
22.5256 5.4576 3.1144 2.4611 1.9054 1.9054 1.3917 1.3917 1.3084 1.1885
0.9091 0.9091 0.8646 0.8646 0.6938 0.6938 0.7194 0.7194 0.6243 0.5553
0.5553 0.4832 0.4133 0.4133 0.3614 0.1581 0.1581 0.3174 0.3174 0.3238
0.2917 0.2917 0.1692 0.1717 0.1758 0.1843 0.1898 0.2708 0.2272 0.2272
0.2537 0.2421 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19471277
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400547.98853832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57345914
PAW double counting = 61704.89414978 -60083.43082821
entropy T*S EENTRO = 0.00130527
eigenvalues EBANDS = -2492.48629920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43393949 eV
energy without entropy = -417.43524476 energy(sigma->0) = -417.43437458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.5799487E-01 (-0.4820525E-03)
number of electron 674.0000009 magnetization 0.3075768
augmentation part 200.1898405 magnetization 0.2295157
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.167522 electrons x Angstroem
Tr[quadrupol] -14408.700033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction -6.461637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28068E-01 rms(broyden)= 0.28067E-01
rms(prec ) = 0.33745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
22.7079 6.1706 3.0901 1.9516 1.9516 2.3612 1.6810 1.6810 1.1789 1.1789
0.8844 0.8844 0.8639 0.8639 0.6873 0.6873 0.7348 0.7348 0.6100 0.6100
0.5566 0.5566 0.4338 0.4338 0.3837 0.1610 0.1610 0.3539 0.3244 0.3244
0.1700 0.1718 0.1757 0.1842 0.1899 0.2919 0.2919 0.2939 0.2276 0.2276
0.2684 0.2406 0.2464 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18976708
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400543.11350366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51053567
PAW double counting = 61710.68401589 -60089.23010488
entropy T*S EENTRO = 0.00103230
eigenvalues EBANDS = -2497.34177606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49193436 eV
energy without entropy = -417.49296666 energy(sigma->0) = -417.49227846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11231
total energy-change (2. order) :-0.4195953E-01 (-0.2128274E-03)
number of electron 674.0000009 magnetization 0.0681143
augmentation part 200.1902933 magnetization 0.0472832
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.171444 electrons x Angstroem
Tr[quadrupol] -14408.522762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction -6.612888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18485E-01 rms(broyden)= 0.18483E-01
rms(prec ) = 0.19309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
17.9183 4.8226 2.1287 2.1287 2.5602 2.5602 1.5962 1.5962 0.7696 0.7696
0.8353 0.8353 0.9012 0.9012 0.6688 0.5652 0.5652 0.5723 0.5723 0.6108
0.5416 0.0569 0.4042 0.3851 0.3383 0.3193 0.3193 0.1747 0.1705 0.1712
0.1896 0.2074 0.2074 0.2879 0.2840 0.2670 0.2305 0.2496 0.2454 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.03847802
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400539.67472312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46303287
PAW double counting = 61708.47841208 -60087.00375101
entropy T*S EENTRO = 0.00104961
eigenvalues EBANDS = -2500.64449163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53389389 eV
energy without entropy = -417.53494350 energy(sigma->0) = -417.53424376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11091
total energy-change (2. order) :-0.2942612E-01 (-0.1154230E-03)
number of electron 674.0000009 magnetization -0.0177553
augmentation part 200.1917088 magnetization 0.0049908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172121 electrons x Angstroem
Tr[quadrupol] -14408.313171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000867 eV
added-field ion interaction -6.639018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18066E-01 rms(broyden)= 0.18065E-01
rms(prec ) = 0.21387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
18.3056 5.7668 2.1303 2.1303 2.5443 2.5443 1.6917 1.6917 0.9667 0.9667
0.9208 0.9208 0.6833 0.6833 0.7078 0.7078 0.7002 0.6350 0.5363 0.5363
0.5607 0.0565 0.4559 0.3860 0.3536 0.3536 0.3212 0.1746 0.1702 0.1712
0.1897 0.2049 0.2079 0.3032 0.2891 0.2753 0.2303 0.2556 0.2556 0.2382
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01234029
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.10416362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43166115
PAW double counting = 61706.09320440 -60084.59729310
entropy T*S EENTRO = 0.00089486
eigenvalues EBANDS = -2504.20806327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56332001 eV
energy without entropy = -417.56421487 energy(sigma->0) = -417.56361830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.4681655E-01 (-0.1756311E-03)
number of electron 674.0000009 magnetization -0.1097820
augmentation part 200.1926225 magnetization -0.0719561
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.168940 electrons x Angstroem
Tr[quadrupol] -14407.954580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction -6.516336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25598E-01 rms(broyden)= 0.25597E-01
rms(prec ) = 0.35412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
19.0268 6.6286 2.0606 2.0606 2.5463 2.5463 1.4859 1.4859 1.4742 1.0682
0.9655 0.9655 0.7070 0.7070 0.7407 0.7407 0.7024 0.6660 0.5370 0.5370
0.5485 0.0553 0.4860 0.4366 0.3855 0.3488 0.3344 0.3214 0.1746 0.1712
0.1705 0.1897 0.2052 0.2052 0.3007 0.2872 0.2715 0.2311 0.2499 0.2499
0.2450 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13505428
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400530.01489039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38369108
PAW double counting = 61706.88168036 -60085.38546439
entropy T*S EENTRO = 0.00092748
eigenvalues EBANDS = -2510.41923427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61013656 eV
energy without entropy = -417.61106403 energy(sigma->0) = -417.61044572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.5640582E-01 (-0.1028275E-03)
number of electron 674.0000009 magnetization -0.1960120
augmentation part 200.1938678 magnetization -0.1426769
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.164225 electrons x Angstroem
Tr[quadrupol] -14407.466904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000789 eV
added-field ion interaction -11.724268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14263E-01 rms(broyden)= 0.14263E-01
rms(prec ) = 0.19294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
19.8755 7.2666 2.0563 2.0563 2.4910 2.4910 2.2519 1.5910 1.5910 0.9591
0.9591 0.9990 0.7059 0.7059 0.7215 0.7215 0.7626 0.6449 0.5595 0.5595
0.5863 0.5496 0.0557 0.4741 0.3893 0.3752 0.3581 0.3230 0.1746 0.1704
0.1712 0.1898 0.2051 0.2051 0.3096 0.2991 0.2874 0.2703 0.2310 0.2498
0.2498 0.2450 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.92716827
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400526.81740960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32940069
PAW double counting = 61708.09142995 -60086.60494891
entropy T*S EENTRO = 0.00101142
eigenvalues EBANDS = -2508.40129349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66654238 eV
energy without entropy = -417.66755380 energy(sigma->0) = -417.66687952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.3851572E-01 (-0.3330168E-04)
number of electron 674.0000009 magnetization -0.1768480
augmentation part 200.1941887 magnetization -0.1141861
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.166967 electrons x Angstroem
Tr[quadrupol] -14407.314382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction -13.912712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12028E-01 rms(broyden)= 0.12028E-01
rms(prec ) = 0.13124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
20.0211 7.4591 2.0587 2.0587 2.4554 2.4554 2.4702 1.6692 1.6692 0.9616
0.9616 0.9998 0.7204 0.7204 0.8097 0.8097 0.7655 0.6311 0.6311 0.5305
0.5305 0.5732 0.0558 0.4878 0.4393 0.3893 0.3741 0.3294 0.3254 0.1746
0.1712 0.1703 0.1902 0.2047 0.2047 0.3101 0.2914 0.2878 0.2698 0.2313
0.2486 0.2486 0.2450 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73869765
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400526.28851212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29427064
PAW double counting = 61707.08612403 -60085.59921767
entropy T*S EENTRO = 0.00112364
eigenvalues EBANDS = -2506.74564357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70505810 eV
energy without entropy = -417.70618175 energy(sigma->0) = -417.70543265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9577
total energy-change (2. order) :-0.1911945E-01 (-0.1288190E-04)
number of electron 674.0000009 magnetization -0.0492130
augmentation part 200.1946245 magnetization 0.0049989
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.174763 electrons x Angstroem
Tr[quadrupol] -14407.341867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction -14.562339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11137E-01 rms(broyden)= 0.11137E-01
rms(prec ) = 0.12777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
14.5188 6.7224 1.8783 1.8783 2.5539 2.2904 1.9155 1.9155 1.3486 0.6863
0.6863 0.8214 0.8214 0.8677 0.6969 0.6648 0.6648 0.5318 0.5318 0.5346
0.5346 0.0505 0.3964 0.3673 0.3279 0.3279 0.1744 0.1702 0.1712 0.1899
0.2030 0.3113 0.2985 0.2828 0.2689 0.2307 0.2354 0.2514 0.2468 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.08899282
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400527.36111777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27765742
PAW double counting = 61705.86635431 -60084.37819059
entropy T*S EENTRO = 0.00110510
eigenvalues EBANDS = -2505.02707813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72417755 eV
energy without entropy = -417.72528265 energy(sigma->0) = -417.72454592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.1154661E-01 (-0.2232510E-04)
number of electron 674.0000009 magnetization 0.0200620
augmentation part 200.1943833 magnetization 0.0444430
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.183358 electrons x Angstroem
Tr[quadrupol] -14407.449172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction -14.184409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84776E-02 rms(broyden)= 0.84774E-02
rms(prec ) = 0.11488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
14.3767 7.9272 1.9745 1.9745 2.6536 2.4944 1.7444 1.7444 1.7395 0.6795
0.6795 0.8033 0.8033 0.8855 0.7129 0.6564 0.6564 0.5320 0.5320 0.5767
0.5538 0.0501 0.4381 0.3725 0.3575 0.3380 0.1744 0.1702 0.1712 0.1900
0.3183 0.3117 0.2021 0.2978 0.2762 0.2685 0.2308 0.2355 0.2518 0.2470
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.46683236
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400529.00362405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26868539
PAW double counting = 61705.66045940 -60084.17325388
entropy T*S EENTRO = 0.00105904
eigenvalues EBANDS = -2503.76398172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73572416 eV
energy without entropy = -417.73678320 energy(sigma->0) = -417.73607717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) :-0.8200372E-02 (-0.1081507E-04)
number of electron 674.0000009 magnetization 0.0284640
augmentation part 200.1927611 magnetization 0.0341894
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.188756 electrons x Angstroem
Tr[quadrupol] -14407.403824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction -16.291514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58053E-02 rms(broyden)= 0.58050E-02
rms(prec ) = 0.75883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
14.0262 8.6247 2.8525 1.9644 1.9644 2.5512 2.0662 1.7563 1.7563 1.0672
0.6996 0.6996 0.7511 0.7511 0.7869 0.6959 0.6959 0.5646 0.5646 0.6165
0.5542 0.5232 0.0474 0.3766 0.3766 0.3405 0.3196 0.3196 0.1746 0.1708
0.1713 0.1885 0.1956 0.2986 0.2770 0.2589 0.2589 0.2664 0.2450 0.2346
0.2346 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.35966933
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400530.30092012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26276194
PAW double counting = 61705.81633990 -60084.32653762
entropy T*S EENTRO = 0.00104055
eigenvalues EBANDS = -2500.36437781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74392453 eV
energy without entropy = -417.74496508 energy(sigma->0) = -417.74427138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8527
total energy-change (2. order) :-0.2839908E-02 (-0.5613281E-05)
number of electron 674.0000009 magnetization -0.0238920
augmentation part 200.1924902 magnetization -0.0245644
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.196415 electrons x Angstroem
Tr[quadrupol] -14407.520984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001129 eV
added-field ion interaction -16.366466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33668E-02 rms(broyden)= 0.33664E-02
rms(prec ) = 0.39931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
14.0026 9.4441 2.9924 2.0186 2.0186 2.5224 2.1245 1.8278 1.8278 1.1244
0.8577 0.8577 0.6578 0.6578 0.8578 0.7440 0.7440 0.5785 0.5785 0.6225
0.0355 0.5438 0.4942 0.4942 0.3821 0.3725 0.3427 0.1746 0.1705 0.1709
0.1880 0.1959 0.3142 0.3142 0.2986 0.2199 0.2738 0.2682 0.2342 0.2342
0.2517 0.2517 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.28463032
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400532.35535438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26247222
PAW double counting = 61704.60874710 -60083.11217482
entropy T*S EENTRO = 0.00104785
eigenvalues EBANDS = -2498.24423202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74676444 eV
energy without entropy = -417.74781229 energy(sigma->0) = -417.74711372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7850
total energy-change (2. order) :-0.2022875E-02 (-0.3871751E-05)
number of electron 674.0000009 magnetization -0.0272114
augmentation part 200.1927518 magnetization -0.0198513
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.201028 electrons x Angstroem
Tr[quadrupol] -14407.602164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001182 eV
added-field ion interaction -16.151123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26884E-02 rms(broyden)= 0.26881E-02
rms(prec ) = 0.28306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
14.4821 9.5448 2.9979 1.9997 1.9997 2.5562 2.3201 1.8350 1.8350 1.2116
0.7388 0.7388 0.9474 0.7944 0.7944 0.7054 0.7054 0.5349 0.5349 0.6372
0.5980 0.5980 0.5398 0.0454 0.4403 0.3864 0.3570 0.3305 0.3180 0.3180
0.2985 0.1747 0.1707 0.1711 0.1886 0.2034 0.2034 0.2742 0.2685 0.2340
0.2340 0.2514 0.2514 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.49991986
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400533.35768533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26033429
PAW double counting = 61703.91015623 -60082.41366333
entropy T*S EENTRO = 0.00109751
eigenvalues EBANDS = -2497.45704583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74878731 eV
energy without entropy = -417.74988482 energy(sigma->0) = -417.74915315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6764
total energy-change (2. order) :-0.5809116E-03 (-0.1253235E-05)
number of electron 674.0000009 magnetization 0.0000502
augmentation part 200.1929118 magnetization 0.0076085
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.202838 electrons x Angstroem
Tr[quadrupol] -14407.642480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001204 eV
added-field ion interaction -15.691362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22527E-02 rms(broyden)= 0.22525E-02
rms(prec ) = 0.25196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
10.8685 5.9094 2.7830 2.2543 1.3916 1.3916 1.6515 1.6515 1.6263 1.6263
0.8617 0.8617 0.7492 0.7492 0.7171 0.7171 0.5053 0.5053 0.6069 0.6069
0.0465 0.5231 0.5074 0.3836 0.3836 0.3527 0.1741 0.1704 0.1709 0.3184
0.3045 0.2995 0.2123 0.2727 0.2656 0.2260 0.2342 0.2342 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.95965932
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400533.65011592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25956370
PAW double counting = 61703.81418620 -60082.31781186
entropy T*S EENTRO = 0.00109719
eigenvalues EBANDS = -2497.62404615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74936822 eV
energy without entropy = -417.75046542 energy(sigma->0) = -417.74973395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6840
total energy-change (2. order) :-0.3539204E-03 (-0.1253095E-05)
number of electron 674.0000009 magnetization -0.0308407
augmentation part 200.1924865 magnetization -0.0287548
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.205250 electrons x Angstroem
Tr[quadrupol] -14407.667819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001232 eV
added-field ion interaction -15.877879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12918E-02 rms(broyden)= 0.12916E-02
rms(prec ) = 0.15980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
11.2872 5.0275 3.2324 1.4994 1.4994 2.2395 1.6455 1.6455 1.7843 1.6478
0.8540 0.8540 0.7746 0.7746 0.7217 0.7217 0.5140 0.5140 0.6754 0.0462
0.6034 0.4968 0.4968 0.4997 0.3816 0.3666 0.1742 0.1698 0.1709 0.3207
0.3103 0.3046 0.2989 0.2101 0.2728 0.2649 0.2253 0.2337 0.2337 0.2473
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.77311444
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400534.37028595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26047261
PAW double counting = 61704.26568675 -60082.77139569
entropy T*S EENTRO = 0.00108960
eigenvalues EBANDS = -2496.71650321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74972214 eV
energy without entropy = -417.75081174 energy(sigma->0) = -417.75008534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6566
total energy-change (2. order) :-0.5334764E-03 (-0.8663678E-06)
number of electron 674.0000009 magnetization -0.0177378
augmentation part 200.1926189 magnetization -0.0100859
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.208356 electrons x Angstroem
Tr[quadrupol] -14407.801765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction -14.253229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18095E-02 rms(broyden)= 0.18092E-02
rms(prec ) = 0.18808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
11.2885 4.8843 3.9198 2.3104 2.3104 1.4556 1.4556 1.6702 1.6702 1.3992
0.9735 0.9735 0.7484 0.7484 0.8226 0.7383 0.7383 0.5243 0.5243 0.0477
0.5630 0.5348 0.5348 0.5040 0.3821 0.3698 0.1741 0.1697 0.1708 0.3310
0.3178 0.3042 0.2988 0.2081 0.2742 0.2636 0.2254 0.2316 0.2316 0.2444
0.2444 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.39772596
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400535.21083321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26023908
PAW double counting = 61703.91911292 -60082.42544478
entropy T*S EENTRO = 0.00108327
eigenvalues EBANDS = -2497.50023816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75025562 eV
energy without entropy = -417.75133889 energy(sigma->0) = -417.75061671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6355
total energy-change (2. order) :-0.1767828E-03 (-0.5250096E-06)
number of electron 674.0000009 magnetization -0.0126955
augmentation part 200.1923049 magnetization -0.0080324
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.210508 electrons x Angstroem
Tr[quadrupol] -14407.860331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -13.772368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11470E-02 rms(broyden)= 0.11467E-02
rms(prec ) = 0.12096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
11.3415 4.6627 4.6627 2.3499 2.3499 1.4216 1.4216 1.6799 1.6799 1.3210
1.2043 1.2043 0.7851 0.7851 0.8679 0.7019 0.7019 0.4990 0.4990 0.5916
0.5916 0.5642 0.0476 0.5141 0.4072 0.3752 0.3474 0.1693 0.1715 0.1772
0.1740 0.2107 0.3214 0.2278 0.2363 0.2363 0.2483 0.2483 0.2630 0.2736
0.3045 0.2936 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.87856113
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400535.91671355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26149000
PAW double counting = 61704.01429777 -60082.52152156
entropy T*S EENTRO = 0.00110046
eigenvalues EBANDS = -2497.27574595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75043240 eV
energy without entropy = -417.75153287 energy(sigma->0) = -417.75079922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4567
total energy-change (2. order) :-0.1652692E-03 (-0.2787014E-06)
number of electron 674.0000009 magnetization -0.0089222
augmentation part 200.1922106 magnetization -0.0054977
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.211374 electrons x Angstroem
Tr[quadrupol] -14407.903006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -13.198344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69084E-03 rms(broyden)= 0.69043E-03
rms(prec ) = 0.76594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
11.3223 4.8701 4.8701 2.3933 2.3933 1.4408 1.4408 1.6684 1.6684 1.4607
1.4607 1.1019 0.7712 0.7712 0.8762 0.6907 0.6907 0.5034 0.5034 0.6094
0.6094 0.6368 0.0468 0.5124 0.4742 0.3978 0.3772 0.3522 0.1692 0.1704
0.1704 0.1743 0.2102 0.3179 0.3047 0.2988 0.2273 0.2365 0.2365 0.2488
0.2488 0.2629 0.2736 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.45257385
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.21190738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26191344
PAW double counting = 61704.04017767 -60082.54740341
entropy T*S EENTRO = 0.00109300
eigenvalues EBANDS = -2497.55514414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75059767 eV
energy without entropy = -417.75169068 energy(sigma->0) = -417.75096201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4403
total energy-change (2. order) :-0.6605031E-04 (-0.1788439E-06)
number of electron 674.0000009 magnetization -0.0066540
augmentation part 200.1920463 magnetization -0.0040150
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.212167 electrons x Angstroem
Tr[quadrupol] -14407.912522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction -13.247898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43181E-03 rms(broyden)= 0.43117E-03
rms(prec ) = 0.46658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
11.1325 6.5362 3.1640 2.2859 1.8881 1.8433 1.5890 1.5890 1.5218 1.0639
0.8192 0.8192 0.7969 0.7969 0.6423 0.6423 0.3761 0.3761 0.5704 0.5198
0.5198 0.0879 0.4713 0.4020 0.3740 0.3740 0.1704 0.1702 0.1702 0.1962
0.3256 0.3019 0.2216 0.2815 0.2782 0.2674 0.2674 0.2383 0.2455 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40301015
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.47176879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26225925
PAW double counting = 61704.04345529 -60082.55037066
entropy T*S EENTRO = 0.00109182
eigenvalues EBANDS = -2497.24644007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75066372 eV
energy without entropy = -417.75175555 energy(sigma->0) = -417.75102766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.6277463E-04 (-0.7034832E-07)
number of electron 674.0000009 magnetization -0.0048444
augmentation part 200.1919873 magnetization -0.0026794
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.212666 electrons x Angstroem
Tr[quadrupol] -14407.885009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001323 eV
added-field ion interaction -13.913562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42465E-03 rms(broyden)= 0.42400E-03
rms(prec ) = 0.51982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
11.1366 6.6845 3.3237 2.2948 2.0435 1.5861 1.5861 1.6907 1.6907 1.1739
0.8219 0.8219 0.8779 0.8400 0.6946 0.6520 0.6520 0.3867 0.3867 0.5239
0.5239 0.0794 0.5006 0.4022 0.3752 0.3752 0.1699 0.1699 0.1704 0.1960
0.3470 0.3228 0.2221 0.3016 0.2383 0.2766 0.2766 0.2455 0.2500 0.2678
0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73733980
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.60344376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26232966
PAW double counting = 61704.01446847 -60082.52101020
entropy T*S EENTRO = 0.00108877
eigenvalues EBANDS = -2496.44959854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75072650 eV
energy without entropy = -417.75181527 energy(sigma->0) = -417.75108942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3785
total energy-change (2. order) :-0.7294820E-04 (-0.7364253E-07)
number of electron 674.0000009 magnetization -0.0043613
augmentation part 200.1919702 magnetization -0.0027077
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.213187 electrons x Angstroem
Tr[quadrupol] -14407.824980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction -15.219776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44056E-03 rms(broyden)= 0.43995E-03
rms(prec ) = 0.60445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
11.1641 6.7357 3.4916 2.3111 2.1810 1.6044 1.6044 1.7227 1.7227 1.2876
1.0424 0.8328 0.8328 0.7770 0.7770 0.6514 0.6421 0.0636 0.5417 0.5417
0.3839 0.3839 0.4956 0.4956 0.4007 0.3746 0.3746 0.1707 0.1698 0.1698
0.1958 0.3305 0.2221 0.2997 0.2997 0.2386 0.2763 0.2763 0.2449 0.2500
0.2663 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.43112017
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.72392868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26238447
PAW double counting = 61703.98041717 -60082.48689693
entropy T*S EENTRO = 0.00108868
eigenvalues EBANDS = -2495.02308363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75079945 eV
energy without entropy = -417.75188813 energy(sigma->0) = -417.75116234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3157
total energy-change (2. order) :-0.3787106E-04 (-0.3554094E-07)
number of electron 674.0000009 magnetization -0.0017696
augmentation part 200.1919907 magnetization -0.0003984
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.213479 electrons x Angstroem
Tr[quadrupol] -14407.796023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction -15.877558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29273E-03 rms(broyden)= 0.29182E-03
rms(prec ) = 0.38052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
11.1592 6.9372 3.4546 2.2857 2.2857 1.6993 1.6993 1.7361 1.7361 1.4795
1.0708 0.8230 0.8230 0.8529 0.8529 0.6600 0.6283 0.5793 0.5793 0.5213
0.5213 0.0658 0.3712 0.3712 0.4188 0.3960 0.3701 0.3701 0.1708 0.1696
0.1696 0.1957 0.3301 0.2235 0.3012 0.2388 0.2432 0.2864 0.2762 0.2762
0.2503 0.2611 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.77333456
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.80739440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26238959
PAW double counting = 61703.94914454 -60082.45565510
entropy T*S EENTRO = 0.00108985
eigenvalues EBANDS = -2494.28184563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75083732 eV
energy without entropy = -417.75192716 energy(sigma->0) = -417.75120060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3625
total energy-change (2. order) :-0.1447317E-04 (-0.5465256E-07)
number of electron 674.0000009 magnetization -0.0028756
augmentation part 200.1920263 magnetization -0.0022155
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.212479 electrons x Angstroem
Tr[quadrupol] -14408.282951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001321 eV
added-field ion interaction -6.293812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10097E-02 rms(broyden)= 0.10094E-02
rms(prec ) = 0.14719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
11.1600 6.9309 3.4353 2.3244 2.3244 1.8816 1.8816 1.6939 1.6939 1.4786
1.1481 1.0022 0.8224 0.8224 0.8512 0.7135 0.7135 0.0142 0.5746 0.5746
0.5820 0.5186 0.5186 0.3793 0.3793 0.4011 0.3984 0.3709 0.3709 0.1713
0.1697 0.1697 0.1952 0.3265 0.2240 0.3011 0.2402 0.2432 0.2474 0.2474
0.2861 0.2764 0.2764 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35709231
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.90406677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26249432
PAW double counting = 61703.93064091 -60082.43710513
entropy T*S EENTRO = 0.00109588
eigenvalues EBANDS = -2503.76910261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75085179 eV
energy without entropy = -417.75194767 energy(sigma->0) = -417.75121709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2455
total energy-change (2. order) :-0.1721927E-04 (-0.6551345E-08)
number of electron 674.0000009 magnetization -0.0011560
augmentation part 200.1920314 magnetization -0.0002786
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.212387 electrons x Angstroem
Tr[quadrupol] -14408.476616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001320 eV
added-field ion interaction -2.488997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74902E-03 rms(broyden)= 0.74867E-03
rms(prec ) = 0.10938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
10.5380 5.9713 3.6781 2.5981 2.2515 1.8068 1.6122 1.6122 1.4907 1.1299
1.1299 0.8637 0.8060 0.8060 0.7251 0.0112 0.6329 0.6329 0.5268 0.5268
0.3973 0.3973 0.4513 0.4321 0.1705 0.1705 0.1700 0.3799 0.3696 0.3335
0.3335 0.2227 0.2438 0.2379 0.2397 0.2526 0.2949 0.2708 0.2771 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16190889
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.91192522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26243287
PAW double counting = 61703.91596802 -60082.42236200
entropy T*S EENTRO = 0.00109473
eigenvalues EBANDS = -2507.56608559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75086901 eV
energy without entropy = -417.75196374 energy(sigma->0) = -417.75123392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.5272552E-05 (-0.1349899E-07)
number of electron 674.0000009 magnetization -0.0011560
augmentation part 200.1920314 magnetization -0.0002786
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.212827 electrons x Angstroem
Tr[quadrupol] -14408.542671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001325 eV
added-field ion interaction -1.224170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42673028
Ewald energy TEWEN = 350597.85746598
-Hartree energ DENC = -400536.94988332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26253204
PAW double counting = 61703.90418022 -60082.41040392
entropy T*S EENTRO = 0.00109073
eigenvalues EBANDS = -2508.79321961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75087428 eV
energy without entropy = -417.75196501 energy(sigma->0) = -417.75123786
--------------------------------------------------------------------------------------------------------
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 -73.8009 2 -73.7970 3 -73.8076 4 -73.7905 5 -73.8030
6 -73.7788 7 -73.7976 8 -73.7985 9 -73.7831 10 -73.7949
11 -73.7943 12 -73.7987 13 -73.7832 14 -73.7901 15 -73.7959
16 -73.7829 17 -74.3150 18 -74.3108 19 -74.3201 20 -74.3079
21 -74.3101 22 -74.3120 23 -74.3087 24 -74.2924 25 -74.3167
26 -74.3223 27 -74.3050 28 -74.2957 29 -74.3269 30 -74.3189
31 -74.2876 32 -74.3238 33 -74.3216 34 -74.2912 35 -74.3348
36 -74.3109 37 -74.2981 38 -74.3097 39 -74.3077 40 -74.3051
41 -74.3091 42 -74.3239 43 -74.3182 44 -74.3050 45 -74.3029
46 -74.3115 47 -74.3124 48 -74.3005 49 -73.9394 50 -73.7658
51 -73.9845 52 -73.7775 53 -73.7963 54 -73.8126 55 -73.7997
56 -73.8207 57 -73.7781 58 -73.7939 59 -73.8063 60 -73.8030
61 -73.8288 62 -73.7835 63 -73.8284 64 -73.8216 65 -41.1117
66 -40.7248 67 -39.8568 68 -40.3473 69 -77.6133 70 -76.8287
71 -76.7421 72 -76.6972 73 -94.9589
E-fermi : -0.1464 XC(G=0): -5.1601 alpha+bet : -5.3856
Fermi energy: -0.1463987072
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4757 1.00000
2 -22.1001 1.00000
3 -21.2439 1.00000
4 -21.0997 1.00000
5 -10.6521 1.00000
6 -9.8629 1.00000
7 -9.7398 1.00000
8 -9.1543 1.00000
9 -8.3853 1.00000
10 -7.9101 1.00000
11 -7.9038 1.00000
12 -7.9007 1.00000
13 -7.8983 1.00000
14 -7.8953 1.00000
15 -7.8914 1.00000
16 -7.3432 1.00000
17 -7.2564 1.00000
18 -7.2176 1.00000
19 -6.9753 1.00000
20 -6.9722 1.00000
21 -6.9672 1.00000
22 -6.8417 1.00000
23 -6.8328 1.00000
24 -6.8261 1.00000
25 -6.8255 1.00000
26 -6.8236 1.00000
27 -6.8163 1.00000
28 -6.8103 1.00000
29 -6.8082 1.00000
30 -6.8057 1.00000
31 -6.7683 1.00000
32 -6.7459 1.00000
33 -6.6184 1.00000
34 -6.3684 1.00000
35 -6.3637 1.00000
36 -6.3594 1.00000
37 -6.0806 1.00000
38 -6.0716 1.00000
39 -6.0665 1.00000
40 -6.0659 1.00000
41 -6.0627 1.00000
42 -6.0594 1.00000
43 -6.0577 1.00000
44 -6.0573 1.00000
45 -6.0551 1.00000
46 -6.0528 1.00000
47 -6.0506 1.00000
48 -6.0500 1.00000
49 -6.0480 1.00000
50 -6.0465 1.00000
51 -6.0453 1.00000
52 -5.9692 1.00000
53 -5.9637 1.00000
54 -5.9629 1.00000
55 -5.9077 1.00000
56 -5.9055 1.00000
57 -5.8968 1.00000
58 -5.8901 1.00000
59 -5.8897 1.00000
60 -5.8859 1.00000
61 -5.7470 1.00000
62 -5.7202 1.00000
63 -5.7084 1.00000
64 -5.7062 1.00000
65 -5.7010 1.00000
66 -5.7005 1.00000
67 -5.5936 1.00000
68 -5.5793 1.00000
69 -5.5747 1.00000
70 -5.5736 1.00000
71 -5.5698 1.00000
72 -5.5690 1.00000
73 -5.4731 1.00000
74 -5.2361 1.00000
75 -5.2293 1.00000
76 -5.2276 1.00000
77 -5.2242 1.00000
78 -5.2225 1.00000
79 -5.2204 1.00000
80 -5.1480 1.00000
81 -5.1350 1.00000
82 -5.1322 1.00000
83 -5.1021 1.00000
84 -5.0662 1.00000
85 -5.0653 1.00000
86 -5.0635 1.00000
87 -5.0595 1.00000
88 -5.0311 1.00000
89 -5.0302 1.00000
90 -5.0282 1.00000
91 -5.0235 1.00000
92 -5.0210 1.00000
93 -5.0177 1.00000
94 -5.0137 1.00000
95 -4.7921 1.00000
96 -4.6460 1.00000
97 -4.6193 1.00000
98 -4.6169 1.00000
99 -4.6129 1.00000
100 -4.6058 1.00000
101 -4.5943 1.00000
102 -4.5722 1.00000
103 -4.5672 1.00000
104 -4.5658 1.00000
105 -4.5607 1.00000
106 -4.5578 1.00000
107 -4.5520 1.00000
108 -4.5498 1.00000
109 -4.5486 1.00000
110 -4.5471 1.00000
111 -4.5406 1.00000
112 -4.5341 1.00000
113 -4.4960 1.00000
114 -4.4288 1.00000
115 -4.4236 1.00000
116 -4.4209 1.00000
117 -4.4143 1.00000
118 -4.4133 1.00000
119 -4.3656 1.00000
120 -4.2680 1.00000
121 -4.1450 1.00000
122 -4.1412 1.00000
123 -4.1365 1.00000
124 -4.1296 1.00000
125 -4.1257 1.00000
126 -4.1217 1.00000
127 -4.1196 1.00000
128 -4.1155 1.00000
129 -4.0668 1.00000
130 -4.0513 1.00000
131 -4.0471 1.00000
132 -4.0372 1.00000
133 -4.0155 1.00000
134 -4.0030 1.00000
135 -3.9805 1.00000
136 -3.9738 1.00000
137 -3.9693 1.00000
138 -3.9649 1.00000
139 -3.9632 1.00000
140 -3.9014 1.00000
141 -3.8449 1.00000
142 -3.8368 1.00000
143 -3.8273 1.00000
144 -3.8262 1.00000
145 -3.8232 1.00000
146 -3.8096 1.00000
147 -3.8059 1.00000
148 -3.8041 1.00000
149 -3.7922 1.00000
150 -3.6941 1.00000
151 -3.6929 1.00000
152 -3.6039 1.00000
153 -3.5961 1.00000
154 -3.5956 1.00000
155 -3.5900 1.00000
156 -3.5822 1.00000
157 -3.5775 1.00000
158 -3.5014 1.00000
159 -3.4927 1.00000
160 -3.4885 1.00000
161 -3.4428 1.00000
162 -3.3594 1.00000
163 -3.3471 1.00000
164 -3.3444 1.00000
165 -3.3421 1.00000
166 -3.3402 1.00000
167 -3.3296 1.00000
168 -3.2697 1.00000
169 -3.2627 1.00000
170 -3.2460 1.00000
171 -3.2436 1.00000
172 -3.2334 1.00000
173 -3.2287 1.00000
174 -3.2250 1.00000
175 -3.2207 1.00000
176 -3.1835 1.00000
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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) -37.64106
E6 (eV) : -19.8963
E8 (eV) : -17.7447
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386301.89897385486.30958************ -293.24521 131.47899 168.71532
Hartree396518.81853395869.61938************ -151.95177 107.24327 176.44693
E(xc) -2990.12631 -2990.76090 -3010.11347 -0.54822 0.09418 -0.12790
Local ************************800847.55467 421.04520 -232.78457 -345.66242
n-local 306.83712 306.64024 241.11477 -0.62026 -0.53267 -0.60555
augment 3335.70258 3336.42062 3452.14311 1.01289 -0.78055 -0.08872
Kinetic 9845.32959 9851.91221 10183.04480 24.14865 -5.24107 1.37904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61450 -39.54635 -26.59807 0.00957 -0.01116 -0.03674
-------------------------------------------------------------------------------------
Total -67.37167 -67.60469 -1.32251 -0.14916 -0.53357 0.01995
in kB -34.90236 -35.02308 -0.68514 -0.07727 -0.27642 0.01033
external pressure = -23.54 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04949 6.38684 29.05068 0.000875 -0.000010 -0.010067
9.66488 8.78494 29.04774 0.001097 0.000433 -0.010312
8.28056 6.38741 29.05224 0.001614 -0.000004 -0.014459
6.89336 8.78691 29.04524 0.000862 0.002783 -0.013980
12.43725 3.98437 0.00331 -0.001140 0.001776 -0.002067
11.05065 1.58591 29.04962 0.000473 0.001683 -0.010961
9.66568 3.98478 29.04727 0.001720 -0.000275 -0.011577
2.73605 1.58697 0.00342 0.002271 -0.000595 0.004048
15.20792 8.78797 29.04765 -0.002829 0.001912 -0.021527
13.82095 6.38621 0.00029 -0.000314 -0.000530 -0.010268
12.43660 8.78611 29.04737 -0.000507 -0.000438 -0.012912
5.50797 6.38701 0.00029 -0.003731 0.000763 -0.020111
8.28077 1.58405 29.04920 -0.000001 -0.002127 -0.012726
6.89364 3.98493 29.05162 -0.000301 -0.003040 -0.019568
5.50648 1.58391 0.00209 -0.000173 -0.000236 -0.003531
4.12021 3.98476 0.00093 -0.001247 -0.001893 0.002639
12.43628 7.18217 2.29188 0.001470 -0.000183 -0.000201
11.05258 4.78388 2.29159 0.005386 0.000712 0.004283
9.66623 7.18376 2.29736 0.002694 0.000088 -0.000848
13.82672 4.78062 2.30452 0.004567 0.001188 0.015268
11.04990 9.58419 2.29184 0.000502 -0.002088 0.002910
4.12330 2.38833 2.30884 0.001920 0.002495 0.017658
8.28239 9.58612 2.28885 0.004268 0.001129 0.003310
12.44874 2.38881 2.30463 0.006573 0.004248 0.010200
8.28049 4.78323 2.28906 0.000532 -0.000879 -0.011441
6.89535 7.18463 2.29049 -0.000933 0.004988 -0.014509
5.50620 4.78204 2.29467 0.000500 0.000886 0.002652
15.20775 7.18078 2.28843 0.001935 -0.000708 -0.002501
9.66808 2.38408 2.29304 0.005042 -0.000875 -0.003394
13.82266 9.58661 2.29140 0.002607 0.000633 -0.001275
6.88841 2.38494 2.29246 -0.002101 0.002440 0.002019
16.59737 9.58902 2.28738 0.000962 0.004969 -0.007196
5.49953 3.18323 4.56412 0.001176 0.009036 0.010305
4.12487 5.58018 4.55887 0.000166 0.007178 0.003735
2.75452 3.18856 4.59456 0.001835 0.006406 0.020150
12.43442 5.57856 4.55219 0.006539 0.005625 0.011683
6.89623 0.78177 4.55025 -0.002644 0.006467 0.003801
11.05457 7.98071 4.54967 0.001428 0.001424 0.004665
4.12133 0.77495 4.55422 0.000730 0.005256 0.011301
13.82659 7.98545 4.54167 0.004261 0.001633 0.000217
9.66629 5.57497 4.55415 0.006910 -0.000298 -0.006486
8.28465 3.17233 4.53795 -0.002837 0.006197 -0.000710
6.90127 5.58637 4.53962 -0.003666 0.004392 -0.011042
11.05825 3.17617 4.54870 0.008268 0.002925 0.007680
8.27832 7.98283 4.54897 0.003122 0.012132 -0.009057
1.35337 0.78403 4.54925 0.006827 0.009748 0.008355
5.50611 7.99179 4.53430 0.002552 0.007185 -0.009085
9.66909 0.78156 4.55266 0.003996 0.005551 0.000794
6.90765 3.96948 6.78695 -0.017421 0.023929 -0.020778
5.50949 1.55622 6.84831 0.000716 0.011778 0.000087
4.11020 3.99219 6.91429 -0.028256 -0.000665 0.005177
8.28603 1.56607 6.86054 -0.006836 0.015127 -0.014813
5.52160 6.40786 6.81591 0.003000 0.007907 -0.019738
15.21058 8.78090 6.85186 0.003436 0.012433 -0.015450
13.80974 6.39504 6.83470 -0.003174 0.019712 0.001228
12.43817 8.77477 6.85043 -0.000396 0.009841 -0.003607
2.73392 1.56087 6.85727 -0.005582 0.007905 0.020612
12.42263 3.97582 6.85617 -0.012777 0.013312 0.015368
11.05279 1.57274 6.85378 0.002216 0.009918 0.002918
9.67687 3.97392 6.85373 -0.002475 0.006502 -0.026237
9.66674 8.77053 6.85210 0.003591 0.014168 0.002398
8.29431 6.38225 6.86253 -0.009590 0.007458 -0.032692
6.89871 8.77726 6.84886 -0.000936 0.011765 -0.014355
11.04907 6.37550 6.85432 0.007255 0.011943 0.000016
7.64569 3.51871 9.36468 0.201995 -0.073459 -0.232719
7.57888 5.08916 9.16443 -0.145312 -0.414735 0.011507
5.33421 4.38499 9.33667 -0.116549 -0.114172 -0.041924
4.16416 5.40624 9.29653 -0.159360 -0.038966 -0.087774
7.03782 4.28241 9.38997 0.127936 0.281636 0.019289
4.34700 4.44609 9.22537 0.003365 -0.098548 0.030253
8.72288 4.28728 11.64247 0.001697 0.239033 0.190687
6.54171 5.52604 11.96326 0.419778 -0.161752 0.118590
7.30382 4.28627 11.95011 -0.339578 0.087826 0.196100
-----------------------------------------------------------------------------------
total drift: -0.000018 0.000357 -0.002543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3919340845 eV
energy without entropy= -455.3930248167 energy(sigma->0) = -455.39229766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
4 0.375 0.213 7.203 7.792
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 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 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.197 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 7.836
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 7.199 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.196 7.838
43 0.366 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 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.369 0.226 7.210 7.806
50 0.374 0.212 7.210 7.797
51 0.352 0.225 7.183 7.759
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.793
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 0.376 0.217 7.206 7.799
61 0.377 0.217 7.199 7.792
62 0.378 0.217 7.209 7.804
63 0.376 0.217 7.199 7.793
64 0.377 0.217 7.200 7.793
65 1.161 0.631 0.354 2.147
66 1.130 0.607 0.336 2.073
67 1.148 0.696 0.344 2.188
68 1.169 0.624 0.349 2.142
69 0.147 0.642 0.000 0.789
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.522 0.694 0.111 1.327
--------------------------------------------------
tot 29.42 21.40 462.32 513.14
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): 7158.602
User time (sec): 5367.942
System time (sec): 1790.660
Elapsed time (sec): 7164.666
Maximum memory used (kb): 218080.
Average memory used (kb): N/A
Minor page faults: 285178
Major page faults: 6
Voluntary context switches: 4159