iterations/neb1_max1_image04_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 09:30:46
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.80
5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.915 0.165 1.000- 7 2.77 13 2.77 5 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.82
7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.665 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.415 0.165 0.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.999 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 38 2.77 37 2.77 23 2.77 39 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.80 8 2.81 15 2.81
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77
27 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 33 2.78
26 2.78 16 2.79 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 10 2.79 12 2.79 9 2.80
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 30 2.77 25 2.77 24 2.78
31 2.78 6 2.79 7 2.80 13 2.80
30 0.748 0.999 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 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 48 2.77 46 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 21 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 61 2.80 57 2.81
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 19 2.77 36 2.77 43 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.331 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.78
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.81 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.79 46 2.80
39 2.81
58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.507 0.362 0.320- 69 0.99 66 1.56 49 2.68
66 0.417 0.523 0.315- 69 1.00 65 1.56 67 2.36 49 2.66
67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71
68 0.090 0.551 0.319- 70 0.99 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.99 66 1.00
70 0.161 0.451 0.317- 68 0.99 67 1.00
71 0.558 0.453 0.405-
72 0.300 0.583 0.418-
73 0.428 0.451 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664516340 0.665435480 0.999808540
0.414717880 0.915237180 0.999730670
0.414691780 0.665476970 0.999753380
0.164566640 0.915493880 0.999579200
0.914688820 0.415303720 0.000076710
0.914580950 0.165463920 0.999773260
0.664769880 0.415256640 0.999680900
0.164638680 0.165502790 0.000138530
0.914416470 0.915555850 0.999588280
0.914480680 0.665383510 0.999867900
0.664625870 0.915316500 0.999675850
0.164525370 0.665459470 0.999723620
0.664829850 0.165191490 0.999732650
0.414714700 0.415212860 0.999726290
0.414652910 0.165215050 0.000014390
0.164568560 0.415228240 0.000050590
0.748152160 0.748380100 0.078751150
0.748276530 0.498612390 0.078772120
0.498228620 0.748512490 0.078842000
0.998601440 0.498326050 0.079282590
0.498049730 0.998466110 0.078786000
0.247994040 0.249061260 0.079451990
0.248307420 0.998752320 0.078693920
0.998860880 0.249165160 0.079242390
0.498249140 0.498505130 0.078482230
0.248115980 0.748762540 0.078478030
0.248006040 0.498449690 0.078796410
0.998188720 0.748267190 0.078564520
0.748403210 0.248579920 0.078726380
0.747996360 0.998790010 0.078684910
0.497564710 0.248740780 0.078757190
0.998014570 0.999145170 0.078517600
0.330439950 0.332087670 0.156904580
0.081769430 0.581586440 0.156799470
0.082617250 0.332595320 0.158058300
0.831518890 0.581551720 0.156605640
0.581626030 0.081931650 0.156390850
0.581905200 0.831645440 0.156420340
0.331684660 0.081322120 0.156680850
0.831714610 0.832150760 0.156100840
0.582093860 0.581137660 0.156376430
0.582356300 0.330982770 0.155891200
0.331756830 0.582425930 0.155806930
0.832534950 0.331257790 0.156386000
0.331324870 0.832122910 0.156217480
0.081579290 0.082310860 0.156428290
0.080873730 0.832871440 0.155739130
0.831801220 0.081954070 0.156475590
0.415798660 0.414632070 0.233261380
0.416157870 0.162840330 0.235560380
0.162842110 0.415443850 0.237856330
0.665606820 0.164222940 0.235837530
0.164599580 0.667711570 0.234382560
0.914901740 0.915325010 0.235529100
0.912732120 0.666947620 0.235245610
0.665146240 0.914734910 0.235621780
0.165353160 0.163038250 0.236066920
0.913081330 0.414963300 0.235997010
0.915135620 0.164557050 0.235801500
0.665742560 0.414610220 0.235490660
0.415423110 0.914281590 0.235719950
0.415698350 0.665402400 0.235552060
0.165275000 0.914931220 0.235428080
0.664758900 0.664919840 0.235773850
0.506779260 0.361902170 0.320499710
0.416790850 0.523435050 0.314891880
0.251779840 0.448988040 0.321408190
0.089734140 0.550594550 0.319051120
0.412931760 0.441221210 0.326809740
0.161138560 0.451336170 0.316880370
0.557938330 0.452698670 0.404759530
0.300257260 0.582577160 0.418304390
0.427969050 0.450819880 0.413019630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66451634 0.66543548 0.99980854
0.41471788 0.91523718 0.99973067
0.41469178 0.66547697 0.99975338
0.16456664 0.91549388 0.99957920
0.91468882 0.41530372 0.00007671
0.91458095 0.16546392 0.99977326
0.66476988 0.41525664 0.99968090
0.16463868 0.16550279 0.00013853
0.91441647 0.91555585 0.99958828
0.91448068 0.66538351 0.99986790
0.66462587 0.91531650 0.99967585
0.16452537 0.66545947 0.99972362
0.66482985 0.16519149 0.99973265
0.41471470 0.41521286 0.99972629
0.41465291 0.16521505 0.00001439
0.16456856 0.41522824 0.00005059
0.74815216 0.74838010 0.07875115
0.74827653 0.49861239 0.07877212
0.49822862 0.74851249 0.07884200
0.99860144 0.49832605 0.07928259
0.49804973 0.99846611 0.07878600
0.24799404 0.24906126 0.07945199
0.24830742 0.99875232 0.07869392
0.99886088 0.24916516 0.07924239
0.49824914 0.49850513 0.07848223
0.24811598 0.74876254 0.07847803
0.24800604 0.49844969 0.07879641
0.99818872 0.74826719 0.07856452
0.74840321 0.24857992 0.07872638
0.74799636 0.99879001 0.07868491
0.49756471 0.24874078 0.07875719
0.99801457 0.99914517 0.07851760
0.33043995 0.33208767 0.15690458
0.08176943 0.58158644 0.15679947
0.08261725 0.33259532 0.15805830
0.83151889 0.58155172 0.15660564
0.58162603 0.08193165 0.15639085
0.58190520 0.83164544 0.15642034
0.33168466 0.08132212 0.15668085
0.83171461 0.83215076 0.15610084
0.58209386 0.58113766 0.15637643
0.58235630 0.33098277 0.15589120
0.33175683 0.58242593 0.15580693
0.83253495 0.33125779 0.15638600
0.33132487 0.83212291 0.15621748
0.08157929 0.08231086 0.15642829
0.08087373 0.83287144 0.15573913
0.83180122 0.08195407 0.15647559
0.41579866 0.41463207 0.23326138
0.41615787 0.16284033 0.23556038
0.16284211 0.41544385 0.23785633
0.66560682 0.16422294 0.23583753
0.16459958 0.66771157 0.23438256
0.91490174 0.91532501 0.23552910
0.91273212 0.66694762 0.23524561
0.66514624 0.91473491 0.23562178
0.16535316 0.16303825 0.23606692
0.91308133 0.41496330 0.23599701
0.91513562 0.16455705 0.23580150
0.66574256 0.41461022 0.23549066
0.41542311 0.91428159 0.23571995
0.41569835 0.66540240 0.23555206
0.16527500 0.91493122 0.23542808
0.66475890 0.66491984 0.23577385
0.50677926 0.36190217 0.32049971
0.41679085 0.52343505 0.31489188
0.25177984 0.44898804 0.32140819
0.08973414 0.55059455 0.31905112
0.41293176 0.44122121 0.32680974
0.16113856 0.45133617 0.31688037
0.55793833 0.45269867 0.40475953
0.30025726 0.58257716 0.41830439
0.42796905 0.45081988 0.41301963
position of ions in cartesian coordinates (Angst):
11.05623423 6.38920331 29.04684811
9.67150693 8.78768355 29.04458579
8.28668437 6.38960168 29.04524557
6.89952821 8.79014826 29.04018523
12.44327858 3.98755399 0.00222861
11.05710825 1.58870793 29.04582314
9.67219136 3.98710195 29.04313986
2.74278895 1.58908114 0.00402463
15.21338164 8.79074327 29.04044902
13.82727572 6.38870432 29.04857266
12.44265147 8.78844514 29.04299314
5.51301745 6.38943365 29.04438097
8.28663264 1.58609219 29.04464332
6.89961195 3.98668159 29.04445854
5.51307658 1.58631840 0.00041806
4.12635203 3.98682926 0.00146976
12.44329552 7.18559914 2.28791074
11.06009963 4.78744526 2.28851996
9.67315218 7.18687029 2.29055015
13.83383951 4.78469595 2.30335035
11.05677419 9.58680919 2.28892321
4.13014365 2.39137088 2.30827183
8.28949282 9.58955724 2.28624807
12.45550501 2.39236848 2.30218244
8.28747643 4.78641540 2.28009796
6.90156455 7.18927115 2.27997594
5.51274894 4.78588309 2.28922565
15.21479988 7.18451503 2.28248868
9.67546168 2.38674927 2.28719111
13.82970295 9.58991913 2.28598630
6.89533209 2.38829378 2.28808621
16.60359859 9.59332921 2.28112555
5.50446593 3.18855201 4.55845626
4.13056471 5.58412366 4.55540257
2.75969463 3.19342623 4.59197461
12.44276935 5.58379029 4.54977134
6.90261348 0.78666976 4.54353117
11.06170937 7.98507437 4.54438793
4.12815967 0.78081734 4.55195637
13.83412247 7.98992622 4.53510568
9.67512372 5.57981468 4.54311223
8.29131229 3.17794328 4.52901513
6.90680362 5.59218405 4.52656689
11.06654247 3.18058389 4.54339027
8.28619720 7.98965882 4.53849435
1.36074753 0.79031076 4.54461889
5.51361996 7.99684586 4.52459713
9.67640502 0.78688503 4.54599307
6.90841013 3.98110512 6.77680536
5.51659778 1.56351744 6.84359685
4.10840628 3.98889945 6.91029973
8.28987772 1.57679262 6.85164873
5.52632461 6.41105727 6.80937834
15.21748213 8.78852685 6.84268809
13.81656017 6.40372218 6.83445203
12.44519674 8.78286098 6.84538067
2.73704826 1.56541777 6.85831306
12.42356940 3.98428543 6.85628201
11.05823063 1.58000059 6.85060197
9.67939197 3.98089532 6.84157132
9.67402848 8.77850841 6.84823275
8.29743074 6.38888569 6.84335514
6.90426265 8.78474586 6.83975322
11.05606504 6.38425237 6.84979867
7.62479737 3.47481704 9.31128913
7.52255430 5.02578094 9.14836815
5.28040051 4.31097523 9.33768267
4.04706666 5.28655388 9.26920410
7.02402066 4.23640172 9.49461072
4.28848646 4.33352089 9.20613858
8.69531869 4.34660298 11.75924001
6.55840938 5.59363609 12.15275084
7.24394733 4.32856371 11.99921583
--------------------------------------------------------------------------------------------------------
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 4708 (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) : 0.4215536E+04 (-0.2537984E+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 -0.000151 electrons x Angstroem
Tr[quadrupol] -14401.009774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143412
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400506.79912569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32519192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00117081
eigenvalues EBANDS = 2462.74353917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.53592206 eV
energy without entropy = 4215.53709287 energy(sigma->0) = 4215.53631233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4321635E+04 (-0.3928880E+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 -0.000151 electrons x Angstroem
Tr[quadrupol] -14401.009774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143412
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400506.79912569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32519192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00243541
eigenvalues EBANDS = -1858.89042517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.09930688 eV
energy without entropy = -106.09687147 energy(sigma->0) = -106.09849508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3212754E+03 (-0.3004282E+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 -0.000151 electrons x Angstroem
Tr[quadrupol] -14401.009774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143412
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400506.79912569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32519192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01362804
eigenvalues EBANDS = -2180.18188953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.37470778 eV
energy without entropy = -427.38833583 energy(sigma->0) = -427.37925046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8475609E+01 (-0.8376899E+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 -0.000151 electrons x Angstroem
Tr[quadrupol] -14401.009774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143412
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400506.79912569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32519192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01387262
eigenvalues EBANDS = -2188.65774341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.85031709 eV
energy without entropy = -435.86418971 energy(sigma->0) = -435.85494129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2817447E+00 (-0.2810226E+00)
number of electron 674.0000008 magnetization 69.8753593
augmentation part 188.3442078 magnetization 53.6308278
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem
Tr[quadrupol] -14401.009774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99309E+01 rms(broyden)= 0.99305E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143412
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400506.79912569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32519192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388029
eigenvalues EBANDS = -2188.93949574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.13206174 eV
energy without entropy = -436.14594204 energy(sigma->0) = -436.13668851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4721482E+02 (-0.1091459E+02)
number of electron 674.0000009 magnetization 67.1317569
augmentation part 199.5431295 magnetization 50.7595372
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.823876 electrons x Angstroem
Tr[quadrupol] -14387.978606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019858 eV
added-field ion interaction 39.196220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72296E+01 rms(broyden)= 0.72288E+01
rms(prec ) = 0.77415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.82857217
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399644.85668896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91059426
PAW double counting = 52057.32540378 -50349.22056933
entropy T*S EENTRO = 0.01080597
eigenvalues EBANDS = -2957.68948821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91724067 eV
energy without entropy = -388.92804664 energy(sigma->0) = -388.92084266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.3998655E+03 (-0.4144748E+02)
number of electron 674.0000008 magnetization 65.5960856
augmentation part 181.5358283 magnetization 47.2916801
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -6.527288 electrons x Angstroem
Tr[quadrupol] -14392.138255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.246433 eV
added-field ion interaction -446.863144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14661E+02 rms(broyden)= 0.14660E+02
rms(prec ) = 0.19735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.0545 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 905.54263269
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400555.43286742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62911982
PAW double counting = 55915.96946450 -54240.20232153
entropy T*S EENTRO = -0.00024879
eigenvalues EBANDS = -1919.06265261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -788.78274369 eV
energy without entropy = -788.78249490 energy(sigma->0) = -788.78266076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.2932434E+03 (-0.1137383E+02)
number of electron 674.0000008 magnetization 62.7164269
augmentation part 196.0852246 magnetization 50.4618300
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.421043 electrons x Angstroem
Tr[quadrupol] -14406.147189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.171478 eV
added-field ion interaction 129.629059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89972E+01 rms(broyden)= 0.89969E+01
rms(prec ) = 0.10211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
1.3995 0.3379 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1483.10979116
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400255.33037051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.53984462
PAW double counting = 57801.84375890 -56150.06215563
entropy T*S EENTRO = -0.01695855
eigenvalues EBANDS = -2479.39736742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.53932777 eV
energy without entropy = -495.52236922 energy(sigma->0) = -495.53367492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.8690697E+02 (-0.6789884E+01)
number of electron 674.0000009 magnetization 60.2504718
augmentation part 200.4504171 magnetization 48.0153194
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.158213 electrons x Angstroem
Tr[quadrupol] -14380.643572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction -8.943218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54505E+01 rms(broyden)= 0.54501E+01
rms(prec ) = 0.71812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.7334 0.5987 0.3878 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70825965
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399620.81628290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24456654
PAW double counting = 60594.01218961 -58972.64632925
entropy T*S EENTRO = -0.02338724
eigenvalues EBANDS = -2862.88550120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63235513 eV
energy without entropy = -408.60896789 energy(sigma->0) = -408.62455938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.1987939E+02 (-0.4010926E+01)
number of electron 674.0000009 magnetization 58.6304928
augmentation part 200.3723984 magnetization 43.5714069
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.807031 electrons x Angstroem
Tr[quadrupol] -14401.850241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.095529 eV
added-field ion interaction -80.578719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41330E+01 rms(broyden)= 0.41329E+01
rms(prec ) = 0.57340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
1.8967 0.6011 0.4146 0.4146 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.97796222
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400120.80137325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71876801
PAW double counting = 61226.72765571 -59600.15067467
entropy T*S EENTRO = -0.00132083
eigenvalues EBANDS = -2277.99810943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75296259 eV
energy without entropy = -388.75164176 energy(sigma->0) = -388.75252231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) : 0.2842114E+01 (-0.2080638E+01)
number of electron 674.0000009 magnetization 56.6494639
augmentation part 200.3876895 magnetization 40.6498864
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.295839 electrons x Angstroem
Tr[quadrupol] -14414.036799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002560 eV
added-field ion interaction -10.543953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42472E+01 rms(broyden)= 0.42465E+01
rms(prec ) = 0.54584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
2.2024 0.7253 0.4243 0.4243 0.1245 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10569585
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400333.78059257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45825018
PAW double counting = 61710.25280493 -60085.42632434
entropy T*S EENTRO = -0.01328574
eigenvalues EBANDS = -2132.28152683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.91084888 eV
energy without entropy = -385.89756313 energy(sigma->0) = -385.90642029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.8418896E+01 (-0.6566259E+00)
number of electron 674.0000009 magnetization 55.8355391
augmentation part 200.4706789 magnetization 40.3921003
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.346143 electrons x Angstroem
Tr[quadrupol] -14407.415638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003505 eV
added-field ion interaction 13.369593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28246E+01 rms(broyden)= 0.28245E+01
rms(prec ) = 0.35482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
2.0562 0.6680 0.6680 0.4003 0.4003 0.1238 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.01829719
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400194.23928251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55515361
PAW double counting = 62508.98451326 -60893.24319972
entropy T*S EENTRO = -0.00098686
eigenvalues EBANDS = -2276.34057759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.49195296 eV
energy without entropy = -377.49096610 energy(sigma->0) = -377.49162401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.1832045E+01 (-0.3173770E+00)
number of electron 674.0000009 magnetization 55.1702028
augmentation part 201.0051507 magnetization 39.2055040
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.624419 electrons x Angstroem
Tr[quadrupol] -14401.092058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011407 eV
added-field ion interaction 22.254848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23249E+01 rms(broyden)= 0.23249E+01
rms(prec ) = 0.30000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
2.0608 0.5953 0.5953 0.4570 0.4570 0.1240 0.3217 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.89565155
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400042.15800921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55012642
PAW double counting = 62101.83581452 -60483.00011275
entropy T*S EENTRO = -0.00343493
eigenvalues EBANDS = -2438.55407365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.65990840 eV
energy without entropy = -375.65647347 energy(sigma->0) = -375.65876343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.5365873E+00 (-0.1373047E+00)
number of electron 674.0000009 magnetization 53.7600561
augmentation part 201.0796681 magnetization 38.1173407
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.686259 electrons x Angstroem
Tr[quadrupol] -14396.797647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013778 eV
added-field ion interaction 22.411349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14309E+01 rms(broyden)= 0.14309E+01
rms(prec ) = 0.16697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
2.1144 0.7531 0.7531 0.5950 0.3917 0.3917 0.1239 0.2414 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.04978136
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399958.84096543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.30180641
PAW double counting = 62078.50232450 -60459.55780167
entropy T*S EENTRO = -0.01386386
eigenvalues EBANDS = -2519.33873205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.12332109 eV
energy without entropy = -375.10945723 energy(sigma->0) = -375.11869980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) :-0.3462185E+01 (-0.1070773E+00)
number of electron 674.0000009 magnetization 51.6314106
augmentation part 201.1457896 magnetization 35.8516279
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.739912 electrons x Angstroem
Tr[quadrupol] -14392.305300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016016 eV
added-field ion interaction 24.163525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12582E+01 rms(broyden)= 0.12581E+01
rms(prec ) = 0.14075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.0896 0.8106 0.8106 0.6160 0.6160 0.3778 0.3778 0.1239 0.2359 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79971819
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399882.13529434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03170871
PAW double counting = 62247.16095325 -60629.74167109
entropy T*S EENTRO = -0.00975845
eigenvalues EBANDS = -2596.46529238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.58550646 eV
energy without entropy = -378.57574800 energy(sigma->0) = -378.58225364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.4686768E+01 (-0.1165466E+00)
number of electron 674.0000009 magnetization 49.5097069
augmentation part 200.7367008 magnetization 34.1680086
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.751332 electrons x Angstroem
Tr[quadrupol] -14393.658267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016515 eV
added-field ion interaction 44.711691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13046E+01 rms(broyden)= 0.13046E+01
rms(prec ) = 0.15410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
1.8422 1.0237 1.0237 0.8141 0.8141 0.3802 0.3802 0.1239 0.3320 0.2407
0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.34738664
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399928.59121968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.27874130
PAW double counting = 62283.73787170 -60664.97418032
entropy T*S EENTRO = -0.01569402
eigenvalues EBANDS = -2573.82930970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27227443 eV
energy without entropy = -383.25658041 energy(sigma->0) = -383.26704309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.3420110E+01 (-0.1431362E+00)
number of electron 674.0000009 magnetization 46.9922688
augmentation part 200.2818250 magnetization 31.7183025
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.560044 electrons x Angstroem
Tr[quadrupol] -14396.373495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009176 eV
added-field ion interaction 26.644333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89261E+00 rms(broyden)= 0.89258E+00
rms(prec ) = 0.97761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
1.7726 1.7726 0.7567 0.7567 0.8628 0.5937 0.3715 0.3715 0.1239 0.2463
0.2250 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.28736724
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400012.91012723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90254785
PAW double counting = 62149.10073324 -60527.43641464
entropy T*S EENTRO = -0.00493027
eigenvalues EBANDS = -2475.40569062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.69238478 eV
energy without entropy = -386.68745450 energy(sigma->0) = -386.69074135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.4173049E+01 (-0.9964068E-01)
number of electron 674.0000009 magnetization 44.4099164
augmentation part 200.2093313 magnetization 29.6704523
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.537251 electrons x Angstroem
Tr[quadrupol] -14397.031490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008444 eV
added-field ion interaction 33.574713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67750E+00 rms(broyden)= 0.67749E+00
rms(prec ) = 0.73476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.9255 1.9255 1.0281 0.6990 0.6990 0.6926 0.3857 0.3857 0.3989 0.1239
0.2472 0.2317 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.21847846
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400030.02326300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.95492257
PAW double counting = 62103.36731827 -60481.14421461
entropy T*S EENTRO = -0.00805982
eigenvalues EBANDS = -2467.00474564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.86543412 eV
energy without entropy = -390.85737430 energy(sigma->0) = -390.86274752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.3633130E+01 (-0.8547797E-01)
number of electron 674.0000009 magnetization 41.4446264
augmentation part 200.3303217 magnetization 27.6299992
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.598212 electrons x Angstroem
Tr[quadrupol] -14395.699815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010469 eV
added-field ion interaction 39.169193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75454E+00 rms(broyden)= 0.75453E+00
rms(prec ) = 0.90284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
2.1432 2.1432 0.9388 0.9388 0.7700 0.7700 0.5507 0.3822 0.3822 0.1239
0.3003 0.2492 0.2263 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.81093318
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399996.48870969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.54435238
PAW double counting = 62068.41958828 -60446.64321907
entropy T*S EENTRO = -0.01102940
eigenvalues EBANDS = -2506.90460900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49856367 eV
energy without entropy = -394.48753427 energy(sigma->0) = -394.49488720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.3455330E+01 (-0.1112545E+00)
number of electron 674.0000009 magnetization 39.6153255
augmentation part 200.4367570 magnetization 26.9335469
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.674580 electrons x Angstroem
Tr[quadrupol] -14394.556841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013313 eV
added-field ion interaction 44.169564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92852E+00 rms(broyden)= 0.92851E+00
rms(prec ) = 0.11513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.2281 2.2281 0.9691 0.9691 0.8002 0.8002 0.3796 0.3796 0.4470 0.1239
0.3503 0.3503 0.2303 0.2303 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.80846065
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399965.81378827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.54078943
PAW double counting = 61979.58036967 -60357.76378137
entropy T*S EENTRO = -0.01132351
eigenvalues EBANDS = -2544.06874971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.95389346 eV
energy without entropy = -397.94256995 energy(sigma->0) = -397.95011895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.1390797E+01 (-0.4264536E-01)
number of electron 674.0000009 magnetization 36.9809027
augmentation part 200.4239404 magnetization 24.9508975
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.693111 electrons x Angstroem
Tr[quadrupol] -14394.402413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014054 eV
added-field ion interaction 41.246986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94280E+00 rms(broyden)= 0.94279E+00
rms(prec ) = 0.11818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.4005 2.4005 1.1431 1.1431 0.7254 0.7254 0.6342 0.6342 0.3772 0.3772
0.1239 0.3444 0.1873 0.2374 0.2374 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.88514190
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399962.69849470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.82636078
PAW double counting = 61933.75436815 -60311.79334621
entropy T*S EENTRO = -0.01326197
eigenvalues EBANDS = -2545.07958765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.34469005 eV
energy without entropy = -399.33142808 energy(sigma->0) = -399.34026939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.2343148E+01 (-0.6688932E-01)
number of electron 674.0000009 magnetization 31.9541182
augmentation part 200.3492138 magnetization 20.9186084
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.640125 electrons x Angstroem
Tr[quadrupol] -14395.074473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011988 eV
added-field ion interaction 36.183853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92856E+00 rms(broyden)= 0.92855E+00
rms(prec ) = 0.11703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
3.2424 2.4190 1.3764 1.3764 0.7136 0.7136 0.6761 0.6761 0.3799 0.3799
0.4382 0.1239 0.2902 0.2460 0.2264 0.1874 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.82407525
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399977.20317913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25667658
PAW double counting = 61877.80032692 -60255.54702069
entropy T*S EENTRO = -0.01607749
eigenvalues EBANDS = -2526.57676954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.68783844 eV
energy without entropy = -401.67176095 energy(sigma->0) = -401.68247928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12676
total energy-change (2. order) :-0.3635392E+01 (-0.1654498E+00)
number of electron 674.0000009 magnetization 29.2467796
augmentation part 200.1436447 magnetization 20.6233429
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.464122 electrons x Angstroem
Tr[quadrupol] -14397.009845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006302 eV
added-field ion interaction 22.080795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86452E+00 rms(broyden)= 0.86451E+00
rms(prec ) = 0.10768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
3.4460 2.4616 1.4272 1.4272 0.7147 0.7147 0.6735 0.6735 0.4743 0.3798
0.3798 0.1239 0.2904 0.2505 0.2255 0.2093 0.1871 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.72670302
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400018.52875455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.66573251
PAW double counting = 61793.58184236 -60170.93047954
entropy T*S EENTRO = -0.02988339
eigenvalues EBANDS = -2472.58252047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.32323041 eV
energy without entropy = -405.29334702 energy(sigma->0) = -405.31326928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.1562988E+01 (-0.3836593E-01)
number of electron 674.0000009 magnetization 27.8485136
augmentation part 200.0791733 magnetization 20.4439658
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.353498 electrons x Angstroem
Tr[quadrupol] -14398.385833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003656 eV
added-field ion interaction 15.763105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75417E+00 rms(broyden)= 0.75417E+00
rms(prec ) = 0.92079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
3.5237 2.4588 1.4380 1.4380 0.7124 0.7124 0.6671 0.6671 0.4542 0.3803
0.3803 0.1239 0.2329 0.2329 0.2867 0.2462 0.2264 0.1874 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.41165901
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400040.14437076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34149692
PAW double counting = 61735.90380486 -60113.05734351
entropy T*S EENTRO = -0.02455843
eigenvalues EBANDS = -2445.09103642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88621868 eV
energy without entropy = -406.86166025 energy(sigma->0) = -406.87803254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.8506827E+00 (-0.1140247E-01)
number of electron 674.0000009 magnetization 25.5201321
augmentation part 200.0645280 magnetization 18.7057446
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.310245 electrons x Angstroem
Tr[quadrupol] -14399.036108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002816 eV
added-field ion interaction 13.834357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71293E+00 rms(broyden)= 0.71293E+00
rms(prec ) = 0.85868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
3.7404 2.4195 1.4482 1.4482 0.7025 0.7025 0.6066 0.6066 0.6676 0.6676
0.3792 0.3792 0.4292 0.1239 0.2920 0.2465 0.2261 0.2203 0.1878 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.48375051
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400047.71206528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60984087
PAW double counting = 61708.19083575 -60085.29672177
entropy T*S EENTRO = -0.02316825
eigenvalues EBANDS = -2435.76350292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.73690143 eV
energy without entropy = -407.71373317 energy(sigma->0) = -407.72917867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.1338665E+01 (-0.2153333E-01)
number of electron 674.0000009 magnetization 23.5891094
augmentation part 200.0408637 magnetization 17.8484190
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.233940 electrons x Angstroem
Tr[quadrupol] -14400.036587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction 10.431778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71142E+00 rms(broyden)= 0.71142E+00
rms(prec ) = 0.84593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
3.7734 2.4350 1.4556 1.4556 0.7320 0.7320 0.7114 0.7114 0.6709 0.6709
0.3791 0.3791 0.4382 0.2943 0.1239 0.2488 0.2259 0.2259 0.1875 0.1875
0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.08238691
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400058.69948742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48191691
PAW double counting = 61677.74147025 -60054.86684838
entropy T*S EENTRO = -0.01792620
eigenvalues EBANDS = -2421.57120765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07556593 eV
energy without entropy = -409.05763973 energy(sigma->0) = -409.06959053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.8066658E+00 (-0.1241022E-01)
number of electron 674.0000009 magnetization 23.8625033
augmentation part 200.0162717 magnetization 18.9910696
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.207217 electrons x Angstroem
Tr[quadrupol] -14401.286058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001256 eV
added-field ion interaction 16.659247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66291E+00 rms(broyden)= 0.66291E+00
rms(prec ) = 0.77546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7472
3.7907 2.3985 1.4482 1.4482 0.6845 0.6845 0.7026 0.7026 0.6706 0.6706
0.3822 0.3790 0.3790 0.4307 0.1239 0.2952 0.2502 0.2305 0.2283 0.1882
0.1882 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.31020052
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400068.41870493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78332618
PAW double counting = 61653.30958083 -60030.41266558
entropy T*S EENTRO = -0.01432683
eigenvalues EBANDS = -2418.21377159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88223175 eV
energy without entropy = -409.86790492 energy(sigma->0) = -409.87745614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) : 0.5946935E-01 (-0.7386242E-03)
number of electron 674.0000009 magnetization 21.7717079
augmentation part 200.0220605 magnetization 16.7807489
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.245474 electrons x Angstroem
Tr[quadrupol] -14401.456368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001763 eV
added-field ion interaction 24.129354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64798E+00 rms(broyden)= 0.64798E+00
rms(prec ) = 0.75010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
3.9807 2.3734 1.4604 1.4604 0.9901 0.9901 0.7015 0.7015 0.6549 0.6549
0.5887 0.5887 0.3787 0.3787 0.4104 0.1239 0.2951 0.2523 0.2387 0.2272
0.1878 0.1906 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.77980109
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400066.81484182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80400038
PAW double counting = 61657.66318497 -60034.79246512
entropy T*S EENTRO = -0.01586586
eigenvalues EBANDS = -2427.22070571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82276240 eV
energy without entropy = -409.80689654 energy(sigma->0) = -409.81747378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13044
total energy-change (2. order) :-0.8751948E+00 (-0.1009751E-01)
number of electron 674.0000009 magnetization 18.6121638
augmentation part 199.9970959 magnetization 14.5401443
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.153079 electrons x Angstroem
Tr[quadrupol] -14402.327660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000686 eV
added-field ion interaction 9.109708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53558E+00 rms(broyden)= 0.53557E+00
rms(prec ) = 0.56672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
4.1718 2.2339 1.9837 1.9837 1.4290 1.4290 0.7303 0.7303 0.7199 0.7199
0.6587 0.6587 0.3784 0.3784 0.4050 0.1239 0.3047 0.2696 0.2485 0.2417
0.2274 0.1876 0.1915 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76123221
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400084.95583248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96776527
PAW double counting = 61641.67211198 -60018.80357371
entropy T*S EENTRO = -0.01373981
eigenvalues EBANDS = -2394.10005034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69795722 eV
energy without entropy = -410.68421741 energy(sigma->0) = -410.69337728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14021
total energy-change (2. order) :-0.1472965E+01 (-0.1543025E-01)
number of electron 674.0000009 magnetization 13.6692839
augmentation part 199.9732913 magnetization 10.7422529
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.096361 electrons x Angstroem
Tr[quadrupol] -14404.342514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 3.721881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47146E+00 rms(broyden)= 0.47145E+00
rms(prec ) = 0.50979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
4.7625 2.5661 2.5661 2.1217 1.3697 1.3697 0.7326 0.7326 0.7516 0.7516
0.6670 0.6670 0.3783 0.3783 0.4131 0.1239 0.3031 0.2700 0.2700 0.2552
0.2406 0.2272 0.1876 0.1912 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37381873
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400111.42716311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59934395
PAW double counting = 61643.73129560 -60021.04510715
entropy T*S EENTRO = 0.00299879
eigenvalues EBANDS = -2362.18023854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17092207 eV
energy without entropy = -412.17392086 energy(sigma->0) = -412.17192167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14757
total energy-change (2. order) :-0.1249189E+01 (-0.2402378E-01)
number of electron 674.0000009 magnetization 5.3720940
augmentation part 199.9718666 magnetization 3.3096325
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.018684 electrons x Angstroem
Tr[quadrupol] -14407.202175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.610179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50248E+00 rms(broyden)= 0.50247E+00
rms(prec ) = 0.66375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
10.6047 2.0449 2.0449 2.0573 1.3279 1.3279 0.7303 0.7303 0.8016 0.8016
0.7482 0.6239 0.6239 0.3783 0.3783 0.3964 0.3964 0.1239 0.2927 0.2517
0.2399 0.2273 0.1916 0.1872 0.1872 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04202045
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400143.83095633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62968176
PAW double counting = 61628.93882530 -60006.41338728
entropy T*S EENTRO = 0.01446294
eigenvalues EBANDS = -2325.57488794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42011144 eV
energy without entropy = -413.43457438 energy(sigma->0) = -413.42493242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16073
total energy-change (2. order) :-0.9823902E+00 (-0.6156858E-01)
number of electron 674.0000009 magnetization 6.6619053
augmentation part 200.0015519 magnetization 6.1368979
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.433200 electrons x Angstroem
Tr[quadrupol] -14410.327510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005490 eV
added-field ion interaction -28.364686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44927E+00 rms(broyden)= 0.44926E+00
rms(prec ) = 0.49855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
11.7192 1.9961 1.8005 1.8005 1.5194 1.5194 0.7224 0.7224 0.8119 0.7572
0.7572 0.7294 0.7294 0.5531 0.3784 0.3784 0.3627 0.3435 0.1239 0.2898
0.2507 0.2394 0.2274 0.1876 0.1914 0.1747 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.28203395
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400182.22279048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79278951
PAW double counting = 61538.18144593 -59915.57195440
entropy T*S EENTRO = 0.00522726
eigenvalues EBANDS = -2259.64338307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40250165 eV
energy without entropy = -414.40772891 energy(sigma->0) = -414.40424407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14635
total energy-change (2. order) :-0.8133484E+00 (-0.1687787E-01)
number of electron 674.0000009 magnetization 8.0496863
augmentation part 199.9654864 magnetization 7.1711410
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.405163 electrons x Angstroem
Tr[quadrupol] -14409.536253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004802 eV
added-field ion interaction -33.782058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36724E+00 rms(broyden)= 0.36723E+00
rms(prec ) = 0.41253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
12.5108 1.8736 1.8736 1.9669 1.7332 1.7332 0.9336 0.9336 0.7214 0.7214
0.7638 0.7638 0.6530 0.6530 0.3783 0.3783 0.3694 0.3694 0.1239 0.2897
0.2897 0.2482 0.2399 0.2273 0.1876 0.1914 0.1731 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.86534976
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400180.08016192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05631112
PAW double counting = 61561.41106707 -59938.84158434
entropy T*S EENTRO = 0.00664713
eigenvalues EBANDS = -2256.40760850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21585002 eV
energy without entropy = -415.22249715 energy(sigma->0) = -415.21806573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14073
total energy-change (2. order) :-0.5645583E+00 (-0.1153212E-01)
number of electron 674.0000009 magnetization 6.9690987
augmentation part 199.9100010 magnetization 5.7354149
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.401950 electrons x Angstroem
Tr[quadrupol] -14409.210820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004727 eV
added-field ion interaction -35.912683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39388E+00 rms(broyden)= 0.39388E+00
rms(prec ) = 0.44343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
14.3983 1.9779 1.9779 1.9809 1.7011 1.7011 1.0509 1.0509 0.7256 0.7256
0.7673 0.7673 0.6174 0.6174 0.3783 0.3783 0.3952 0.3952 0.3652 0.1239
0.2914 0.2502 0.2427 0.2280 0.2333 0.1876 0.1914 0.1739 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.73479985
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400178.74086779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54172195
PAW double counting = 61595.03903908 -59972.43257300
entropy T*S EENTRO = 0.00794404
eigenvalues EBANDS = -2255.70460206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78040827 eV
energy without entropy = -415.78835232 energy(sigma->0) = -415.78305629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12738
total energy-change (2. order) :-0.3100283E+00 (-0.6058847E-02)
number of electron 674.0000009 magnetization 4.5764739
augmentation part 199.8948524 magnetization 3.5955002
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.495024 electrons x Angstroem
Tr[quadrupol] -14409.459755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007169 eV
added-field ion interaction -45.705486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33671E+00 rms(broyden)= 0.33671E+00
rms(prec ) = 0.35927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
17.4663 1.8527 1.8527 1.9752 1.6420 1.6420 1.2504 1.2504 0.7299 0.7299
0.7699 0.7699 0.6186 0.6186 0.5152 0.3783 0.3783 0.4507 0.3791 0.1239
0.2981 0.2880 0.2502 0.2394 0.2274 0.1876 0.1915 0.1898 0.1733 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.93955499
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400178.81933980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16147684
PAW double counting = 61591.93560602 -59969.30395640
entropy T*S EENTRO = 0.00878583
eigenvalues EBANDS = -2245.78669375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09043661 eV
energy without entropy = -416.09922244 energy(sigma->0) = -416.09336522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12427
total energy-change (2. order) :-0.4014525E+00 (-0.5400804E-02)
number of electron 674.0000009 magnetization 2.7502682
augmentation part 199.9410336 magnetization 2.1299443
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.589835 electrons x Angstroem
Tr[quadrupol] -14410.223775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010178 eV
added-field ion interaction -52.699460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25660E+00 rms(broyden)= 0.25659E+00
rms(prec ) = 0.27411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
19.8565 1.8515 1.8515 1.7817 1.5583 1.5583 1.5132 1.5132 0.7290 0.7290
0.7509 0.7509 0.6743 0.6743 0.6047 0.3783 0.3783 0.4593 0.3659 0.3659
0.1239 0.2909 0.2620 0.2469 0.2388 0.2273 0.1876 0.1913 0.1730 0.1730
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.94257140
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400176.65369302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61859328
PAW double counting = 61580.69123564 -59958.21684594
entropy T*S EENTRO = 0.00426902
eigenvalues EBANDS = -2240.65214913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49188911 eV
energy without entropy = -416.49615812 energy(sigma->0) = -416.49331211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.1698233E+00 (-0.2905240E-02)
number of electron 674.0000009 magnetization 2.3087911
augmentation part 200.0057588 magnetization 2.0724062
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.604520 electrons x Angstroem
Tr[quadrupol] -14410.691595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010691 eV
added-field ion interaction -52.207829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21290E+00 rms(broyden)= 0.21290E+00
rms(prec ) = 0.24402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
20.8451 2.1472 2.1472 1.5782 1.5730 1.5730 1.4718 1.4718 0.7250 0.7250
0.7628 0.7628 0.7131 0.7131 0.6069 0.4827 0.4827 0.3783 0.3783 0.3866
0.1239 0.3286 0.2909 0.2522 0.2440 0.2274 0.2367 0.1876 0.1913 0.1737
0.1717 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.43368991
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400166.35964251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24802374
PAW double counting = 61588.90640306 -59966.76939689
entropy T*S EENTRO = 0.00398729
eigenvalues EBANDS = -2250.89890669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66171243 eV
energy without entropy = -416.66569972 energy(sigma->0) = -416.66304153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.9037261E-01 (-0.8147565E-03)
number of electron 674.0000009 magnetization 1.6457551
augmentation part 200.0270083 magnetization 1.4917860
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.583930 electrons x Angstroem
Tr[quadrupol] -14410.548339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009975 eV
added-field ion interaction -48.687461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18838E+00 rms(broyden)= 0.18838E+00
rms(prec ) = 0.22131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
22.1403 2.3295 2.3295 1.4737 1.4737 1.5429 1.5429 1.5550 0.7248 0.7248
0.7713 0.7713 0.8121 0.8121 0.5813 0.5813 0.5945 0.3783 0.3783 0.3839
0.3839 0.1239 0.2984 0.2883 0.2501 0.2273 0.2417 0.2381 0.1876 0.1914
0.1734 0.1713 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.95477336
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400153.82311996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04626167
PAW double counting = 61606.37373519 -59984.44617043
entropy T*S EENTRO = 0.00374664
eigenvalues EBANDS = -2266.63544116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75208504 eV
energy without entropy = -416.75583168 energy(sigma->0) = -416.75333392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.6140671E-01 (-0.7636311E-03)
number of electron 674.0000009 magnetization 1.1913079
augmentation part 200.0582473 magnetization 1.1573859
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.556469 electrons x Angstroem
Tr[quadrupol] -14410.207962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009059 eV
added-field ion interaction -44.737445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17295E+00 rms(broyden)= 0.17295E+00
rms(prec ) = 0.20655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
22.8198 2.3870 2.3870 1.4952 1.4952 1.6122 1.5013 1.5013 0.9308 0.9308
0.7283 0.7283 0.7593 0.7593 0.6297 0.6297 0.6002 0.3783 0.3783 0.4138
0.3766 0.1239 0.3196 0.2891 0.2836 0.2479 0.2398 0.2274 0.2343 0.1876
0.1914 0.1737 0.1710 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.90570610
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400136.43954355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86190662
PAW double counting = 61614.34157239 -59992.56051828
entropy T*S EENTRO = 0.00228095
eigenvalues EBANDS = -2287.69902563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81349175 eV
energy without entropy = -416.81577270 energy(sigma->0) = -416.81425207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.7543789E-02 (-0.4608761E-03)
number of electron 674.0000009 magnetization 1.0863128
augmentation part 200.0771653 magnetization 1.1316902
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.535313 electrons x Angstroem
Tr[quadrupol] -14409.835135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008383 eV
added-field ion interaction -41.439466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15272E+00 rms(broyden)= 0.15272E+00
rms(prec ) = 0.17996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
22.9304 2.4198 2.4198 1.5067 1.5067 1.6426 1.4655 1.4655 1.0361 1.0361
0.7296 0.7296 0.7604 0.7604 0.6461 0.6461 0.6039 0.3783 0.3783 0.4117
0.1239 0.3704 0.3280 0.3280 0.2916 0.2494 0.2434 0.2349 0.2298 0.2257
0.1876 0.1914 0.1735 0.1712 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.20435989
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400122.26007732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77300010
PAW double counting = 61613.30287219 -59991.56772229
entropy T*S EENTRO = 0.00314676
eigenvalues EBANDS = -2305.05074453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82103554 eV
energy without entropy = -416.82418230 energy(sigma->0) = -416.82208446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.9326420E-01 (-0.3309106E-03)
number of electron 674.0000009 magnetization 1.1830416
augmentation part 200.0925838 magnetization 1.2343055
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.496942 electrons x Angstroem
Tr[quadrupol] -14409.298398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007225 eV
added-field ion interaction -36.986369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13319E+00 rms(broyden)= 0.13319E+00
rms(prec ) = 0.15568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
22.8488 2.5230 2.5230 1.5200 1.5200 1.6351 1.3516 1.3516 1.2462 1.2462
0.7289 0.7289 0.7850 0.7850 0.6659 0.6659 0.5980 0.3783 0.3783 0.4489
0.4489 0.3758 0.3505 0.1239 0.2926 0.2805 0.2490 0.2273 0.2393 0.2372
0.1914 0.1876 0.1660 0.1708 0.1740 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.65861604
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400106.35994325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61315661
PAW double counting = 61614.10019079 -59992.39773943
entropy T*S EENTRO = 0.00228250
eigenvalues EBANDS = -2325.30499265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91429974 eV
energy without entropy = -416.91658224 energy(sigma->0) = -416.91506057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.1324670E+00 (-0.5776530E-03)
number of electron 674.0000009 magnetization 1.5520174
augmentation part 200.1119227 magnetization 1.5552468
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.419013 electrons x Angstroem
Tr[quadrupol] -14408.287535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005136 eV
added-field ion interaction -29.936149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10914E+00 rms(broyden)= 0.10914E+00
rms(prec ) = 0.12936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
22.6199 2.7753 2.7753 1.5230 1.5230 1.7261 1.4947 1.4947 1.2238 1.2238
0.7275 0.7275 0.7762 0.7762 0.7531 0.7531 0.5796 0.5796 0.5190 0.3783
0.3783 0.3787 0.3777 0.1239 0.3068 0.2896 0.2787 0.2480 0.2273 0.2399
0.2364 0.1876 0.1914 0.1736 0.1710 0.1657 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.71092463
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400080.03091093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38992684
PAW double counting = 61619.90703359 -59998.26480965
entropy T*S EENTRO = 0.00237335
eigenvalues EBANDS = -2358.53543420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04676671 eV
energy without entropy = -417.04914006 energy(sigma->0) = -417.04755783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13083
total energy-change (2. order) :-0.1480230E+00 (-0.1603137E-02)
number of electron 674.0000009 magnetization 1.6570551
augmentation part 200.1366902 magnetization 1.5283418
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.268257 electrons x Angstroem
Tr[quadrupol] -14406.360199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002105 eV
added-field ion interaction -14.363186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73918E-01 rms(broyden)= 0.73914E-01
rms(prec ) = 0.82910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
22.5915 2.8952 2.8952 1.8500 1.5237 1.5237 1.5375 1.5375 1.2559 1.2559
0.8708 0.8708 0.7271 0.7271 0.7560 0.7560 0.6194 0.6194 0.4832 0.4832
0.3783 0.3783 0.3677 0.3500 0.1239 0.3013 0.2891 0.2667 0.2476 0.2273
0.2390 0.2366 0.1876 0.1914 0.1736 0.1710 0.1662 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.28691875
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -400030.55137914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09324755
PAW double counting = 61633.73389796 -60012.19034198
entropy T*S EENTRO = 0.00168743
eigenvalues EBANDS = -2423.34294994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19478972 eV
energy without entropy = -417.19647715 energy(sigma->0) = -417.19535220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12125
total energy-change (2. order) :-0.7839823E-01 (-0.7533827E-03)
number of electron 674.0000009 magnetization 1.4736672
augmentation part 200.1574520 magnetization 1.2805423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.169789 electrons x Angstroem
Tr[quadrupol] -14404.842680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -8.584346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59676E-01 rms(broyden)= 0.59673E-01
rms(prec ) = 0.61300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
22.6343 2.9234 2.9234 2.2516 1.5239 1.5239 1.6116 1.6116 1.4046 1.4046
0.9424 0.9424 0.7274 0.7274 0.7670 0.7670 0.6433 0.6433 0.5226 0.5226
0.3783 0.3783 0.3926 0.3686 0.1239 0.3341 0.2899 0.2899 0.2538 0.2463
0.2273 0.2381 0.2360 0.1876 0.1914 0.1736 0.1710 0.1662 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06702055
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399996.36242169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91550440
PAW double counting = 61641.77190806 -60020.30163195
entropy T*S EENTRO = 0.00150388
eigenvalues EBANDS = -2463.13920086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27318795 eV
energy without entropy = -417.27469183 energy(sigma->0) = -417.27368924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12312
total energy-change (2. order) :-0.9850623E-01 (-0.9536024E-03)
number of electron 674.0000009 magnetization 1.0055827
augmentation part 200.1871030 magnetization 0.8021932
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.058816 electrons x Angstroem
Tr[quadrupol] -14403.149998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -1.920758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51289E-01 rms(broyden)= 0.51285E-01
rms(prec ) = 0.53196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
22.6651 5.4755 2.4020 2.4020 1.5202 1.5202 1.7098 1.7098 1.3588 1.3588
1.0055 1.0055 0.7274 0.7274 0.7713 0.7713 0.6735 0.6735 0.5698 0.5698
0.4973 0.3783 0.3783 0.3650 0.3650 0.1239 0.3132 0.2903 0.2808 0.2499
0.2273 0.2439 0.2387 0.2361 0.1876 0.1914 0.1736 0.1710 0.1662 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73135010
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399957.87036445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71570338
PAW double counting = 61645.80073026 -60024.40269358
entropy T*S EENTRO = 0.00100602
eigenvalues EBANDS = -2508.12155557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37169419 eV
energy without entropy = -417.37270020 energy(sigma->0) = -417.37202952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12958
total energy-change (2. order) :-0.8212464E-01 (-0.1488675E-02)
number of electron 674.0000009 magnetization 0.6648005
augmentation part 200.2164546 magnetization 0.5093437
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.062444 electrons x Angstroem
Tr[quadrupol] -14400.831925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 1.852947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62834E-01 rms(broyden)= 0.62831E-01
rms(prec ) = 0.73617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
22.7816 7.4492 2.3348 2.3348 1.5189 1.5189 1.7250 1.7250 1.3489 1.3489
1.3379 0.7273 0.7273 0.7702 0.7702 0.8175 0.8175 0.6446 0.6446 0.5480
0.5480 0.3783 0.3783 0.3989 0.3764 0.3439 0.1239 0.3025 0.2910 0.2775
0.2484 0.2273 0.2419 0.2388 0.2352 0.1876 0.1914 0.1736 0.1710 0.1663
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50504266
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399909.22647206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52234940
PAW double counting = 61651.84158821 -60030.52331651
entropy T*S EENTRO = 0.00069508
eigenvalues EBANDS = -2560.34783526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45381883 eV
energy without entropy = -417.45451391 energy(sigma->0) = -417.45405052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11728
total energy-change (2. order) :-0.6728588E-01 (-0.6380228E-03)
number of electron 674.0000009 magnetization 0.4431030
augmentation part 200.2265472 magnetization 0.3347574
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.130424 electrons x Angstroem
Tr[quadrupol] -14399.449962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction 3.870161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69954E-01 rms(broyden)= 0.69953E-01
rms(prec ) = 0.84366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
22.9962 8.2062 2.2124 2.2124 1.9275 1.5182 1.5182 1.5473 1.5473 1.3910
1.3910 0.9364 0.9364 0.7273 0.7273 0.7707 0.7707 0.6387 0.6387 0.5922
0.5194 0.5194 0.3783 0.3783 0.3672 0.3672 0.1239 0.3287 0.2931 0.2852
0.2741 0.2484 0.2273 0.2413 0.2378 0.2351 0.1876 0.1914 0.1736 0.1710
0.1663 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52187295
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399881.68050515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40469886
PAW double counting = 61658.34128293 -60037.07415618
entropy T*S EENTRO = 0.00057593
eigenvalues EBANDS = -2589.80900368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52110470 eV
energy without entropy = -417.52168063 energy(sigma->0) = -417.52129668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.5304466E-01 (-0.2506276E-03)
number of electron 674.0000009 magnetization 0.1847163
augmentation part 200.2239455 magnetization 0.1182719
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.148913 electrons x Angstroem
Tr[quadrupol] -14399.205362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction 9.750403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57599E-01 rms(broyden)= 0.57599E-01
rms(prec ) = 0.67574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
23.1617 8.5808 2.3684 2.1982 2.1982 1.5165 1.5165 1.5039 1.5039 1.4478
1.4478 1.0134 1.0134 0.7274 0.7274 0.7727 0.7727 0.6658 0.6658 0.5702
0.5702 0.5490 0.3783 0.3783 0.4350 0.3623 0.3623 0.1239 0.3184 0.2883
0.2872 0.2635 0.2483 0.2273 0.2400 0.2380 0.2354 0.1876 0.1914 0.1736
0.1710 0.1663 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40196434
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399876.02310437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35241560
PAW double counting = 61661.50827486 -60040.25685248
entropy T*S EENTRO = 0.00045476
eigenvalues EBANDS = -2601.33143173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57414936 eV
energy without entropy = -417.57460412 energy(sigma->0) = -417.57430095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.7366136E-01 (-0.4144098E-03)
number of electron 674.0000009 magnetization -0.0266871
augmentation part 200.2139894 magnetization -0.0375612
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.124105 electrons x Angstroem
Tr[quadrupol] -14399.224478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction 10.347729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51001E-01 rms(broyden)= 0.51001E-01
rms(prec ) = 0.62467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
23.3937 9.2900 2.5269 2.5269 2.1710 1.8486 1.8486 1.5152 1.5152 1.3466
1.3466 1.0789 1.0789 0.7274 0.7274 0.7714 0.7714 0.6910 0.6910 0.6517
0.6517 0.5159 0.5159 0.3783 0.3783 0.3685 0.3685 0.1239 0.3473 0.3055
0.2886 0.2789 0.2563 0.2476 0.2273 0.2404 0.2378 0.2343 0.1876 0.1914
0.1736 0.1710 0.1663 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99948811
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399877.76838520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29988400
PAW double counting = 61663.69885042 -60042.45017693
entropy T*S EENTRO = 0.00056112
eigenvalues EBANDS = -2600.20216189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64781072 eV
energy without entropy = -417.64837184 energy(sigma->0) = -417.64799776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11868
total energy-change (2. order) :-0.5750950E-01 (-0.3875456E-03)
number of electron 674.0000009 magnetization -0.0950509
augmentation part 200.2010979 magnetization -0.0604987
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.090980 electrons x Angstroem
Tr[quadrupol] -14399.422097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 8.400185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30028E-01 rms(broyden)= 0.30027E-01
rms(prec ) = 0.34845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
23.8350 7.8401 2.7859 1.5581 1.5581 1.9234 1.8079 1.8079 1.3264 1.3264
0.7349 0.7349 0.8001 0.8001 0.7653 0.7653 0.5960 0.5960 0.5637 0.4215
0.4215 0.3571 0.3571 0.3320 0.3320 0.1553 0.1553 0.1655 0.1680 0.1712
0.1909 0.1909 0.2896 0.2829 0.2798 0.2538 0.2289 0.2448 0.2347 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.05215208
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399884.72692614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26820734
PAW double counting = 61663.36389806 -60042.09318231
entropy T*S EENTRO = 0.00069417
eigenvalues EBANDS = -2591.34429307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70532021 eV
energy without entropy = -417.70601439 energy(sigma->0) = -417.70555160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) : 0.9518545E-02 (-0.2165802E-03)
number of electron 674.0000009 magnetization 0.0701941
augmentation part 200.1866318 magnetization 0.1257393
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.046115 electrons x Angstroem
Tr[quadrupol] -14399.991195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 4.533007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18913E-01 rms(broyden)= 0.18911E-01
rms(prec ) = 0.20901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
23.5182 8.4525 2.7950 1.5614 1.5614 2.0127 2.0127 1.8850 1.3638 1.3638
0.8886 0.8886 0.7529 0.7529 0.7881 0.7881 0.6368 0.6368 0.5585 0.4569
0.4125 0.4125 0.3509 0.3509 0.3380 0.3158 0.1513 0.1564 0.1655 0.1682
0.1712 0.1907 0.1907 0.2857 0.2797 0.2738 0.2291 0.2501 0.2447 0.2343
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18515456
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399900.57357427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32743222
PAW double counting = 61657.47046621 -60036.13449721
entropy T*S EENTRO = 0.00099083
eigenvalues EBANDS = -2571.74590365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69580167 eV
energy without entropy = -417.69679250 energy(sigma->0) = -417.69613195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.3889034E-01 (-0.1281130E-03)
number of electron 674.0000009 magnetization 0.1442749
augmentation part 200.1795952 magnetization 0.1574725
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.033357 electrons x Angstroem
Tr[quadrupol] -14399.964450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 2.184104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12342E-01 rms(broyden)= 0.12340E-01
rms(prec ) = 0.13582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
23.3008 9.0239 2.7532 2.1362 2.1362 1.9365 1.5643 1.5643 1.4177 1.4177
0.9672 0.9672 0.7738 0.7738 0.7960 0.7960 0.6590 0.6590 0.5990 0.4879
0.4879 0.4155 0.1309 0.3956 0.3420 0.3420 0.3360 0.1631 0.1656 0.1693
0.1713 0.1907 0.1907 0.3137 0.2834 0.2834 0.2705 0.2294 0.2344 0.2376
0.2484 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83628074
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399903.50535397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30023700
PAW double counting = 61654.42276820 -60033.04776663
entropy T*S EENTRO = 0.00087562
eigenvalues EBANDS = -2566.51586264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73469201 eV
energy without entropy = -417.73556764 energy(sigma->0) = -417.73498389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.2663844E-01 (-0.8495338E-04)
number of electron 674.0000009 magnetization 0.1110742
augmentation part 200.1767231 magnetization 0.1009460
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.015320 electrons x Angstroem
Tr[quadrupol] -14399.981169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.774552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17903E-01 rms(broyden)= 0.17902E-01
rms(prec ) = 0.24967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
23.2618 9.6782 2.6826 2.3035 2.3035 1.9756 1.5622 1.5622 1.4521 1.4521
1.0519 1.0519 0.7458 0.7458 0.8077 0.8077 0.8226 0.6049 0.6049 0.4892
0.4892 0.4199 0.4199 0.1307 0.3579 0.3579 0.3248 0.3248 0.1634 0.1655
0.1696 0.1714 0.1907 0.1907 0.3067 0.2832 0.2832 0.2692 0.2294 0.2342
0.2378 0.2481 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42675483
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399905.15960035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27734022
PAW double counting = 61651.64146524 -60030.24302718
entropy T*S EENTRO = 0.00084306
eigenvalues EBANDS = -2563.47923592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76133045 eV
energy without entropy = -417.76217351 energy(sigma->0) = -417.76161147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.4541254E-01 (-0.6103602E-04)
number of electron 674.0000009 magnetization 0.0282944
augmentation part 200.1788446 magnetization 0.0162848
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.002652 electrons x Angstroem
Tr[quadrupol] -14399.977035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.110339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18283E-01 rms(broyden)= 0.18283E-01
rms(prec ) = 0.26644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
23.4145 10.7565 2.6604 2.5318 2.5318 1.5668 1.5668 1.9525 1.4316 1.4316
1.1446 1.1446 0.9354 0.7360 0.7360 0.8270 0.8270 0.6636 0.6636 0.5664
0.5664 0.5050 0.4136 0.4136 0.1292 0.3522 0.3522 0.3274 0.3274 0.1631
0.1655 0.1692 0.1713 0.1906 0.1906 0.2975 0.2814 0.2814 0.2645 0.2294
0.2343 0.2378 0.2479 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76254804
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399905.31388817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22799064
PAW double counting = 61649.36157084 -60027.95696462
entropy T*S EENTRO = 0.00087307
eigenvalues EBANDS = -2562.66300246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80674299 eV
energy without entropy = -417.80761606 energy(sigma->0) = -417.80703401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.4168146E-01 (-0.5073636E-04)
number of electron 674.0000009 magnetization -0.0696839
augmentation part 200.1807174 magnetization -0.0691274
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002354 electrons x Angstroem
Tr[quadrupol] -14399.962114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.168145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90238E-02 rms(broyden)= 0.90232E-02
rms(prec ) = 0.12348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
20.0566 7.1919 1.9026 1.9026 2.2971 2.2542 2.2542 2.0463 1.2562 1.2562
0.9528 0.8403 0.7490 0.7490 0.7257 0.5109 0.5109 0.5613 0.5613 0.4589
0.4589 0.0918 0.3987 0.3739 0.3528 0.1649 0.1658 0.1705 0.1747 0.1923
0.3163 0.2184 0.2946 0.2829 0.2829 0.2642 0.2335 0.2373 0.2490 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48406485
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399905.37506529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18464524
PAW double counting = 61648.01440023 -60026.60944803
entropy T*S EENTRO = 0.00103032
eigenvalues EBANDS = -2562.32218143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84842445 eV
energy without entropy = -417.84945478 energy(sigma->0) = -417.84876789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.7308608E-03 (-0.1283522E-04)
number of electron 674.0000009 magnetization -0.0283271
augmentation part 200.1828309 magnetization -0.0063409
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.005818 electrons x Angstroem
Tr[quadrupol] -14399.999305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.502435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77564E-02 rms(broyden)= 0.77561E-02
rms(prec ) = 0.99976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
20.2308 8.4205 1.8917 1.8917 2.3094 2.3094 2.3071 2.0345 1.2478 1.2478
1.1601 0.8772 0.7481 0.7481 0.7115 0.6218 0.6218 0.5272 0.5272 0.4637
0.4637 0.0871 0.4135 0.3739 0.3587 0.3421 0.1648 0.1660 0.1705 0.1749
0.1923 0.3120 0.2170 0.2876 0.2853 0.2758 0.2644 0.2336 0.2491 0.2513
0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14977357
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399905.96670422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18556913
PAW double counting = 61647.96563926 -60026.57093280
entropy T*S EENTRO = 0.00105783
eigenvalues EBANDS = -2561.38622601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84769359 eV
energy without entropy = -417.84875142 energy(sigma->0) = -417.84804620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9860
total energy-change (2. order) :-0.1213232E-01 (-0.1419008E-04)
number of electron 674.0000009 magnetization 0.0058074
augmentation part 200.1806968 magnetization 0.0171751
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.013681 electrons x Angstroem
Tr[quadrupol] -14400.016997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.263191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61906E-02 rms(broyden)= 0.61904E-02
rms(prec ) = 0.86299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
20.1222 8.8078 1.8763 1.8763 2.6460 2.3484 2.2505 2.1560 1.3938 1.2340
1.2340 0.8734 0.6855 0.6855 0.7663 0.7325 0.7325 0.4890 0.4890 0.5502
0.5238 0.5238 0.0881 0.3830 0.3740 0.3559 0.1648 0.1657 0.1705 0.1739
0.1923 0.2170 0.3200 0.3029 0.2864 0.2864 0.2338 0.2375 0.2465 0.2518
0.2660 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38901281
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399907.34351530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18000955
PAW double counting = 61648.57984898 -60027.18231141
entropy T*S EENTRO = 0.00107471
eigenvalues EBANDS = -2559.25807491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85982591 eV
energy without entropy = -417.86090062 energy(sigma->0) = -417.86018415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9014
total energy-change (2. order) :-0.3039562E-02 (-0.7285629E-05)
number of electron 674.0000009 magnetization 0.0052165
augmentation part 200.1796370 magnetization 0.0081409
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.023361 electrons x Angstroem
Tr[quadrupol] -14400.106156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.947841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54432E-02 rms(broyden)= 0.54430E-02
rms(prec ) = 0.78423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
20.1997 9.1326 3.2076 1.8731 1.8731 2.1741 2.1741 2.2188 1.5272 1.2306
1.2306 0.8983 0.8983 0.7721 0.7721 0.6390 0.6390 0.6870 0.4957 0.4957
0.5463 0.4963 0.0875 0.4045 0.3783 0.3644 0.3529 0.1740 0.1705 0.1648
0.1658 0.1922 0.2171 0.3150 0.3005 0.2867 0.2867 0.2337 0.2373 0.2463
0.2519 0.2588 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70435267
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399909.60099901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18245467
PAW double counting = 61648.61127617 -60027.21200589
entropy T*S EENTRO = 0.00107166
eigenvalues EBANDS = -2556.32314539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86286547 eV
energy without entropy = -417.86393713 energy(sigma->0) = -417.86322269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) :-0.1002304E-02 (-0.2648990E-05)
number of electron 674.0000009 magnetization -0.0107661
augmentation part 200.1796761 magnetization -0.0086021
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.029029 electrons x Angstroem
Tr[quadrupol] -14400.175671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -2.247193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39649E-02 rms(broyden)= 0.39647E-02
rms(prec ) = 0.57046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
20.1997 9.9884 3.3771 1.8744 1.8744 2.2228 2.2228 2.0820 1.7480 1.2374
1.2374 0.9443 0.9443 0.8047 0.8047 0.6588 0.6588 0.7143 0.5711 0.5194
0.5194 0.0773 0.4594 0.4594 0.3829 0.3687 0.3611 0.1648 0.1661 0.1705
0.1735 0.1921 0.2170 0.3131 0.3236 0.2900 0.2900 0.2802 0.2337 0.2375
0.2522 0.2522 0.2462 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40499231
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399910.97695002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18329888
PAW double counting = 61648.39769459 -60026.99870582
entropy T*S EENTRO = 0.00107660
eigenvalues EBANDS = -2554.64940397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86386778 eV
energy without entropy = -417.86494438 energy(sigma->0) = -417.86422664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7052
total energy-change (2. order) :-0.1115793E-02 (-0.1940705E-05)
number of electron 674.0000009 magnetization -0.0100331
augmentation part 200.1799796 magnetization -0.0051729
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.031462 electrons x Angstroem
Tr[quadrupol] -14400.211876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.341658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17819E-02 rms(broyden)= 0.17814E-02
rms(prec ) = 0.22671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
13.7935 8.6760 3.0924 2.4444 2.1007 2.1007 1.6714 1.6714 1.3923 1.3923
0.9075 0.7388 0.7388 0.7933 0.7933 0.6072 0.6072 0.5613 0.5613 0.0363
0.4225 0.3878 0.3718 0.3487 0.3487 0.1921 0.1648 0.1664 0.1706 0.1750
0.3139 0.2910 0.2910 0.2702 0.2657 0.2343 0.2478 0.2478 0.2424 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31052271
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399911.57379662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18238203
PAW double counting = 61648.46881707 -60027.07155938
entropy T*S EENTRO = 0.00107465
eigenvalues EBANDS = -2553.95655368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86498357 eV
energy without entropy = -417.86605822 energy(sigma->0) = -417.86534178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6542
total energy-change (2. order) :-0.4543296E-03 (-0.9328185E-06)
number of electron 674.0000009 magnetization -0.0067857
augmentation part 200.1801407 magnetization -0.0025613
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.033569 electrons x Angstroem
Tr[quadrupol] -14400.249913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -2.398320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12065E-02 rms(broyden)= 0.12060E-02
rms(prec ) = 0.12895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
13.8646 9.2619 3.2634 2.4475 2.1078 2.1078 1.6604 1.6604 1.3737 1.3737
1.2235 0.8850 0.7435 0.7435 0.7365 0.6507 0.5968 0.5968 0.5495 0.5495
0.0373 0.3913 0.3913 0.3683 0.3481 0.3481 0.1648 0.1663 0.1705 0.1750
0.1918 0.3139 0.2896 0.2896 0.2709 0.2641 0.2343 0.2472 0.2472 0.2413
0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25385640
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399912.22791906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18291166
PAW double counting = 61648.57032746 -60027.17341515
entropy T*S EENTRO = 0.00107701
eigenvalues EBANDS = -2553.24640586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86543790 eV
energy without entropy = -417.86651491 energy(sigma->0) = -417.86579690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6194
total energy-change (2. order) :-0.2136955E-03 (-0.4770184E-06)
number of electron 674.0000009 magnetization -0.0086362
augmentation part 200.1801553 magnetization -0.0053701
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.035322 electrons x Angstroem
Tr[quadrupol] -14400.278198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.418183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11133E-02 rms(broyden)= 0.11129E-02
rms(prec ) = 0.12262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
14.0110 9.3889 3.3558 2.4159 2.1485 2.1485 1.6309 1.6309 1.6459 1.4025
1.4025 0.8886 0.7285 0.7285 0.8136 0.7160 0.6214 0.6214 0.5524 0.5524
0.0411 0.4254 0.3966 0.3664 0.3505 0.3442 0.1898 0.1648 0.1662 0.1742
0.1704 0.3185 0.3042 0.2911 0.2791 0.2723 0.2611 0.2470 0.2470 0.2448
0.2379 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23399064
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399912.70620865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18363565
PAW double counting = 61648.52916822 -60027.13153579
entropy T*S EENTRO = 0.00108507
eigenvalues EBANDS = -2552.74991638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86565159 eV
energy without entropy = -417.86673666 energy(sigma->0) = -417.86601328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5195
total energy-change (2. order) :-0.2953807E-03 (-0.4262039E-06)
number of electron 674.0000009 magnetization -0.0042092
augmentation part 200.1802450 magnetization -0.0009762
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.036318 electrons x Angstroem
Tr[quadrupol] -14400.296048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.377996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80542E-03 rms(broyden)= 0.80487E-03
rms(prec ) = 0.87792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
13.9476 9.4116 3.6327 2.3549 2.3549 2.3013 1.6385 1.6385 1.8627 1.3969
1.3969 0.9481 0.8908 0.7311 0.7311 0.7054 0.7054 0.6200 0.5863 0.5212
0.5212 0.0436 0.3991 0.3834 0.3834 0.3503 0.3503 0.1895 0.1649 0.1659
0.1712 0.1712 0.3160 0.2970 0.2868 0.2735 0.2634 0.2340 0.2390 0.2390
0.2495 0.2495 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27417512
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399912.96311914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18375491
PAW double counting = 61648.49602285 -60027.09796397
entropy T*S EENTRO = 0.00108018
eigenvalues EBANDS = -2552.53402659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86594697 eV
energy without entropy = -417.86702716 energy(sigma->0) = -417.86630704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4990
total energy-change (2. order) :-0.1622962E-03 (-0.2613413E-06)
number of electron 674.0000009 magnetization -0.0062832
augmentation part 200.1800622 magnetization -0.0042273
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.037839 electrons x Angstroem
Tr[quadrupol] -14400.279171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -3.154948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58395E-03 rms(broyden)= 0.58320E-03
rms(prec ) = 0.69665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
14.3190 9.4128 4.1845 2.4934 2.4934 2.2937 1.6399 1.6399 1.8528 1.3824
1.3824 1.1545 0.8875 0.7846 0.7846 0.7053 0.7053 0.6484 0.5840 0.5840
0.0437 0.5170 0.5170 0.3981 0.3704 0.3612 0.1648 0.1660 0.1701 0.1741
0.1897 0.3365 0.3192 0.3124 0.2944 0.2880 0.2735 0.2645 0.2343 0.2382
0.2382 0.2501 0.2501 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49722005
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.33463146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18446772
PAW double counting = 61648.55387712 -60027.15546087
entropy T*S EENTRO = 0.00107679
eigenvalues EBANDS = -2551.38678829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86610927 eV
energy without entropy = -417.86718606 energy(sigma->0) = -417.86646820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4381
total energy-change (2. order) :-0.2086142E-03 (-0.2169732E-06)
number of electron 674.0000009 magnetization -0.0042631
augmentation part 200.1800353 magnetization -0.0019741
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.039097 electrons x Angstroem
Tr[quadrupol] -14400.282045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -3.493132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42761E-03 rms(broyden)= 0.42660E-03
rms(prec ) = 0.47015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
10.4382 5.9734 4.3235 2.4409 2.4409 1.7375 1.7375 1.2431 1.2431 1.4806
1.3468 0.9818 0.7256 0.7256 0.7677 0.7677 0.6351 0.6351 0.7101 0.6322
0.0245 0.4754 0.4022 0.3671 0.1651 0.1651 0.1703 0.1823 0.3439 0.3239
0.2984 0.2912 0.2806 0.2723 0.2651 0.2329 0.2356 0.2510 0.2491 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15903317
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.64718715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18469354
PAW double counting = 61648.54014969 -60027.14167397
entropy T*S EENTRO = 0.00107662
eigenvalues EBANDS = -2550.73653943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86631788 eV
energy without entropy = -417.86739451 energy(sigma->0) = -417.86667676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.1381073E-03 (-0.1694490E-06)
number of electron 674.0000009 magnetization -0.0050165
augmentation part 200.1799402 magnetization -0.0032778
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.039918 electrons x Angstroem
Tr[quadrupol] -14400.286205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -3.685618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35195E-03 rms(broyden)= 0.35072E-03
rms(prec ) = 0.40869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
10.6230 5.3984 4.9452 2.4906 2.4906 1.9963 1.3746 1.3746 1.7178 1.4117
1.4117 1.0113 0.7538 0.7538 0.7636 0.7636 0.6390 0.6390 0.6842 0.6525
0.0210 0.4685 0.4570 0.4032 0.3674 0.1651 0.1651 0.1702 0.1829 0.3435
0.3235 0.2985 0.2885 0.2818 0.2722 0.2638 0.2330 0.2356 0.2501 0.2496
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96654466
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.88686941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18511982
PAW double counting = 61648.53191442 -60027.13321240
entropy T*S EENTRO = 0.00107923
eigenvalues EBANDS = -2550.30516199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86645599 eV
energy without entropy = -417.86753523 energy(sigma->0) = -417.86681574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3563
total energy-change (2. order) :-0.1096480E-03 (-0.9623220E-07)
number of electron 674.0000009 magnetization -0.0013123
augmentation part 200.1799447 magnetization 0.0004105
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.040183 electrons x Angstroem
Tr[quadrupol] -14400.288232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -3.710073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38165E-03 rms(broyden)= 0.38053E-03
rms(prec ) = 0.45654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
10.5342 6.2792 4.7631 2.9773 2.2694 2.2694 1.3600 1.3600 1.6857 1.4451
1.4451 1.0877 0.0190 0.8029 0.8029 0.7559 0.7559 0.7892 0.6056 0.6056
0.7091 0.6544 0.4759 0.4030 0.1651 0.1651 0.1700 0.1830 0.3670 0.3451
0.3317 0.3272 0.2983 0.2820 0.2820 0.2723 0.2621 0.2330 0.2349 0.2513
0.2498 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94208926
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.93578642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18504348
PAW double counting = 61648.46955919 -60027.07066506
entropy T*S EENTRO = 0.00107941
eigenvalues EBANDS = -2550.23201515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86656564 eV
energy without entropy = -417.86764505 energy(sigma->0) = -417.86692544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3947
total energy-change (2. order) :-0.5357142E-04 (-0.1214747E-06)
number of electron 674.0000009 magnetization -0.0004839
augmentation part 200.1798899 magnetization 0.0002858
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.039550 electrons x Angstroem
Tr[quadrupol] -14400.374268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -1.999593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73607E-03 rms(broyden)= 0.73546E-03
rms(prec ) = 0.10772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
10.5279 6.3688 4.8311 3.3077 2.2671 2.2671 1.7089 1.3609 1.3609 1.4490
1.4490 1.0759 0.8613 0.8613 0.8215 0.7638 0.7638 0.7228 0.7094 0.6044
0.6044 0.0135 0.5560 0.4373 0.4006 0.3673 0.1813 0.1651 0.1651 0.1700
0.3448 0.3265 0.3152 0.2970 0.2810 0.2810 0.2721 0.2621 0.2322 0.2343
0.2400 0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65257114
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.98806175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18521974
PAW double counting = 61648.43973317 -60027.04054288
entropy T*S EENTRO = 0.00108071
eigenvalues EBANDS = -2551.89074901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86661921 eV
energy without entropy = -417.86769993 energy(sigma->0) = -417.86697945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.1894767E-04 (-0.1571207E-07)
number of electron 674.0000009 magnetization -0.0013483
augmentation part 200.1798722 magnetization -0.0008349
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.039535 electrons x Angstroem
Tr[quadrupol] -14400.416310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -1.173137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44796E-03 rms(broyden)= 0.44700E-03
rms(prec ) = 0.65134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
10.6071 5.7449 5.7449 3.5106 2.3025 2.3025 1.7610 1.3558 1.3558 1.4095
1.4095 1.2297 0.9894 0.9894 0.0097 0.7992 0.7992 0.7438 0.7438 0.7085
0.6027 0.6027 0.6117 0.4833 0.4138 0.1651 0.1651 0.1700 0.1820 0.3701
0.3701 0.3388 0.3262 0.3124 0.2977 0.2812 0.2812 0.2715 0.2629 0.2313
0.2319 0.2350 0.2458 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47902663
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.98314319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18519432
PAW double counting = 61648.43118790 -60027.03195173
entropy T*S EENTRO = 0.00107938
eigenvalues EBANDS = -2552.72216113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86663816 eV
energy without entropy = -417.86771754 energy(sigma->0) = -417.86699795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2474
total energy-change (2. order) :-0.3919517E-04 (-0.9528373E-08)
number of electron 674.0000009 magnetization 0.0000936
augmentation part 200.1798798 magnetization 0.0007384
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.039891 electrons x Angstroem
Tr[quadrupol] -14400.434790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -0.826663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18323E-03 rms(broyden)= 0.18081E-03
rms(prec ) = 0.21810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
10.4360 4.6619 3.4359 2.6698 2.0039 1.8891 1.6482 1.4864 1.4864 1.1755
1.0899 0.9747 0.0081 0.8207 0.8207 0.7088 0.6924 0.6924 0.6128 0.5683
0.5293 0.4343 0.3983 0.1645 0.1679 0.1878 0.3568 0.3395 0.3395 0.3104
0.2230 0.3013 0.2331 0.2357 0.2469 0.2520 0.2910 0.2799 0.2666 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82550041
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.97060835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18503727
PAW double counting = 61648.42515723 -60027.02604354
entropy T*S EENTRO = 0.00107520
eigenvalues EBANDS = -2553.08092523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86667735 eV
energy without entropy = -417.86775255 energy(sigma->0) = -417.86703575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.2035640E-04 (-0.1629282E-07)
number of electron 674.0000009 magnetization 0.0002227
augmentation part 200.1798603 magnetization 0.0004707
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.040228 electrons x Angstroem
Tr[quadrupol] -14400.439294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -0.713602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67664E-03 rms(broyden)= 0.67598E-03
rms(prec ) = 0.99349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
10.4353 4.7219 3.5686 3.0451 2.0730 2.0730 1.7419 1.4990 1.4990 1.1655
1.1271 0.9799 0.8309 0.8309 0.7835 0.0072 0.7076 0.6955 0.6168 0.6168
0.5288 0.4345 0.4152 0.1646 0.1677 0.1767 0.1916 0.3833 0.3536 0.3407
0.2332 0.2356 0.3155 0.3094 0.3023 0.2466 0.2507 0.2905 0.2806 0.2662
0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93856005
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399913.94122743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18499004
PAW double counting = 61648.43976785 -60027.04077785
entropy T*S EENTRO = 0.00107401
eigenvalues EBANDS = -2553.22321405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86669771 eV
energy without entropy = -417.86777172 energy(sigma->0) = -417.86705571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2498
total energy-change (2. order) :-0.1924924E-04 (-0.1063768E-07)
number of electron 674.0000009 magnetization 0.0002628
augmentation part 200.1798543 magnetization 0.0004433
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.040550 electrons x Angstroem
Tr[quadrupol] -14400.443286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -0.719325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54543E-03 rms(broyden)= 0.54464E-03
rms(prec ) = 0.80386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
10.4720 5.0405 4.0247 3.2382 2.1956 2.1956 1.7761 1.5135 1.5135 1.1761
1.1330 1.0013 0.8443 0.8443 0.8447 0.0090 0.7043 0.6771 0.6499 0.5893
0.5893 0.5251 0.4398 0.4021 0.1645 0.1678 0.1757 0.1881 0.3574 0.3529
0.3407 0.3119 0.2332 0.2354 0.2458 0.2493 0.2640 0.2640 0.2983 0.2905
0.2805 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93283685
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399914.00776074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18508255
PAW double counting = 61648.43289750 -60027.03394479
entropy T*S EENTRO = 0.00107403
eigenvalues EBANDS = -2553.15103201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86671696 eV
energy without entropy = -417.86779099 energy(sigma->0) = -417.86707497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1793351E-04 (-0.7818738E-08)
number of electron 674.0000009 magnetization 0.0001561
augmentation part 200.1798570 magnetization 0.0002847
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.040787 electrons x Angstroem
Tr[quadrupol] -14400.439991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -0.845210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39481E-03 rms(broyden)= 0.39373E-03
rms(prec ) = 0.57957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
10.4709 5.8077 4.3264 3.2296 2.2441 2.2441 1.8294 1.5577 1.5577 1.1930
1.1438 1.0859 0.8794 0.8503 0.8503 0.0138 0.7392 0.6823 0.6823 0.6203
0.6203 0.5485 0.5248 0.4333 0.3999 0.1645 0.1678 0.1731 0.1849 0.3572
0.3479 0.3411 0.3112 0.2314 0.2354 0.2456 0.2492 0.2647 0.2647 0.2913
0.2913 0.2807 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80695074
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399914.05232537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18514378
PAW double counting = 61648.43140031 -60027.03252389
entropy T*S EENTRO = 0.00107480
eigenvalues EBANDS = -2552.98058490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86673489 eV
energy without entropy = -417.86780969 energy(sigma->0) = -417.86709316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2399
total energy-change (2. order) :-0.2037078E-04 (-0.8231985E-08)
number of electron 674.0000009 magnetization 0.0001041
augmentation part 200.1798658 magnetization 0.0002072
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.040973 electrons x Angstroem
Tr[quadrupol] -14400.435392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -0.971328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28976E-03 rms(broyden)= 0.28828E-03
rms(prec ) = 0.42197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
10.4904 6.5087 4.3678 3.2141 2.4458 2.0840 2.0840 1.5605 1.5605 1.2870
1.1541 1.0906 0.9370 0.0139 0.8411 0.8411 0.8040 0.7031 0.6455 0.6327
0.6327 0.5647 0.5280 0.4387 0.4060 0.3985 0.1646 0.1678 0.1731 0.1848
0.3581 0.3476 0.3365 0.3099 0.2291 0.2343 0.2452 0.2489 0.2579 0.2676
0.2921 0.2893 0.2795 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68083248
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399914.07023186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18515576
PAW double counting = 61648.43173621 -60027.03291953
entropy T*S EENTRO = 0.00107515
eigenvalues EBANDS = -2552.83653314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86675526 eV
energy without entropy = -417.86783042 energy(sigma->0) = -417.86711365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2483
total energy-change (2. order) :-0.1549231E-04 (-0.9814189E-08)
number of electron 674.0000009 magnetization 0.0000233
augmentation part 200.1798695 magnetization 0.0001059
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.041129 electrons x Angstroem
Tr[quadrupol] -14400.430445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.097739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16100E-03 rms(broyden)= 0.15831E-03
rms(prec ) = 0.22914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
9.2437 5.2107 3.3237 2.6527 2.3082 2.0323 1.8631 1.4066 1.4066 1.1910
1.0077 0.9030 0.9030 0.0145 0.7858 0.7858 0.6929 0.6354 0.6354 0.5935
0.6128 0.4761 0.1648 0.1821 0.4094 0.2021 0.3951 0.3650 0.3650 0.3408
0.2293 0.2293 0.2483 0.3036 0.2561 0.2607 0.2979 0.2737 0.2853 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55442139
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399914.08488508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18516499
PAW double counting = 61648.43312851 -60027.03435351
entropy T*S EENTRO = 0.00107587
eigenvalues EBANDS = -2552.69545259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86677076 eV
energy without entropy = -417.86784663 energy(sigma->0) = -417.86712938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.1188524E-04 (-0.9375518E-08)
number of electron 674.0000009 magnetization -0.0001404
augmentation part 200.1798692 magnetization -0.0000592
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.041237 electrons x Angstroem
Tr[quadrupol] -14400.424623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.223660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72109E-04 rms(broyden)= 0.65905E-04
rms(prec ) = 0.92564E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
9.2652 5.7102 3.4587 2.7339 2.5060 2.1278 1.8920 1.4698 1.4698 1.1881
0.9940 0.9940 0.9419 0.8052 0.8052 0.0140 0.6969 0.6399 0.6399 0.5945
0.6129 0.5125 0.4376 0.1648 0.4107 0.3934 0.1799 0.3562 0.3562 0.2006
0.3371 0.2294 0.2294 0.3049 0.2986 0.2482 0.2571 0.2571 0.2829 0.2739
0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42849966
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399914.08718438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18515586
PAW double counting = 61648.43295537 -60027.03416044
entropy T*S EENTRO = 0.00107616
eigenvalues EBANDS = -2552.56725452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86678264 eV
energy without entropy = -417.86785880 energy(sigma->0) = -417.86714136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2443
total energy-change (2. order) :-0.8846197E-05 (-0.1044952E-07)
number of electron 674.0000009 magnetization -0.0001404
augmentation part 200.1798692 magnetization -0.0000592
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.041341 electrons x Angstroem
Tr[quadrupol] -14400.418667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.350091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30206908
Ewald energy TEWEN = 350018.82349634
-Hartree energ DENC = -399914.08709590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18513147
PAW double counting = 61648.43226747 -60027.03346571
entropy T*S EENTRO = 0.00107632
eigenvalues EBANDS = -2552.44090387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86679149 eV
energy without entropy = -417.86786781 energy(sigma->0) = -417.86715026
--------------------------------------------------------------------------------------------------------
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 -73.8798 2 -73.8758 3 -73.8828 4 -73.8684 5 -73.8833
6 -73.8569 7 -73.8756 8 -73.8824 9 -73.8547 10 -73.8721
11 -73.8700 12 -73.8712 13 -73.8586 14 -73.8652 15 -73.8751
16 -73.8641 17 -74.3923 18 -74.3908 19 -74.4005 20 -74.3876
21 -74.3879 22 -74.3921 23 -74.3897 24 -74.3699 25 -74.3964
26 -74.4023 27 -74.3854 28 -74.3698 29 -74.4068 30 -74.3943
31 -74.3642 32 -74.4007 33 -74.3955 34 -74.3699 35 -74.4111
36 -74.3859 37 -74.3746 38 -74.3854 39 -74.3852 40 -74.3789
41 -74.3901 42 -74.4012 43 -74.4011 44 -74.3858 45 -74.3857
46 -74.3906 47 -74.3891 48 -74.3764 49 -73.9881 50 -73.8442
51 -74.1053 52 -73.8573 53 -73.8735 54 -73.8891 55 -73.8692
56 -73.8964 57 -73.8503 58 -73.8643 59 -73.8805 60 -73.8896
61 -73.8991 62 -73.8766 63 -73.9066 64 -73.8943 65 -40.8352
66 -40.6411 67 -39.9097 68 -40.4257 69 -77.4845 70 -77.0186
71 -76.2489 72 -76.4486 73 -94.6708
E-fermi : -0.2223 XC(G=0): -5.1610 alpha+bet : -5.3858
Fermi energy: -0.2222900441
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1061 1.00000
2 -21.9529 1.00000
3 -21.3529 1.00000
4 -20.6415 1.00000
5 -10.4073 1.00000
6 -9.8213 1.00000
7 -9.5614 1.00000
8 -9.2393 1.00000
9 -8.4628 1.00000
10 -7.9900 1.00000
11 -7.9850 1.00000
12 -7.9828 1.00000
13 -7.9799 1.00000
14 -7.9752 1.00000
15 -7.9727 1.00000
16 -7.3668 1.00000
17 -7.2999 1.00000
18 -7.1874 1.00000
19 -7.0548 1.00000
20 -7.0495 1.00000
21 -7.0475 1.00000
22 -6.9185 1.00000
23 -6.9084 1.00000
24 -6.9067 1.00000
25 -6.9055 1.00000
26 -6.8934 1.00000
27 -6.8894 1.00000
28 -6.8868 1.00000
29 -6.8842 1.00000
30 -6.8832 1.00000
31 -6.5501 1.00000
32 -6.4480 1.00000
33 -6.4441 1.00000
34 -6.4373 1.00000
35 -6.4206 1.00000
36 -6.3515 1.00000
37 -6.1606 1.00000
38 -6.1489 1.00000
39 -6.1479 1.00000
40 -6.1433 1.00000
41 -6.1430 1.00000
42 -6.1400 1.00000
43 -6.1376 1.00000
44 -6.1370 1.00000
45 -6.1349 1.00000
46 -6.1333 1.00000
47 -6.1301 1.00000
48 -6.1291 1.00000
49 -6.1278 1.00000
50 -6.1272 1.00000
51 -6.1258 1.00000
52 -6.0467 1.00000
53 -6.0408 1.00000
54 -6.0404 1.00000
55 -5.9885 1.00000
56 -5.9853 1.00000
57 -5.9765 1.00000
58 -5.9714 1.00000
59 -5.9708 1.00000
60 -5.9670 1.00000
61 -5.8348 1.00000
62 -5.7943 1.00000
63 -5.7870 1.00000
64 -5.7844 1.00000
65 -5.7788 1.00000
66 -5.7782 1.00000
67 -5.6808 1.00000
68 -5.6601 1.00000
69 -5.6554 1.00000
70 -5.6532 1.00000
71 -5.6504 1.00000
72 -5.6490 1.00000
73 -5.5899 1.00000
74 -5.3128 1.00000
75 -5.3076 1.00000
76 -5.3065 1.00000
77 -5.3033 1.00000
78 -5.3020 1.00000
79 -5.2991 1.00000
80 -5.2257 1.00000
81 -5.2124 1.00000
82 -5.2091 1.00000
83 -5.1686 1.00000
84 -5.1455 1.00000
85 -5.1443 1.00000
86 -5.1418 1.00000
87 -5.1381 1.00000
88 -5.1162 1.00000
89 -5.1087 1.00000
90 -5.1084 1.00000
91 -5.1037 1.00000
92 -5.1024 1.00000
93 -5.0961 1.00000
94 -5.0922 1.00000
95 -4.8258 1.00000
96 -4.7196 1.00000
97 -4.6980 1.00000
98 -4.6951 1.00000
99 -4.6883 1.00000
100 -4.6832 1.00000
101 -4.6672 1.00000
102 -4.6473 1.00000
103 -4.6454 1.00000
104 -4.6444 1.00000
105 -4.6399 1.00000
106 -4.6370 1.00000
107 -4.6319 1.00000
108 -4.6296 1.00000
109 -4.6283 1.00000
110 -4.6262 1.00000
111 -4.6200 1.00000
112 -4.6122 1.00000
113 -4.5628 1.00000
114 -4.5097 1.00000
115 -4.5022 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63566
E6 (eV) : -19.8909
E8 (eV) : -17.7448
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385705.68313384948.70192************ -263.29299 182.64204 157.95492
Hartree395893.96534395276.30048************ -130.70430 139.13575 174.29284
E(xc) -2990.14264 -2990.68383 -3010.00831 -0.51920 0.15492 -0.17566
Local ************************799701.80660 369.56115 -316.94457 -336.85968
n-local 307.08957 308.03409 242.07946 -0.54927 -0.33821 -0.34900
augment 3336.11797 3336.22789 3451.55651 0.94970 -0.52523 0.11093
Kinetic 9847.85822 9851.68267 10178.52055 24.23354 -4.51877 5.69384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61133 -39.54679 -26.57847 0.00577 -0.01495 -0.03595
-------------------------------------------------------------------------------------
Total -68.85157 -67.23619 -1.03999 -0.31559 -0.40901 0.63225
in kB -35.66903 -34.83218 -0.53877 -0.16349 -0.21189 0.32754
external pressure = -23.68 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 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)
-----------------------------------------------------------------------------------
11.05623 6.38920 29.04685 0.000249 0.000408 -0.016012
9.67151 8.78768 29.04459 0.000683 -0.001711 -0.012793
8.28668 6.38960 29.04525 0.000606 0.000593 -0.023207
6.89953 8.79015 29.04019 -0.000287 0.000104 -0.024362
12.44328 3.98755 0.00223 0.001660 -0.000613 -0.006532
11.05711 1.58871 29.04582 -0.000980 -0.000008 -0.021891
9.67219 3.98710 29.04314 0.000429 -0.002937 -0.024154
2.74279 1.58908 0.00402 -0.000503 0.000295 -0.009596
15.21338 8.79074 29.04045 0.001058 0.000562 -0.019295
13.82728 6.38870 29.04857 0.000641 0.000998 -0.009026
12.44265 8.78845 29.04299 0.001236 0.000346 -0.019051
5.51302 6.38943 29.04438 0.001457 -0.000408 -0.014378
8.28663 1.58609 29.04464 0.002050 0.000634 -0.023014
6.89961 3.98668 29.04446 0.000836 0.000491 -0.010628
5.51308 1.58632 0.00042 0.001681 -0.001668 -0.011459
4.12635 3.98683 0.00147 0.000482 0.000931 -0.016417
12.44330 7.18560 2.28791 0.003347 -0.001359 -0.006364
11.06010 4.78745 2.28852 0.005741 -0.000057 -0.012234
9.67315 7.18687 2.29055 0.001716 0.002065 -0.006429
13.83384 4.78470 2.30335 0.001275 -0.000978 0.005573
11.05677 9.58681 2.28892 -0.001115 0.002505 -0.006880
4.13014 2.39137 2.30827 -0.005857 0.000606 -0.002632
8.28949 9.58956 2.28625 0.002237 0.004362 -0.009954
12.45551 2.39237 2.30218 0.009277 0.006758 0.001656
8.28748 4.78642 2.28010 0.001118 0.002717 -0.014097
6.90156 7.18927 2.27998 0.001908 0.001749 -0.009484
5.51275 4.78588 2.28923 -0.000027 0.001791 -0.005331
15.21480 7.18452 2.28249 0.001875 -0.003448 -0.008773
9.67546 2.38675 2.28719 0.004811 0.003686 -0.007887
13.82970 9.58992 2.28599 0.001003 0.001470 -0.012203
6.89533 2.38829 2.28809 -0.004008 0.004488 -0.010961
16.60360 9.59333 2.28113 0.006244 0.002033 -0.013769
5.50447 3.18855 4.55846 -0.006473 -0.001376 0.012055
4.13056 5.58412 4.55540 0.002328 0.009931 0.031378
2.75969 3.19343 4.59197 -0.001613 0.005393 0.038230
12.44277 5.58379 4.54977 -0.001076 0.005173 0.026784
6.90261 0.78667 4.54353 0.004388 0.005835 0.015650
11.06171 7.98507 4.54439 0.003718 0.007396 0.017459
4.12816 0.78082 4.55196 -0.001724 0.002132 0.024585
13.83412 7.98993 4.53511 0.000251 0.004905 0.018008
9.67512 5.57981 4.54311 -0.001800 0.005035 0.016891
8.29131 3.17794 4.52902 0.002674 0.004883 0.004679
6.90680 5.59218 4.52657 -0.000663 0.008485 0.015499
11.06654 3.18058 4.54339 -0.005484 0.008164 0.023314
8.28620 7.98966 4.53849 -0.000732 -0.000082 0.022024
1.36075 0.79031 4.54462 -0.003556 0.002722 0.016259
5.51362 7.99685 4.52460 0.000101 -0.000301 0.018967
9.67641 0.78689 4.54599 -0.001501 0.005055 0.016073
6.90841 3.98111 6.77681 0.002052 0.000247 -0.029600
5.51660 1.56352 6.84360 0.001298 0.009496 -0.008960
4.10841 3.98890 6.91030 0.007925 -0.000488 -0.005148
8.28988 1.57679 6.85165 -0.003759 0.011643 -0.001431
5.52632 6.41106 6.80938 -0.006185 -0.003192 0.007036
15.21748 8.78853 6.84269 -0.002709 0.007194 -0.011272
13.81656 6.40372 6.83445 0.002176 0.002134 -0.002449
12.44520 8.78286 6.84538 -0.000160 0.010336 -0.010019
2.73705 1.56542 6.85831 -0.006058 0.002399 -0.007874
12.42357 3.98429 6.85628 -0.007992 0.004595 -0.010913
11.05823 1.58000 6.85060 -0.008792 0.009154 -0.010674
9.67939 3.98090 6.84157 -0.012845 0.012958 0.007541
9.67403 8.77851 6.84823 -0.005631 0.001074 -0.013720
8.29743 6.38889 6.84336 -0.014225 -0.007676 0.017071
6.90426 8.78475 6.83975 -0.003451 -0.000762 -0.012937
11.05607 6.38425 6.84980 -0.009281 0.005619 -0.014541
7.62480 3.47482 9.31129 -0.156691 0.123323 -0.041623
7.52255 5.02578 9.14837 -0.159476 -0.227611 0.093346
5.28040 4.31098 9.33768 -0.221154 -0.065406 -0.057568
4.04707 5.28655 9.26920 -0.008676 -0.240870 -0.022285
7.02402 4.23640 9.49461 0.275587 0.053029 -0.189630
4.28849 4.33352 9.20614 0.137733 0.123170 -0.023909
8.69532 4.34660 11.75924 -0.944774 -0.015495 0.386863
6.55841 5.59364 12.15275 -0.073945 0.127894 0.026545
7.24395 4.32856 11.99922 1.189353 -0.042515 -0.000118
-----------------------------------------------------------------------------------
total drift: 0.000144 0.000228 -0.006256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5024517233 eV
energy without entropy= -455.5035280421 energy(sigma->0) = -455.50281050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.792
4 0.375 0.213 7.203 7.792
5 0.375 0.215 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.215 7.202 7.792
9 0.375 0.213 7.205 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.197 7.836
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.837
23 0.366 0.273 7.198 7.837
24 0.365 0.272 7.200 7.838
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.201 7.838
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.192 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.273 7.198 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 7.838
49 0.372 0.225 7.214 7.811
50 0.374 0.212 7.211 7.797
51 0.353 0.229 7.178 7.760
52 0.376 0.215 7.206 7.797
53 0.377 0.216 7.215 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.207 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.802
63 0.377 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.148 0.617 0.345 2.109
66 1.136 0.614 0.338 2.087
67 1.136 0.674 0.335 2.145
68 1.160 0.616 0.344 2.120
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.621 0.000 0.776
72 0.155 0.623 0.000 0.778
73 0.522 0.693 0.108 1.323
--------------------------------------------------
tot 29.39 21.37 462.30 513.06
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): 6480.498
User time (sec): 5045.988
System time (sec): 1434.510
Elapsed time (sec): 6494.938
Maximum memory used (kb): 221436.
Average memory used (kb): N/A
Minor page faults: 173041
Major page faults: 0
Voluntary context switches: 3775