./iterations/neb1_max1_image03_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 02:15:46
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 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.79
20 2.80
6 0.915 0.166 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 2.81
7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.80
11 0.665 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 0.166 1.000- 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 2.80
16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.79 5 2.80 10 2.80
21 0.499 0.999 0.079- 37 2.77 38 2.77 39 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.249 0.999 0.079- 45 2.76 46 2.77 21 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.79 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 2.79 5 2.79 35 2.80 6 2.81
25 0.499 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 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.77 3 2.79 12 2.79 4 2.79
27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.79 12 2.79 9 2.79
29 0.749 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 24 2.78
31 2.78 6 2.79 7 2.79 13 2.79
30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.77 13 2.79 9 2.79 11 2.79
31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.80
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.583 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 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.76 43 2.77 39 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 32 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 32 2.77 46 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 43 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 50 2.80 49 2.80 35 2.80
53 2.81 34 2.84 33 2.84
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 49 2.77 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.81
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.665 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.499 0.360 0.323- 69 0.98 66 1.56 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.99 65 1.56 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 1.00 68 1.58 66 2.31 65 2.41 51 2.71
68 0.088 0.541 0.320- 70 0.98 67 1.58 51 2.67
69 0.407 0.441 0.330- 65 0.98 66 0.99
70 0.163 0.444 0.316- 68 0.98 67 1.00
71 0.552 0.456 0.404-
72 0.295 0.587 0.421-
73 0.421 0.455 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665059110 0.665754370 0.999841440
0.415211710 0.915606210 0.999779520
0.415197290 0.665787130 0.999808220
0.165100300 0.915799290 0.999670360
0.915188080 0.415654060 0.000038700
0.915108510 0.165772190 0.999812960
0.665251450 0.415622470 0.999746050
0.165153640 0.165802460 0.000085000
0.914983610 0.915847010 0.999675060
0.915035610 0.665713880 0.999885290
0.665143740 0.915666500 0.999739960
0.165063540 0.665776040 0.999782270
0.665301880 0.165566120 0.999783920
0.415213560 0.415584360 0.999779970
0.415163780 0.165588780 0.999994340
0.165098840 0.415598490 0.000022010
0.748624970 0.748782530 0.078542890
0.748718960 0.498961640 0.078563980
0.498685560 0.748879500 0.078623080
0.998970120 0.498736470 0.078949040
0.498550160 0.998849500 0.078568910
0.248502210 0.249304440 0.079079180
0.248744720 0.999063350 0.078500670
0.999166960 0.249381340 0.078914760
0.498694590 0.498877720 0.078350400
0.248598000 0.749069850 0.078344310
0.248518620 0.498828380 0.078586780
0.998656690 0.748684940 0.078408140
0.748817550 0.248930210 0.078528670
0.748507650 0.999093860 0.078500040
0.498169720 0.249062040 0.078554720
0.998517480 0.999362410 0.078372000
0.331004310 0.332342660 0.156722230
0.082390280 0.581687130 0.156683760
0.083084630 0.332801380 0.157688220
0.832053860 0.581886540 0.156374200
0.582252730 0.082172790 0.156161690
0.582445300 0.831917730 0.156220160
0.332266540 0.081576230 0.156409450
0.832305050 0.832332370 0.155933770
0.582554570 0.581471400 0.156223510
0.582934110 0.331249680 0.155730240
0.332280330 0.582637910 0.155723960
0.832974130 0.331568030 0.156152730
0.331923310 0.832276560 0.156082520
0.082074520 0.082491310 0.156182550
0.081485010 0.832957870 0.155644140
0.832333510 0.082145550 0.156317700
0.416864950 0.414754670 0.233321170
0.417069070 0.162852690 0.235301410
0.164096070 0.415246220 0.237631550
0.666290720 0.164388990 0.235685750
0.165386820 0.667649850 0.234392940
0.915592590 0.915375810 0.235399650
0.913520020 0.666970250 0.235118400
0.665862240 0.914838870 0.235441580
0.166026770 0.163055780 0.235704130
0.913724960 0.415120330 0.235688820
0.915783720 0.164728910 0.235599070
0.666389990 0.414760700 0.235373520
0.416101920 0.914373520 0.235529390
0.416288070 0.665489250 0.235490090
0.165898060 0.915021510 0.235294280
0.665407500 0.665070020 0.235591650
0.498726930 0.359585730 0.323137180
0.411618420 0.520158540 0.315698200
0.251824430 0.444579050 0.321861840
0.088494940 0.541016450 0.319538670
0.406983900 0.441052820 0.329766460
0.163314920 0.443768740 0.316132930
0.551756090 0.455813930 0.404402270
0.294866310 0.586688230 0.421435050
0.421193990 0.455435880 0.412161970
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66505911 0.66575437 0.99984144
0.41521171 0.91560621 0.99977952
0.41519729 0.66578713 0.99980822
0.16510030 0.91579929 0.99967036
0.91518808 0.41565406 0.00003870
0.91510851 0.16577219 0.99981296
0.66525145 0.41562247 0.99974605
0.16515364 0.16580246 0.00008500
0.91498361 0.91584701 0.99967506
0.91503561 0.66571388 0.99988529
0.66514374 0.91566650 0.99973996
0.16506354 0.66577604 0.99978227
0.66530188 0.16556612 0.99978392
0.41521356 0.41558436 0.99977997
0.41516378 0.16558878 0.99999434
0.16509884 0.41559849 0.00002201
0.74862497 0.74878253 0.07854289
0.74871896 0.49896164 0.07856398
0.49868556 0.74887950 0.07862308
0.99897012 0.49873647 0.07894904
0.49855016 0.99884950 0.07856891
0.24850221 0.24930444 0.07907918
0.24874472 0.99906335 0.07850067
0.99916696 0.24938134 0.07891476
0.49869459 0.49887772 0.07835040
0.24859800 0.74906985 0.07834431
0.24851862 0.49882838 0.07858678
0.99865669 0.74868494 0.07840814
0.74881755 0.24893021 0.07852867
0.74850765 0.99909386 0.07850004
0.49816972 0.24906204 0.07855472
0.99851748 0.99936241 0.07837200
0.33100431 0.33234266 0.15672223
0.08239028 0.58168713 0.15668376
0.08308463 0.33280138 0.15768822
0.83205386 0.58188654 0.15637420
0.58225273 0.08217279 0.15616169
0.58244530 0.83191773 0.15622016
0.33226654 0.08157623 0.15640945
0.83230505 0.83233237 0.15593377
0.58255457 0.58147140 0.15622351
0.58293411 0.33124968 0.15573024
0.33228033 0.58263791 0.15572396
0.83297413 0.33156803 0.15615273
0.33192331 0.83227656 0.15608252
0.08207452 0.08249131 0.15618255
0.08148501 0.83295787 0.15564414
0.83233351 0.08214555 0.15631770
0.41686495 0.41475467 0.23332117
0.41706907 0.16285269 0.23530141
0.16409607 0.41524622 0.23763155
0.66629072 0.16438899 0.23568575
0.16538682 0.66764985 0.23439294
0.91559259 0.91537581 0.23539965
0.91352002 0.66697025 0.23511840
0.66586224 0.91483887 0.23544158
0.16602677 0.16305578 0.23570413
0.91372496 0.41512033 0.23568882
0.91578372 0.16472891 0.23559907
0.66638999 0.41476070 0.23537352
0.41610192 0.91437352 0.23552939
0.41628807 0.66548925 0.23549009
0.16589806 0.91502151 0.23529428
0.66540750 0.66507002 0.23559165
0.49872693 0.35958573 0.32313718
0.41161842 0.52015854 0.31569820
0.25182443 0.44457905 0.32186184
0.08849494 0.54101645 0.31953867
0.40698390 0.44105282 0.32976646
0.16331492 0.44376874 0.31613293
0.55175609 0.45581393 0.40440227
0.29486631 0.58668823 0.42143505
0.42119399 0.45543588 0.41216197
position of ions in cartesian coordinates (Angst):
11.06401969 6.39226517 29.04780381
9.67902774 8.79122684 29.04600488
8.29400833 6.39257972 29.04683869
6.90713792 8.79308070 29.04283352
12.45075600 3.99091781 0.00112433
11.06466620 1.59166780 29.04697640
9.67955850 3.99061449 29.04503250
2.75015948 1.59195844 0.00246945
15.22128359 8.79353889 29.04297007
13.83525965 6.39187640 29.04907776
12.45033333 8.79180572 29.04485557
5.52073902 6.39247324 29.04608478
8.29394278 1.58968922 29.04613272
6.90720220 3.99024858 29.04601796
5.52081234 1.58990679 29.05224592
4.13428369 3.99038425 0.00063944
12.45076845 7.18946311 2.28186027
11.06694093 4.79079861 2.28247299
9.68025280 7.19039418 2.28418998
13.84020225 4.78863664 2.29365991
11.06444779 9.59049036 2.28261621
4.13712577 2.39370579 2.29744079
8.29606537 9.59254365 2.28063368
12.46009694 2.39444415 2.29266399
8.29448058 4.78999285 2.27626797
6.90861227 7.19222183 2.27609104
5.52053115 4.78951911 2.28313538
15.22230409 7.18852610 2.27794546
9.68199730 2.39011260 2.28144715
13.83705604 9.59283659 2.28061538
6.90382071 2.39137837 2.28220396
16.61037867 9.59541509 2.27689550
5.51213649 3.19100032 4.55315854
4.13800621 5.58509046 4.55204089
2.76601873 3.19540474 4.58122288
12.45055664 5.58700510 4.54304743
6.91089843 0.78898508 4.53687350
11.06920691 7.98768881 4.53857219
4.13601958 0.78325718 4.54407153
13.84167546 7.99166999 4.53025188
9.68208170 5.58301912 4.53866952
8.29919807 3.18050604 4.52433884
6.91378277 5.59421941 4.52415639
11.07313148 3.18356268 4.53661319
8.29368386 7.99113413 4.53457342
1.36723842 0.79204336 4.53747953
5.52087632 7.99767575 4.52183743
9.68336798 0.78872353 4.54140597
6.92091165 3.98228228 6.77854238
5.52676872 1.56363612 6.83607312
4.12121328 3.98700192 6.90376931
8.29838059 1.57838696 6.84723913
5.53471057 6.41046469 6.80967988
15.22542322 8.78901464 6.83892723
13.82542108 6.40393949 6.83075624
12.45371135 8.78385920 6.84014540
2.74461371 1.56558609 6.84777311
12.43157583 3.98579318 6.84732832
11.06636881 1.58165071 6.84472086
9.68740420 3.98234018 6.83816809
9.68206405 8.77939112 6.84269649
8.30445041 6.38971961 6.84155473
6.91167102 8.78561282 6.83586598
11.06408859 6.38569436 6.84450529
7.52268097 3.45257567 9.38791396
7.44704497 4.99432143 9.17179366
5.25645390 4.26864217 9.35086225
3.98023209 5.19458942 9.28336857
6.95714392 4.23478494 9.58051052
4.27066591 4.26086195 9.18442361
8.64404616 4.37651428 11.74886070
6.52143002 5.63310871 12.24370401
7.19442153 4.37288442 11.97429869
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4717 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4215668E+04 (-0.2538224E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.363577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010986 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121602
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400491.23711929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55299878
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00005144
eigenvalues EBANDS = 2460.60546200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.66849541 eV
energy without entropy = 4215.66844397 energy(sigma->0) = 4215.66847827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4321854E+04 (-0.3924116E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.363577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010986 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121602
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400491.23711929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55299878
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00437280
eigenvalues EBANDS = -1861.25289147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.18553669 eV
energy without entropy = -106.18990949 energy(sigma->0) = -106.18699429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3209639E+03 (-0.3002511E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.363577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010986 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121602
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400491.23711929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55299878
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01370351
eigenvalues EBANDS = -2182.22607353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.14938805 eV
energy without entropy = -427.16309156 energy(sigma->0) = -427.15395589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8507411E+01 (-0.8403513E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.363577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010986 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121602
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400491.23711929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55299878
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01462612
eigenvalues EBANDS = -2190.73440699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65679890 eV
energy without entropy = -435.67142502 energy(sigma->0) = -435.66167427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2911741E+00 (-0.2904431E+00)
number of electron 674.0000006 magnetization 69.8775590
augmentation part 188.3476785 magnetization 53.6260773
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.363577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99514E+01 rms(broyden)= 0.99510E+01
rms(prec ) = 0.10026E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121602
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400491.23711929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55299878
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01451820
eigenvalues EBANDS = -2191.02547317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.94797300 eV
energy without entropy = -435.96249120 energy(sigma->0) = -435.95281240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.4661436E+02 (-0.1081611E+02)
number of electron 674.0000007 magnetization 67.2248327
augmentation part 199.6498398 magnetization 50.7518638
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.865235 electrons x Angstroem
Tr[quadrupol] -14387.483786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021902 eV
added-field ion interaction 43.827911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73150E+01 rms(broyden)= 0.73142E+01
rms(prec ) = 0.78630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.45821178
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399630.42218700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25721153
PAW double counting = 52073.24708974 -50365.23247173
entropy T*S EENTRO = 0.01022180
eigenvalues EBANDS = -2963.90564895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.33361007 eV
energy without entropy = -389.34383187 energy(sigma->0) = -389.33701734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.4238645E+03 (-0.4434654E+02)
number of electron 674.0000006 magnetization 65.7384709
augmentation part 181.0539929 magnetization 46.0803795
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.822372 electrons x Angstroem
Tr[quadrupol] -14390.231500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.361693 eV
added-field ion interaction -488.071210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14879E+02 rms(broyden)= 0.14878E+02
rms(prec ) = 0.20150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.0319 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 864.21929853
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400553.41409799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.35867797
PAW double counting = 55821.39254295 -54144.52419025
entropy T*S EENTRO = -0.00264302
eigenvalues EBANDS = -1891.48162300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -813.19807204 eV
energy without entropy = -813.19542902 energy(sigma->0) = -813.19719103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9986
total energy-change (2. order) : 0.3177296E+03 (-0.1167042E+02)
number of electron 674.0000007 magnetization 62.7647518
augmentation part 195.6426712 magnetization 50.7672597
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.258157 electrons x Angstroem
Tr[quadrupol] -14405.148900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.149182 eV
added-field ion interaction 121.123000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90030E+01 rms(broyden)= 0.90027E+01
rms(prec ) = 0.10195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
1.3924 0.3379 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1474.62601994
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400257.42769001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.82044143
PAW double counting = 57690.39815980 -56037.40022236
entropy T*S EENTRO = -0.00993092
eigenvalues EBANDS = -2455.72916691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.46842627 eV
energy without entropy = -495.45849535 energy(sigma->0) = -495.46511596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.8790517E+02 (-0.6922552E+01)
number of electron 674.0000007 magnetization 60.1983546
augmentation part 200.8149121 magnetization 48.6982570
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.046180 electrons x Angstroem
Tr[quadrupol] -14378.319424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -2.614815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54237E+01 rms(broyden)= 0.54235E+01
rms(prec ) = 0.70982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.7428 0.6118 0.3734 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03732531
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399572.87868945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11862879
PAW double counting = 60604.62804567 -58983.53999180
entropy T*S EENTRO = -0.01641578
eigenvalues EBANDS = -2902.16612210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56325661 eV
energy without entropy = -407.54684083 energy(sigma->0) = -407.55778468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.1494918E+02 (-0.4038699E+01)
number of electron 674.0000007 magnetization 58.5759111
augmentation part 200.2506186 magnetization 43.6862956
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.131521 electrons x Angstroem
Tr[quadrupol] -14402.468342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.132919 eV
added-field ion interaction -95.251485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43975E+01 rms(broyden)= 0.43973E+01
rms(prec ) = 0.61657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
1.8909 0.5905 0.4357 0.3845 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1258.26779785
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400156.48127268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94514861
PAW double counting = 61323.17334347 -59697.00799429
entropy T*S EENTRO = -0.01161334
eigenvalues EBANDS = -2218.75345076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.61407838 eV
energy without entropy = -392.60246503 energy(sigma->0) = -392.61020726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) : 0.1044990E+02 (-0.2120005E+01)
number of electron 674.0000007 magnetization 56.9727296
augmentation part 199.7135901 magnetization 40.6396856
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.706641 electrons x Angstroem
Tr[quadrupol] -14416.077934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014609 eV
added-field ion interaction -25.252642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40683E+01 rms(broyden)= 0.40681E+01
rms(prec ) = 0.51005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
2.1523 0.6509 0.4251 0.4251 0.1238 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.38495139
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400393.25861341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.80651239
PAW double counting = 61797.96855275 -60173.30528361
entropy T*S EENTRO = -0.01797055
eigenvalues EBANDS = -2041.99628825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.16417654 eV
energy without entropy = -382.14620598 energy(sigma->0) = -382.15818635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) : 0.6552831E+01 (-0.7436853E+00)
number of electron 674.0000007 magnetization 55.8970312
augmentation part 200.6366213 magnetization 40.0936607
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.220682 electrons x Angstroem
Tr[quadrupol] -14406.749456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001425 eV
added-field ion interaction 8.544785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26644E+01 rms(broyden)= 0.26635E+01
rms(prec ) = 0.33318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.0820 0.5983 0.5983 0.4087 0.4087 0.1233 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.19556251
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400179.78528075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19769461
PAW double counting = 62463.23408504 -60846.90399530
entropy T*S EENTRO = -0.00029965
eigenvalues EBANDS = -2271.80307432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61134510 eV
energy without entropy = -375.61104545 energy(sigma->0) = -375.61124521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.7319791E+00 (-0.2946205E+00)
number of electron 674.0000007 magnetization 55.2260061
augmentation part 200.9103749 magnetization 39.2531493
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.484018 electrons x Angstroem
Tr[quadrupol] -14401.381596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006854 eV
added-field ion interaction 15.852814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22123E+01 rms(broyden)= 0.22122E+01
rms(prec ) = 0.28177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.0889 0.5525 0.5525 0.1234 0.4283 0.4283 0.3946 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.49816296
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400065.93931806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77043568
PAW double counting = 62241.81147097 -60623.64194124
entropy T*S EENTRO = -0.00380401
eigenvalues EBANDS = -2393.62833510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.87936604 eV
energy without entropy = -374.87556203 energy(sigma->0) = -374.87809804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.6011213E+00 (-0.1217280E+00)
number of electron 674.0000007 magnetization 53.6195547
augmentation part 200.9546924 magnetization 37.8061396
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.538076 electrons x Angstroem
Tr[quadrupol] -14397.821968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008470 eV
added-field ion interaction 16.017923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14291E+01 rms(broyden)= 0.14291E+01
rms(prec ) = 0.16681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.1293 0.8155 0.8155 0.5560 0.4157 0.4157 0.1234 0.2516 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.66165503
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399998.73313713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97337170
PAW double counting = 62231.09147131 -60612.87676505
entropy T*S EENTRO = -0.01378578
eigenvalues EBANDS = -2458.63501755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27824473 eV
energy without entropy = -374.26445895 energy(sigma->0) = -374.27364947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.4677005E+01 (-0.1387625E+00)
number of electron 674.0000007 magnetization 51.3829240
augmentation part 201.1211823 magnetization 35.6715697
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.690711 electrons x Angstroem
Tr[quadrupol] -14391.326745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013957 eV
added-field ion interaction 20.561717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13562E+01 rms(broyden)= 0.13561E+01
rms(prec ) = 0.15587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.0609 0.9619 0.9619 0.5538 0.5538 0.3617 0.3617 0.1234 0.2422 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.19996238
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399876.73861323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12187290
PAW double counting = 62300.08615408 -60682.82667374
entropy T*S EENTRO = -0.01021507
eigenvalues EBANDS = -2585.04169990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.95524983 eV
energy without entropy = -378.94503476 energy(sigma->0) = -378.95184481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.5247419E+01 (-0.1420522E+00)
number of electron 674.0000007 magnetization 48.9287566
augmentation part 200.8757601 magnetization 33.7318357
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.895677 electrons x Angstroem
Tr[quadrupol] -14390.922401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023470 eV
added-field ion interaction 53.387060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13066E+01 rms(broyden)= 0.13066E+01
rms(prec ) = 0.15572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.5969 1.4118 1.0733 0.6997 0.6997 0.3746 0.3746 0.1234 0.3491 0.2549
0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.01579222
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399870.64618886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12437618
PAW double counting = 62227.58662626 -60608.30751300
entropy T*S EENTRO = -0.01616587
eigenvalues EBANDS = -2628.21355853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.20266884 eV
energy without entropy = -384.18650297 energy(sigma->0) = -384.19728022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.4384116E+01 (-0.1600232E+00)
number of electron 674.0000007 magnetization 46.9360416
augmentation part 200.4613572 magnetization 32.0782443
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.884139 electrons x Angstroem
Tr[quadrupol] -14391.959612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022869 eV
added-field ion interaction 42.147539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90823E+00 rms(broyden)= 0.90820E+00
rms(prec ) = 0.99675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.8715 1.8715 0.8365 0.6884 0.6884 0.5696 0.3618 0.3618 0.1234 0.2571
0.2236 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.77687180
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399913.93874146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.24728082
PAW double counting = 62099.64146385 -60477.54377313
entropy T*S EENTRO = -0.00505942
eigenvalues EBANDS = -2578.01879049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.58678527 eV
energy without entropy = -388.58172585 energy(sigma->0) = -388.58509880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.3078431E+01 (-0.6184021E-01)
number of electron 674.0000007 magnetization 44.5735019
augmentation part 200.3851624 magnetization 30.1339818
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.989033 electrons x Angstroem
Tr[quadrupol] -14392.324862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028617 eV
added-field ion interaction 64.853411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63601E+00 rms(broyden)= 0.63600E+00
rms(prec ) = 0.67106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.9733 1.9733 0.8619 0.6672 0.6672 0.6629 0.3915 0.3915 0.4036 0.1234
0.2517 0.2381 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.47699587
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399911.84161662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.97716037
PAW double counting = 62080.18615238 -60457.70772802
entropy T*S EENTRO = -0.01019469
eigenvalues EBANDS = -2603.99994821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.66521616 eV
energy without entropy = -391.65502146 energy(sigma->0) = -391.66181793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.3078948E+01 (-0.5859454E-01)
number of electron 674.0000007 magnetization 41.2183591
augmentation part 200.4468063 magnetization 27.5916868
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.086629 electrons x Angstroem
Tr[quadrupol] -14391.302092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034544 eV
added-field ion interaction 77.737231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67856E+00 rms(broyden)= 0.67855E+00
rms(prec ) = 0.75993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
2.1282 2.1282 0.8986 0.8986 0.7200 0.7200 0.5886 0.3791 0.3791 0.1234
0.3084 0.2532 0.2314 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.35488984
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399880.66309105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76731831
PAW double counting = 62094.42785887 -60472.61726746
entropy T*S EENTRO = -0.01296733
eigenvalues EBANDS = -2648.25486805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.74416411 eV
energy without entropy = -394.73119679 energy(sigma->0) = -394.73984167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.3288427E+01 (-0.1013976E+00)
number of electron 674.0000007 magnetization 38.1318174
augmentation part 200.5048114 magnetization 25.6964400
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.149090 electrons x Angstroem
Tr[quadrupol] -14390.259667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038629 eV
added-field ion interaction 78.777204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75794E+00 rms(broyden)= 0.75793E+00
rms(prec ) = 0.87658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.2749 2.2749 1.0690 1.0690 0.7048 0.7048 0.5488 0.3719 0.3719 0.1234
0.3711 0.2983 0.2488 0.2236 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.39077720
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399857.55928373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.60324425
PAW double counting = 62065.68256601 -60444.22763729
entropy T*S EENTRO = -0.01257902
eigenvalues EBANDS = -2673.16364111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.03259094 eV
energy without entropy = -398.02001193 energy(sigma->0) = -398.02839794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.2563467E+01 (-0.8241918E-01)
number of electron 674.0000007 magnetization 34.0052074
augmentation part 200.4561318 magnetization 22.6790890
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.138544 electrons x Angstroem
Tr[quadrupol] -14389.733628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037924 eV
added-field ion interaction 61.069236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72671E+00 rms(broyden)= 0.72670E+00
rms(prec ) = 0.84348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
2.9627 2.2355 1.2801 1.2801 0.6726 0.6726 0.5956 0.5956 0.3748 0.3748
0.1234 0.3392 0.2493 0.2338 0.1892 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.68351492
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399857.15765103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87706037
PAW double counting = 62019.45773012 -60397.94067535
entropy T*S EENTRO = -0.01460337
eigenvalues EBANDS = -2656.75539686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.59605844 eV
energy without entropy = -400.58145507 energy(sigma->0) = -400.59119065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.3537716E+01 (-0.1244728E+00)
number of electron 674.0000007 magnetization 27.9174086
augmentation part 200.3025473 magnetization 18.1233762
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.036371 electrons x Angstroem
Tr[quadrupol] -14390.591525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031422 eV
added-field ion interaction 52.496700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65373E+00 rms(broyden)= 0.65372E+00
rms(prec ) = 0.76427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
4.3730 2.2753 1.4114 1.4114 0.6785 0.6785 0.6631 0.6631 0.3763 0.3763
0.4371 0.1234 0.3004 0.2528 0.2313 0.1892 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.11748030
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399876.90740513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.29120021
PAW double counting = 61931.38583613 -60309.40030982
entropy T*S EENTRO = -0.01984532
eigenvalues EBANDS = -2629.85469322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13377410 eV
energy without entropy = -404.11392878 energy(sigma->0) = -404.12715899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12999
total energy-change (2. order) :-0.4516455E+01 (-0.2036714E+00)
number of electron 674.0000007 magnetization 25.9823599
augmentation part 200.0885029 magnetization 18.9182819
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.787913 electrons x Angstroem
Tr[quadrupol] -14392.516303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018162 eV
added-field ion interaction 37.560362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73758E+00 rms(broyden)= 0.73757E+00
rms(prec ) = 0.89128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
4.5682 2.3277 1.4314 1.4314 0.6807 0.6807 0.6625 0.6625 0.4519 0.3758
0.3758 0.2987 0.2544 0.1234 0.2310 0.1892 0.1990 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.19440234
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399914.19813492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92195658
PAW double counting = 61791.69658923 -60169.03935051
entropy T*S EENTRO = -0.02638989
eigenvalues EBANDS = -2579.45326470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65022910 eV
energy without entropy = -408.62383922 energy(sigma->0) = -408.64143248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.7296968E+00 (-0.2172312E-01)
number of electron 674.0000007 magnetization 25.9147158
augmentation part 200.0218510 magnetization 19.7399106
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.758328 electrons x Angstroem
Tr[quadrupol] -14394.831973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016824 eV
added-field ion interaction 63.300916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65573E+00 rms(broyden)= 0.65573E+00
rms(prec ) = 0.77623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
4.5346 2.3095 1.4243 1.4243 0.6812 0.6812 0.6674 0.6674 0.4645 0.3757
0.3757 0.2177 0.1234 0.3015 0.2556 0.2303 0.2131 0.1890 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.93629477
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399932.11936594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33651153
PAW double counting = 61743.36454655 -60120.48612656
entropy T*S EENTRO = -0.02338557
eigenvalues EBANDS = -2587.64236348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37992594 eV
energy without entropy = -409.35654037 energy(sigma->0) = -409.37213075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.1102894E+00 (-0.1983920E-02)
number of electron 674.0000007 magnetization 25.2140174
augmentation part 200.0200249 magnetization 19.0694214
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.787721 electrons x Angstroem
Tr[quadrupol] -14395.638347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018153 eV
added-field ion interaction 79.856123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63296E+00 rms(broyden)= 0.63296E+00
rms(prec ) = 0.74075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
4.5538 2.3093 1.4174 1.4174 0.6800 0.6800 0.6725 0.6725 0.4481 0.3759
0.3759 0.2374 0.2374 0.1234 0.3028 0.2539 0.2310 0.2054 0.1900 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.49017251
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399932.75009345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20973149
PAW double counting = 61741.87670012 -60118.99813784
entropy T*S EENTRO = -0.02415748
eigenvalues EBANDS = -2603.54839339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49021529 eV
energy without entropy = -409.46605781 energy(sigma->0) = -409.48216280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.5002690E+00 (-0.2635631E-02)
number of electron 674.0000007 magnetization 25.2398513
augmentation part 200.0268548 magnetization 19.5064790
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.747907 electrons x Angstroem
Tr[quadrupol] -14395.728325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016365 eV
added-field ion interaction 82.514406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75390E+00 rms(broyden)= 0.75390E+00
rms(prec ) = 0.92163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7740
4.4986 2.2801 1.4057 1.4057 0.7167 0.6799 0.6799 0.6801 0.6801 0.4398
0.3771 0.3771 0.2784 0.2784 0.1234 0.3043 0.2525 0.2317 0.1895 0.1995
0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.15024407
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399930.81346743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85816025
PAW double counting = 61724.18516575 -60101.32947492
entropy T*S EENTRO = -0.01809540
eigenvalues EBANDS = -2608.27697941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99048433 eV
energy without entropy = -409.97238894 energy(sigma->0) = -409.98445253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) : 0.5409193E+00 (-0.3189836E-03)
number of electron 674.0000007 magnetization 25.9735714
augmentation part 200.0280611 magnetization 20.2179914
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.761865 electrons x Angstroem
Tr[quadrupol] -14395.989523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016981 eV
added-field ion interaction 88.600640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74007E+00 rms(broyden)= 0.74007E+00
rms(prec ) = 0.90091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
4.4821 2.2765 1.4007 1.4007 0.8371 0.6801 0.6801 0.6816 0.6816 0.4458
0.3767 0.3767 0.2748 0.2748 0.1234 0.3039 0.2538 0.2310 0.2043 0.1899
0.1854 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.23586146
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399930.79643416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38150224
PAW double counting = 61724.80609948 -60101.95270503
entropy T*S EENTRO = -0.01882128
eigenvalues EBANDS = -2614.35903048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44956501 eV
energy without entropy = -409.43074373 energy(sigma->0) = -409.44329125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11937
total energy-change (2. order) : 0.5148730E+00 (-0.2176128E-02)
number of electron 674.0000007 magnetization 26.0298899
augmentation part 200.0383133 magnetization 19.9477108
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.800930 electrons x Angstroem
Tr[quadrupol] -14395.672890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018767 eV
added-field ion interaction 95.533310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80207E+00 rms(broyden)= 0.80207E+00
rms(prec ) = 0.98992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
4.4778 2.2603 1.3991 1.3991 0.5073 0.5073 0.6792 0.6792 0.6858 0.6858
0.4406 0.3773 0.3773 0.2997 0.2997 0.3063 0.1234 0.2540 0.2299 0.2179
0.1891 0.1937 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.16674545
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399922.18041695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93417925
PAW double counting = 61735.04002640 -60112.19383601
entropy T*S EENTRO = -0.01995139
eigenvalues EBANDS = -2629.93540153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93469202 eV
energy without entropy = -408.91474064 energy(sigma->0) = -408.92804156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) : 0.3816556E+00 (-0.4878150E-03)
number of electron 674.0000007 magnetization 26.0868120
augmentation part 200.0353806 magnetization 20.0454421
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.786082 electrons x Angstroem
Tr[quadrupol] -14395.331114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018078 eV
added-field ion interaction 93.762253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90186E+00 rms(broyden)= 0.90186E+00
rms(prec ) = 0.11357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
4.4808 2.2567 1.3986 1.3986 0.6372 0.6372 0.6791 0.6791 0.6858 0.6858
0.4417 0.3769 0.3769 0.3085 0.3085 0.3057 0.1234 0.2542 0.2301 0.2146
0.1888 0.1924 0.1296 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.39637797
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399918.54004299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46943310
PAW double counting = 61723.43039476 -60100.50383868
entropy T*S EENTRO = -0.01797753
eigenvalues EBANDS = -2632.04134575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55303638 eV
energy without entropy = -408.53505885 energy(sigma->0) = -408.54704387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.3876874E+00 (-0.2810289E-03)
number of electron 674.0000007 magnetization 22.8613983
augmentation part 200.0356416 magnetization 16.8432814
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.712687 electrons x Angstroem
Tr[quadrupol] -14393.778202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014860 eV
added-field ion interaction 57.364690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97049E+00 rms(broyden)= 0.97049E+00
rms(prec ) = 0.12385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7476
4.7194 2.1934 1.3775 1.3775 1.0070 1.0070 0.6806 0.6806 0.6636 0.6636
0.4619 0.4619 0.4459 0.3758 0.3758 0.1234 0.3045 0.2693 0.2693 0.2514
0.2326 0.2096 0.1891 0.1946 0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.00203312
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399918.09486824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96696410
PAW double counting = 61723.15206474 -60100.21756349
entropy T*S EENTRO = -0.01705660
eigenvalues EBANDS = -2596.21088536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.16534898 eV
energy without entropy = -408.14829238 energy(sigma->0) = -408.15966345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17711
total energy-change (2. order) :-0.3107353E+01 (-0.3658338E-01)
number of electron 674.0000007 magnetization 18.2980247
augmentation part 200.1402675 magnetization 13.1711048
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.544858 electrons x Angstroem
Tr[quadrupol] -14393.229454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008685 eV
added-field ion interaction 55.235567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16842E+01 rms(broyden)= 0.16842E+01
rms(prec ) = 0.22808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
6.9010 2.1898 1.4497 1.4497 1.2668 1.2668 0.7403 0.7403 0.6913 0.6913
0.6415 0.6415 0.5094 0.3700 0.3700 0.3083 0.3083 0.3048 0.1234 0.2560
0.2312 0.2312 0.1893 0.1965 0.1614 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.87908465
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399893.15566165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60936790
PAW double counting = 61698.16994004 -60075.80653715
entropy T*S EENTRO = 0.00092419
eigenvalues EBANDS = -2620.22378251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27270178 eV
energy without entropy = -411.27362597 energy(sigma->0) = -411.27300985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17899
total energy-change (2. order) :-0.5667376E+01 (-0.8071668E-01)
number of electron 674.0000007 magnetization 17.6230013
augmentation part 200.1610429 magnetization 14.1847877
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.053329 electrons x Angstroem
Tr[quadrupol] -14392.367339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -3.496909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27393E+01 rms(broyden)= 0.27393E+01
rms(prec ) = 0.38633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
7.0003 2.1718 1.5196 1.5196 1.3172 1.3172 0.7475 0.7475 0.6785 0.6785
0.6125 0.6125 0.5230 0.3700 0.3700 0.2958 0.2958 0.3000 0.2554 0.1234
0.2301 0.2070 0.1891 0.1949 0.1741 0.1741 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15520990
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399903.28851466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24267700
PAW double counting = 61660.72909278 -60038.46890727
entropy T*S EENTRO = -0.02345488
eigenvalues EBANDS = -2556.54014365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94007803 eV
energy without entropy = -416.91662315 energy(sigma->0) = -416.93225974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14087
total energy-change (2. order) : 0.9197648E+00 (-0.2842731E-02)
number of electron 674.0000007 magnetization 15.6429527
augmentation part 200.1293871 magnetization 12.5355492
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.141056 electrons x Angstroem
Tr[quadrupol] -14393.603760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction -7.145124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26795E+01 rms(broyden)= 0.26795E+01
rms(prec ) = 0.37820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
7.4309 2.1741 1.5958 1.5958 1.2538 1.2538 0.8126 0.8126 0.6862 0.6862
0.5907 0.5907 0.5364 0.3694 0.3694 0.2406 0.2406 0.3038 0.3038 0.3076
0.1234 0.2532 0.2344 0.2344 0.1893 0.1967 0.1614 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50649601
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399918.92541967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.95017010
PAW double counting = 61670.93115158 -60048.70073209
entropy T*S EENTRO = -0.02145876
eigenvalues EBANDS = -2537.01448318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02031326 eV
energy without entropy = -415.99885450 energy(sigma->0) = -416.01316034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15296
total energy-change (2. order) :-0.6736024E+00 (-0.5288535E-02)
number of electron 674.0000007 magnetization 10.9453560
augmentation part 200.1422787 magnetization 8.5127472
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.290943 electrons x Angstroem
Tr[quadrupol] -14395.047579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002476 eV
added-field ion interaction -10.397195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26883E+01 rms(broyden)= 0.26883E+01
rms(prec ) = 0.38049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
8.6882 2.1742 1.8771 1.8771 0.9911 0.9911 0.9699 0.9699 0.6798 0.6798
0.5811 0.5811 0.5538 0.3713 0.3713 0.3680 0.3680 0.3168 0.3168 0.3130
0.1234 0.2544 0.2330 0.2330 0.1893 0.1941 0.1941 0.1696 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.25253137
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399939.20804280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41241654
PAW double counting = 61661.40906836 -60039.24369435
entropy T*S EENTRO = -0.01339872
eigenvalues EBANDS = -2513.55675878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69391562 eV
energy without entropy = -416.68051690 energy(sigma->0) = -416.68944938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17158
total energy-change (2. order) :-0.4181539E+00 (-0.2480690E-01)
number of electron 674.0000007 magnetization 8.6192237
augmentation part 200.1954401 magnetization 7.2992424
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.540305 electrons x Angstroem
Tr[quadrupol] -14398.651567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008541 eV
added-field ion interaction -11.248070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25279E+01 rms(broyden)= 0.25279E+01
rms(prec ) = 0.36088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
11.1332 2.0862 1.8942 1.8942 1.2142 1.2142 0.7960 0.7960 0.6937 0.6937
0.4796 0.4796 0.6042 0.5530 0.5530 0.4541 0.3690 0.3690 0.3407 0.3042
0.3042 0.1234 0.2751 0.2520 0.2324 0.1968 0.1895 0.1829 0.1560 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39559154
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399982.10318406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25070588
PAW double counting = 61619.35939200 -59997.13462806
entropy T*S EENTRO = 0.01593408
eigenvalues EBANDS = -2469.14984361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11206949 eV
energy without entropy = -417.12800356 energy(sigma->0) = -417.11738084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17732
total energy-change (2. order) : 0.3696216E+01 (-0.3147414E-01)
number of electron 674.0000007 magnetization 6.1511493
augmentation part 200.0758674 magnetization 4.9529612
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.433827 electrons x Angstroem
Tr[quadrupol] -14401.905089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005506 eV
added-field ion interaction -7.737029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15436E+01 rms(broyden)= 0.15436E+01
rms(prec ) = 0.21974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
15.1180 2.0398 1.9339 1.9339 1.3335 1.3335 0.6941 0.6941 0.7156 0.7156
0.6697 0.6697 0.4872 0.4872 0.5448 0.5448 0.3676 0.3676 0.3227 0.3227
0.3255 0.1234 0.2890 0.2435 0.2435 0.2277 0.1893 0.1972 0.1685 0.1574
0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90966699
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400031.93083394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90859923
PAW double counting = 61620.03798787 -59997.57467187
entropy T*S EENTRO = 0.00253657
eigenvalues EBANDS = -2419.02310087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41585326 eV
energy without entropy = -413.41838983 energy(sigma->0) = -413.41669878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17716
total energy-change (2. order) :-0.8504177E-01 (-0.2233779E-01)
number of electron 674.0000007 magnetization 4.8692378
augmentation part 199.9726594 magnetization 4.0729858
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.430290 electrons x Angstroem
Tr[quadrupol] -14404.734686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005417 eV
added-field ion interaction -24.363742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78225E+00 rms(broyden)= 0.78221E+00
rms(prec ) = 0.10819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
16.7194 2.0318 1.9496 1.9496 1.3544 1.3544 0.8457 0.8457 0.6699 0.6699
0.6595 0.6595 0.4852 0.4852 0.5152 0.5152 0.3657 0.3657 0.3341 0.3341
0.3372 0.3372 0.1234 0.2525 0.2525 0.2301 0.2144 0.1893 0.1983 0.1726
0.1568 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.28304403
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400076.67822072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18706271
PAW double counting = 61608.22987839 -59985.66564431
entropy T*S EENTRO = 0.00644968
eigenvalues EBANDS = -2356.11742757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50089503 eV
energy without entropy = -413.50734471 energy(sigma->0) = -413.50304492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16231
total energy-change (2. order) :-0.1345566E+01 (-0.7335986E-02)
number of electron 674.0000007 magnetization 3.6591041
augmentation part 199.9656388 magnetization 3.0787532
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.481131 electrons x Angstroem
Tr[quadrupol] -14406.506001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006772 eV
added-field ion interaction -20.064813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55712E+00 rms(broyden)= 0.55711E+00
rms(prec ) = 0.75507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
17.5283 2.0293 2.0011 2.0011 1.3441 1.3441 0.8860 0.8860 0.6920 0.6920
0.6994 0.6994 0.4889 0.4889 0.5469 0.4547 0.4547 0.4302 0.3706 0.3706
0.3037 0.3037 0.3127 0.1234 0.2627 0.2499 0.2334 0.1892 0.2034 0.1988
0.1670 0.1573 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58061699
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400099.17495300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48793791
PAW double counting = 61610.32172543 -59987.89607230
entropy T*S EENTRO = 0.00231284
eigenvalues EBANDS = -2337.42199201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84646138 eV
energy without entropy = -414.84877422 energy(sigma->0) = -414.84723232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15685
total energy-change (2. order) :-0.8058083E+00 (-0.5134398E-02)
number of electron 674.0000007 magnetization 2.8041276
augmentation part 199.9761129 magnetization 2.4452770
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.553145 electrons x Angstroem
Tr[quadrupol] -14408.261832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008951 eV
added-field ion interaction -19.767299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40824E+00 rms(broyden)= 0.40823E+00
rms(prec ) = 0.54068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
18.4815 2.0958 2.0958 2.0121 1.3697 1.3697 0.8699 0.8699 0.8098 0.8098
0.7145 0.7145 0.4893 0.4893 0.6083 0.5328 0.5328 0.4618 0.3703 0.3703
0.3106 0.3106 0.3257 0.1234 0.2712 0.2436 0.2409 0.2275 0.1893 0.1961
0.1961 0.1689 0.1571 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.87595220
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400117.14881116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53792443
PAW double counting = 61613.19551937 -59990.92491349
entropy T*S EENTRO = 0.00368722
eigenvalues EBANDS = -2319.44559101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65226968 eV
energy without entropy = -415.65595690 energy(sigma->0) = -415.65349876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15587
total energy-change (2. order) :-0.3961539E+00 (-0.4827246E-02)
number of electron 674.0000007 magnetization 2.1615848
augmentation part 199.9809036 magnetization 1.9307768
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.645005 electrons x Angstroem
Tr[quadrupol] -14408.928521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012171 eV
added-field ion interaction -40.370157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31637E+00 rms(broyden)= 0.31636E+00
rms(prec ) = 0.40832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
19.5672 2.1620 2.1620 1.9733 1.4317 1.4317 0.9597 0.9597 0.7828 0.7828
0.7089 0.7089 0.6380 0.6107 0.6107 0.4882 0.4882 0.4830 0.3694 0.3694
0.3187 0.3187 0.3139 0.3139 0.1234 0.2542 0.2542 0.2324 0.2088 0.1983
0.1894 0.1845 0.1573 0.1664 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.26987424
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400129.48170641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10202745
PAW double counting = 61622.36660993 -60000.24922377
entropy T*S EENTRO = 0.00333275
eigenvalues EBANDS = -2286.31330054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04842359 eV
energy without entropy = -416.05175634 energy(sigma->0) = -416.04953451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15443
total energy-change (2. order) :-0.2089922E+00 (-0.4761787E-02)
number of electron 674.0000007 magnetization 1.7584040
augmentation part 199.9932507 magnetization 1.6048304
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.646760 electrons x Angstroem
Tr[quadrupol] -14409.211622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012238 eV
added-field ion interaction -48.198776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23184E+00 rms(broyden)= 0.23184E+00
rms(prec ) = 0.27387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
20.5703 2.1803 2.1803 1.9570 1.4934 1.4934 1.1275 1.1275 0.7937 0.7937
0.6947 0.6947 0.6645 0.6645 0.4880 0.4880 0.6050 0.4472 0.4472 0.3683
0.3683 0.3537 0.3190 0.3190 0.1234 0.2699 0.2434 0.2434 0.2306 0.2114
0.1981 0.1893 0.1572 0.1736 0.1658 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.44118902
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400132.92246119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83947649
PAW double counting = 61629.66111344 -60007.69769221
entropy T*S EENTRO = 0.00526917
eigenvalues EBANDS = -2274.83827332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25741584 eV
energy without entropy = -416.26268501 energy(sigma->0) = -416.25917223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15116
total energy-change (2. order) :-0.2818440E+00 (-0.3992202E-02)
number of electron 674.0000007 magnetization 1.6738278
augmentation part 200.0093334 magnetization 1.5672907
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.632668 electrons x Angstroem
Tr[quadrupol] -14409.066194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011710 eV
added-field ion interaction -49.036271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19744E+00 rms(broyden)= 0.19743E+00
rms(prec ) = 0.23394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
21.5317 2.2421 2.2421 1.8559 1.4474 1.4474 1.4194 1.4194 0.8356 0.8356
0.7076 0.7076 0.6799 0.6799 0.4883 0.4883 0.5940 0.5236 0.5236 0.3687
0.3687 0.3466 0.3138 0.3138 0.3105 0.1234 0.2514 0.2514 0.2325 0.2245
0.1893 0.1993 0.2020 0.1706 0.1573 0.1633 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.60422175
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400125.11806985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51735805
PAW double counting = 61627.71034802 -60005.84441164
entropy T*S EENTRO = 0.00343378
eigenvalues EBANDS = -2281.66610273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53925986 eV
energy without entropy = -416.54269364 energy(sigma->0) = -416.54040445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15524
total energy-change (2. order) :-0.3736970E+00 (-0.4691201E-02)
number of electron 674.0000007 magnetization 1.3770290
augmentation part 200.0319349 magnetization 1.2815003
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.557415 electrons x Angstroem
Tr[quadrupol] -14409.072208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009090 eV
added-field ion interaction -43.203619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20318E+00 rms(broyden)= 0.20317E+00
rms(prec ) = 0.23530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
22.0255 2.4366 2.4366 1.6756 1.5365 1.5365 1.4233 1.4233 0.9090 0.9090
0.7101 0.7101 0.6533 0.6533 0.4884 0.4884 0.5663 0.5663 0.4928 0.4315
0.3691 0.3691 0.3168 0.3168 0.3377 0.1234 0.2844 0.2545 0.2545 0.2330
0.2129 0.1893 0.1989 0.1989 0.1693 0.1572 0.1628 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.43949373
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400113.12303407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09687174
PAW double counting = 61638.79445101 -60017.05894028
entropy T*S EENTRO = 0.00452271
eigenvalues EBANDS = -2299.32028450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91295690 eV
energy without entropy = -416.91747961 energy(sigma->0) = -416.91446447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13433
total energy-change (2. order) : 0.6810597E-01 (-0.1240951E-02)
number of electron 674.0000007 magnetization 0.8074245
augmentation part 200.0454704 magnetization 0.7697261
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.518561 electrons x Angstroem
Tr[quadrupol] -14408.960702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007867 eV
added-field ion interaction -40.192112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22963E+00 rms(broyden)= 0.22962E+00
rms(prec ) = 0.29175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
22.6951 2.6812 2.6812 1.6603 1.6603 1.4173 1.4173 1.5219 0.9379 0.9379
0.7194 0.7194 0.6637 0.6637 0.4883 0.4883 0.6064 0.6064 0.4784 0.4784
0.3685 0.3685 0.3825 0.3129 0.3129 0.3083 0.3083 0.1234 0.2503 0.2503
0.2322 0.2118 0.1893 0.1981 0.2007 0.1694 0.1572 0.1630 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.45222381
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400103.15794439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11583755
PAW double counting = 61649.08216929 -60027.44047115
entropy T*S EENTRO = 0.00351536
eigenvalues EBANDS = -2312.15414416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84485093 eV
energy without entropy = -416.84836629 energy(sigma->0) = -416.84602272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12892
total energy-change (2. order) :-0.1203624E-01 (-0.1109701E-02)
number of electron 674.0000007 magnetization 0.3869625
augmentation part 200.0551955 magnetization 0.4729339
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.472476 electrons x Angstroem
Tr[quadrupol] -14409.377897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006531 eV
added-field ion interaction -26.752350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30984E+00 rms(broyden)= 0.30984E+00
rms(prec ) = 0.42546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
23.0242 2.7719 2.7719 1.7538 1.7538 1.4141 1.4141 1.4981 0.8957 0.8957
0.7351 0.7351 0.6744 0.6744 0.4882 0.4882 0.6200 0.6200 0.4957 0.4714
0.4714 0.3683 0.3683 0.3137 0.3137 0.3375 0.3218 0.1234 0.2567 0.2513
0.2513 0.2327 0.2098 0.1893 0.1982 0.1975 0.1691 0.1572 0.1629 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.89332150
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400095.13988707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08054226
PAW double counting = 61663.25120535 -60041.70027747
entropy T*S EENTRO = 0.00346725
eigenvalues EBANDS = -2333.49922174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85688717 eV
energy without entropy = -416.86035442 energy(sigma->0) = -416.85804292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) : 0.1363707E+00 (-0.5985989E-03)
number of electron 674.0000007 magnetization -0.2116442
augmentation part 200.0650443 magnetization -0.0290724
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.417361 electrons x Angstroem
Tr[quadrupol] -14409.432869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005096 eV
added-field ion interaction -18.650645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37381E+00 rms(broyden)= 0.37381E+00
rms(prec ) = 0.52624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
23.2024 2.8005 2.8005 1.8085 1.8085 1.5268 1.4122 1.4122 0.8773 0.8773
0.7573 0.7573 0.6684 0.6684 0.6201 0.6201 0.4883 0.4883 0.5172 0.5172
0.5233 0.3691 0.3691 0.3468 0.3468 0.3174 0.3174 0.1234 0.2736 0.2736
0.2488 0.2488 0.2319 0.1893 0.2076 0.1978 0.2025 0.1693 0.1572 0.1630
0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.99646149
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400088.38921544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21498291
PAW double counting = 61674.10013328 -60052.61972693
entropy T*S EENTRO = 0.00259029
eigenvalues EBANDS = -2348.27970478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72051643 eV
energy without entropy = -416.72310672 energy(sigma->0) = -416.72137986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) : 0.1001237E+00 (-0.4120750E-03)
number of electron 674.0000007 magnetization -0.8757186
augmentation part 200.0728399 magnetization -0.5658065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.398646 electrons x Angstroem
Tr[quadrupol] -14409.317104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004649 eV
added-field ion interaction -15.435488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37129E+00 rms(broyden)= 0.37129E+00
rms(prec ) = 0.52321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
23.7557 2.9474 2.9474 1.9969 1.9969 1.6618 1.4531 1.4531 1.0822 1.0822
0.7056 0.7056 0.7853 0.7853 0.7691 0.6725 0.6725 0.4883 0.4883 0.5320
0.5320 0.5283 0.3687 0.3687 0.3667 0.3150 0.3150 0.3321 0.1234 0.2904
0.2640 0.2469 0.2469 0.2321 0.2086 0.1893 0.1976 0.2004 0.1692 0.1572
0.1630 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.21206550
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400080.99720579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25667007
PAW double counting = 61681.80428724 -60060.39163463
entropy T*S EENTRO = 0.00301540
eigenvalues EBANDS = -2358.76155329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62039274 eV
energy without entropy = -416.62340815 energy(sigma->0) = -416.62139788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14111
total energy-change (2. order) :-0.2960927E+00 (-0.2379564E-02)
number of electron 674.0000007 magnetization -0.6504486
augmentation part 200.0872375 magnetization -0.2196455
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.365104 electrons x Angstroem
Tr[quadrupol] -14408.054014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003900 eV
added-field ion interaction -16.315428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31592E+00 rms(broyden)= 0.31592E+00
rms(prec ) = 0.43409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
24.0329 3.0595 3.0595 1.8776 1.8776 1.6433 1.4599 1.4599 1.1451 1.1451
0.8460 0.7772 0.7772 0.7072 0.7072 0.6834 0.6834 0.4883 0.4883 0.5482
0.5482 0.5122 0.4306 0.3687 0.3687 0.3433 0.3146 0.3146 0.3035 0.1234
0.2773 0.2542 0.2542 0.2382 0.2321 0.2090 0.1893 0.1976 0.2003 0.1692
0.1572 0.1630 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.33287469
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400054.19185018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79528606
PAW double counting = 61707.15701083 -60085.93865888
entropy T*S EENTRO = 0.00310335
eigenvalues EBANDS = -2384.32821408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91648546 eV
energy without entropy = -416.91958881 energy(sigma->0) = -416.91751991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.2075256E+00 (-0.5847601E-03)
number of electron 674.0000007 magnetization -0.4474914
augmentation part 200.0983291 magnetization -0.0735136
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.311676 electrons x Angstroem
Tr[quadrupol] -14407.243655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002842 eV
added-field ion interaction -13.927877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30362E+00 rms(broyden)= 0.30362E+00
rms(prec ) = 0.41770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
24.0202 3.0756 3.0756 1.7837 1.7837 1.4498 1.4498 1.5851 1.1712 1.1712
0.8501 0.8501 0.7025 0.7025 0.7631 0.7631 0.6594 0.6594 0.4883 0.4883
0.5478 0.5062 0.5062 0.3687 0.3687 0.3762 0.3150 0.3150 0.3287 0.1234
0.2891 0.2769 0.2513 0.2513 0.2358 0.2314 0.2087 0.1893 0.1976 0.2004
0.1424 0.1572 0.1692 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.72148324
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400037.02983559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52626967
PAW double counting = 61717.94252380 -60096.83158712
entropy T*S EENTRO = 0.00239431
eigenvalues EBANDS = -2403.70922210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12401103 eV
energy without entropy = -417.12640534 energy(sigma->0) = -417.12480913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) : 0.1812088E-01 (-0.1112023E-03)
number of electron 674.0000007 magnetization 0.4919074
augmentation part 200.1064039 magnetization 0.8147751
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.290809 electrons x Angstroem
Tr[quadrupol] -14406.909791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002474 eV
added-field ion interaction -12.995401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29165E+00 rms(broyden)= 0.29165E+00
rms(prec ) = 0.40292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
23.4008 3.3426 1.7273 1.7273 1.6948 1.2257 1.2257 1.0083 1.0083 0.9129
0.9129 0.6565 0.6565 0.6827 0.6827 0.7386 0.6788 0.6788 0.4532 0.4532
0.4514 0.0617 0.4130 0.3590 0.2767 0.2767 0.3020 0.2901 0.1423 0.2678
0.1587 0.1662 0.2470 0.2327 0.2327 0.2102 0.1980 0.1980 0.1906 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.65432692
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -400030.15909824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51736583
PAW double counting = 61716.91752530 -60095.83173961
entropy T*S EENTRO = 0.00201171
eigenvalues EBANDS = -2411.46024482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10589014 eV
energy without entropy = -417.10790186 energy(sigma->0) = -417.10656072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14552
total energy-change (2. order) :-0.2112078E-01 (-0.1569687E-02)
number of electron 674.0000007 magnetization 0.3959849
augmentation part 200.1347980 magnetization 0.5016198
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.186211 electrons x Angstroem
Tr[quadrupol] -14405.364157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -8.321223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23833E+00 rms(broyden)= 0.23833E+00
rms(prec ) = 0.32792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
23.5231 3.3418 1.8044 1.8044 1.3104 1.3104 1.6876 1.0462 1.0462 0.6972
0.6972 0.9011 0.9011 0.6565 0.6565 0.7639 0.7101 0.7101 0.5016 0.4639
0.4639 0.0541 0.4055 0.3622 0.2758 0.2758 0.1427 0.3057 0.2974 0.1583
0.1654 0.2672 0.1830 0.1887 0.2547 0.1981 0.2129 0.2317 0.2317 0.2208
0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32996446
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399999.08308505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38379665
PAW double counting = 61736.15023549 -60115.26001999
entropy T*S EENTRO = 0.00027399
eigenvalues EBANDS = -2446.90213923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12701093 eV
energy without entropy = -417.12728492 energy(sigma->0) = -417.12710226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) : 0.4035539E-01 (-0.4933334E-04)
number of electron 674.0000007 magnetization 0.0503267
augmentation part 200.1424341 magnetization 0.1694273
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.182517 electrons x Angstroem
Tr[quadrupol] -14405.243233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction -8.156167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23270E+00 rms(broyden)= 0.23270E+00
rms(prec ) = 0.32114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
23.7953 3.3514 1.9180 1.9180 1.4755 1.4755 1.6984 1.0711 1.0711 0.9131
0.9131 0.7101 0.7101 0.6528 0.6528 0.8075 0.7269 0.7269 0.5335 0.5335
0.4897 0.4897 0.0581 0.3882 0.3882 0.2735 0.2735 0.3055 0.3055 0.2866
0.1425 0.2677 0.1586 0.1655 0.2391 0.2391 0.2312 0.2109 0.1993 0.1993
0.1902 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.49506120
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399995.86215325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40842767
PAW double counting = 61732.88124274 -60111.99575875
entropy T*S EENTRO = 0.00038274
eigenvalues EBANDS = -2450.26782064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08665554 eV
energy without entropy = -417.08703828 energy(sigma->0) = -417.08678312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13164
total energy-change (2. order) :-0.9856550E-01 (-0.3672014E-03)
number of electron 674.0000007 magnetization 0.0055172
augmentation part 200.1654096 magnetization 0.1828324
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.140498 electrons x Angstroem
Tr[quadrupol] -14404.489254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction -6.278460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22219E+00 rms(broyden)= 0.22219E+00
rms(prec ) = 0.31154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
23.8634 3.3492 1.9399 1.9399 1.4385 1.4385 1.4340 1.4340 1.0865 1.0865
0.9489 0.9489 0.8233 0.7043 0.7043 0.6223 0.6223 0.6595 0.5946 0.5946
0.4999 0.4999 0.0593 0.3923 0.3923 0.2782 0.2782 0.3357 0.3157 0.2968
0.1424 0.2718 0.2718 0.1585 0.1655 0.2395 0.2395 0.2313 0.2117 0.1981
0.1981 0.1897 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.37316468
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399978.61692347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26234075
PAW double counting = 61719.63053738 -60098.70645694
entropy T*S EENTRO = 0.00101270
eigenvalues EBANDS = -2469.38285891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18522104 eV
energy without entropy = -417.18623375 energy(sigma->0) = -417.18555861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13361
total energy-change (2. order) :-0.1266303E+00 (-0.3915910E-03)
number of electron 674.0000007 magnetization -0.0372299
augmentation part 200.1662490 magnetization 0.1423707
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.078638 electrons x Angstroem
Tr[quadrupol] -14403.291829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.514089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18306E+00 rms(broyden)= 0.18306E+00
rms(prec ) = 0.25856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
23.9383 3.4074 1.9099 1.9099 1.8293 1.8293 1.4275 1.4275 1.0868 1.0868
0.9812 0.9812 0.7060 0.7060 0.8220 0.5903 0.5903 0.6492 0.6492 0.6341
0.5280 0.4842 0.4842 0.0633 0.3845 0.3845 0.2736 0.2736 0.3243 0.3178
0.1423 0.2875 0.2789 0.2661 0.1585 0.1653 0.2389 0.2389 0.2004 0.2004
0.2312 0.2116 0.1894 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.13793289
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399955.98419720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08890772
PAW double counting = 61708.85848663 -60087.83951480
entropy T*S EENTRO = 0.00116810
eigenvalues EBANDS = -2494.82859745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31185134 eV
energy without entropy = -417.31301945 energy(sigma->0) = -417.31224071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12524
total energy-change (2. order) :-0.7685486E-01 (-0.2356142E-03)
number of electron 674.0000007 magnetization -0.0706557
augmentation part 200.1606665 magnetization 0.1059735
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.023145 electrons x Angstroem
Tr[quadrupol] -14402.309814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.034286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16519E+00 rms(broyden)= 0.16519E+00
rms(prec ) = 0.23517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
20.2802 2.3864 2.3864 1.7035 1.7035 1.7178 1.3200 1.3200 1.2348 1.2348
0.9266 0.9266 0.5445 0.5445 0.6958 0.6958 0.6310 0.6310 0.5758 0.0136
0.4263 0.4263 0.3660 0.2972 0.2972 0.1432 0.1551 0.1551 0.1615 0.3091
0.3010 0.3010 0.1968 0.2076 0.2076 0.2333 0.2333 0.2248 0.2765 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61790031
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399938.12147176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98534050
PAW double counting = 61705.07478717 -60083.98232663
entropy T*S EENTRO = 0.00130216
eigenvalues EBANDS = -2515.21820071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38870621 eV
energy without entropy = -417.39000837 energy(sigma->0) = -417.38914026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.5403145E-02 (-0.8291446E-04)
number of electron 674.0000007 magnetization -0.0281954
augmentation part 200.1550932 magnetization 0.1416346
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.009042 electrons x Angstroem
Tr[quadrupol] -14401.804603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.350097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15916E+00 rms(broyden)= 0.15916E+00
rms(prec ) = 0.22857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
20.1655 2.5793 2.5793 1.7590 1.7590 1.3128 1.3128 1.6055 1.2458 1.2458
0.9461 0.9461 0.5612 0.5612 0.7099 0.7099 0.6616 0.6616 0.5392 0.5392
0.0158 0.4208 0.3008 0.3008 0.3591 0.3591 0.1438 0.1473 0.1572 0.1613
0.3053 0.2967 0.2967 0.2723 0.2657 0.2468 0.2306 0.1970 0.2073 0.2073
0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00229664
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399929.58996872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97066205
PAW double counting = 61705.82841761 -60084.69634735
entropy T*S EENTRO = 0.00131416
eigenvalues EBANDS = -2525.16444649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39410935 eV
energy without entropy = -417.39542351 energy(sigma->0) = -417.39454741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.4650570E-03 (-0.4860065E-04)
number of electron 674.0000007 magnetization 0.0446986
augmentation part 200.1551978 magnetization 0.1897649
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.027554 electrons x Angstroem
Tr[quadrupol] -14401.323487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.820254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13390E+00 rms(broyden)= 0.13390E+00
rms(prec ) = 0.19130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
20.0470 2.6486 2.6486 1.6160 1.6160 1.3247 1.3247 1.5482 1.2936 1.2936
1.0226 1.0226 0.5982 0.5982 0.7380 0.7380 0.6724 0.6724 0.5210 0.5210
0.5169 0.0191 0.3373 0.3373 0.3906 0.3906 0.3558 0.1379 0.1379 0.1589
0.1613 0.2954 0.2954 0.2983 0.2683 0.1969 0.2063 0.2063 0.2140 0.2305
0.2412 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47243379
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399922.21899406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95386131
PAW double counting = 61706.22333630 -60085.08196877
entropy T*S EENTRO = 0.00129548
eigenvalues EBANDS = -2532.99850122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39457441 eV
energy without entropy = -417.39586989 energy(sigma->0) = -417.39500624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.6895281E-02 (-0.7245692E-04)
number of electron 674.0000007 magnetization 0.0674331
augmentation part 200.1537175 magnetization 0.1777953
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.037887 electrons x Angstroem
Tr[quadrupol] -14400.875350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.014815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10482E+00 rms(broyden)= 0.10482E+00
rms(prec ) = 0.14682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
20.0466 2.6523 2.6523 1.7270 1.7270 1.5633 1.5633 1.4418 1.0966 1.0966
1.1042 1.1042 0.9003 0.9003 0.7167 0.7167 0.4987 0.4987 0.6201 0.6201
0.5705 0.0191 0.3400 0.3400 0.4068 0.4068 0.3694 0.1389 0.1389 0.1589
0.1612 0.3263 0.2975 0.2958 0.2958 0.1969 0.2066 0.2066 0.2121 0.2670
0.2304 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66697543
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399915.40515843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93161159
PAW double counting = 61708.43806746 -60087.29666304
entropy T*S EENTRO = 0.00119417
eigenvalues EBANDS = -2539.99145962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40146969 eV
energy without entropy = -417.40266386 energy(sigma->0) = -417.40186775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.2816414E-01 (-0.8697206E-04)
number of electron 674.0000007 magnetization 0.0588102
augmentation part 200.1569166 magnetization 0.1446167
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.044850 electrons x Angstroem
Tr[quadrupol] -14400.421262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 0.933688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74103E-01 rms(broyden)= 0.74102E-01
rms(prec ) = 0.10023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
20.0527 2.6713 2.6713 1.7534 1.7534 1.7245 1.7245 1.5630 1.1914 1.1914
1.0985 1.0985 0.9439 0.9439 0.7154 0.7154 0.7619 0.5144 0.5144 0.5724
0.5724 0.0193 0.4728 0.4341 0.3247 0.3247 0.3863 0.3613 0.1380 0.1437
0.1589 0.1615 0.3229 0.2977 0.2977 0.2938 0.2730 0.1970 0.2071 0.2071
0.2107 0.2304 0.2420 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58583155
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399908.21661291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88597256
PAW double counting = 61709.05673815 -60087.92337085
entropy T*S EENTRO = 0.00109090
eigenvalues EBANDS = -2547.07324599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42963383 eV
energy without entropy = -417.43072473 energy(sigma->0) = -417.42999747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12495
total energy-change (2. order) :-0.6884720E-01 (-0.1453522E-03)
number of electron 674.0000007 magnetization 0.3212739
augmentation part 200.1651639 magnetization 0.3925240
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.045848 electrons x Angstroem
Tr[quadrupol] -14399.928374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 0.817678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39544E-01 rms(broyden)= 0.39541E-01
rms(prec ) = 0.45091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
13.0940 3.2834 1.9757 1.9757 1.9225 1.9225 1.2781 1.2781 1.2515 1.0973
1.0973 1.0070 1.0070 0.5474 0.5474 0.7266 0.6691 0.6691 0.0121 0.4617
0.4617 0.4149 0.3391 0.3391 0.2978 0.2978 0.1450 0.1484 0.1596 0.1608
0.2916 0.2916 0.2934 0.2744 0.2083 0.2083 0.2045 0.2283 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46981862
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399900.01470059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79897276
PAW double counting = 61706.11922897 -60084.99993385
entropy T*S EENTRO = 0.00111440
eigenvalues EBANDS = -2555.12694410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49848103 eV
energy without entropy = -417.49959543 energy(sigma->0) = -417.49885250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14221
total energy-change (2. order) :-0.1087846E+00 (-0.3088412E-03)
number of electron 674.0000007 magnetization 0.2027653
augmentation part 200.1732198 magnetization 0.1946793
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.061143 electrons x Angstroem
Tr[quadrupol] -14399.054273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 1.090455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33826E-01 rms(broyden)= 0.33823E-01
rms(prec ) = 0.44713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
13.1172 3.9552 2.0288 2.0288 1.9779 1.9779 1.6920 1.2933 1.2933 0.9933
0.9933 1.0081 1.0081 0.8201 0.5551 0.5551 0.6735 0.6735 0.5455 0.0122
0.4651 0.4651 0.3943 0.3616 0.1404 0.3089 0.3089 0.1535 0.1596 0.1614
0.3147 0.2905 0.2905 0.2086 0.2086 0.2046 0.2811 0.2610 0.2272 0.2420
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74254830
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399886.19922271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68448132
PAW double counting = 61700.18880714 -60079.06491456
entropy T*S EENTRO = 0.00096361
eigenvalues EBANDS = -2569.21389150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60726564 eV
energy without entropy = -417.60822925 energy(sigma->0) = -417.60758684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11839
total energy-change (2. order) :-0.2032850E-01 (-0.1166573E-03)
number of electron 674.0000007 magnetization 0.1414272
augmentation part 200.1767258 magnetization 0.1398150
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.075857 electrons x Angstroem
Tr[quadrupol] -14398.658503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 2.031860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28846E-01 rms(broyden)= 0.28845E-01
rms(prec ) = 0.38341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
12.9221 5.8254 1.9217 1.9217 2.1813 1.9164 1.9164 1.2983 1.2983 1.0181
1.0181 1.0019 1.0019 0.8006 0.7378 0.6767 0.6767 0.5523 0.5523 0.0121
0.4715 0.4715 0.3917 0.3917 0.1397 0.1540 0.1596 0.1616 0.3505 0.3104
0.3104 0.3202 0.2072 0.2072 0.2047 0.2880 0.2880 0.2810 0.2617 0.2272
0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68389388
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399878.33222414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65168449
PAW double counting = 61697.44164875 -60076.29917078
entropy T*S EENTRO = 0.00108608
eigenvalues EBANDS = -2578.02847518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62759414 eV
energy without entropy = -417.62868022 energy(sigma->0) = -417.62795617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.5220448E-01 (-0.8662412E-04)
number of electron 674.0000007 magnetization 0.1461154
augmentation part 200.1764869 magnetization 0.1419450
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.081402 electrons x Angstroem
Tr[quadrupol] -14398.332936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 2.423246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34912E-01 rms(broyden)= 0.34912E-01
rms(prec ) = 0.48229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
12.8207 6.9402 1.9093 1.9093 2.0714 1.9718 1.9718 1.2992 1.2992 1.1779
1.1779 0.9681 0.9681 0.8853 0.8853 0.5681 0.5681 0.6605 0.6605 0.5804
0.0120 0.4620 0.4620 0.3894 0.3620 0.1396 0.1513 0.1611 0.1611 0.3123
0.3123 0.3222 0.2072 0.2072 0.2048 0.2292 0.2437 0.2437 0.2762 0.2762
0.2704 0.2837 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07525410
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399872.76451704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59337261
PAW double counting = 61697.12251754 -60075.96619465
entropy T*S EENTRO = 0.00115848
eigenvalues EBANDS = -2583.99535242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67979862 eV
energy without entropy = -417.68095710 energy(sigma->0) = -417.68018478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.4791770E-01 (-0.5409647E-04)
number of electron 674.0000007 magnetization -0.0113993
augmentation part 200.1776423 magnetization -0.0255588
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.079759 electrons x Angstroem
Tr[quadrupol] -14398.492327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 5.705933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17662E-01 rms(broyden)= 0.17661E-01
rms(prec ) = 0.24027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
13.1933 7.8976 2.3640 2.0435 2.0435 1.8497 1.8497 1.3114 1.3114 1.4245
1.4245 0.9286 0.9286 0.8768 0.8768 0.5733 0.5733 0.7259 0.6625 0.6625
0.0120 0.4937 0.4937 0.3960 0.3960 0.3570 0.1404 0.1514 0.1609 0.1609
0.3071 0.3071 0.3192 0.1923 0.2017 0.2938 0.2834 0.2706 0.2706 0.2187
0.2233 0.2486 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35794939
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399873.24611753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54607880
PAW double counting = 61698.56750831 -60077.42027378
entropy T*S EENTRO = 0.00122845
eigenvalues EBANDS = -2586.78805272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72771633 eV
energy without entropy = -417.72894478 energy(sigma->0) = -417.72812581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12016
total energy-change (2. order) :-0.5787713E-01 (-0.8826730E-04)
number of electron 674.0000007 magnetization -0.0063762
augmentation part 200.1779741 magnetization 0.0101458
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.069488 electrons x Angstroem
Tr[quadrupol] -14398.511843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 3.727192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75121E-02 rms(broyden)= 0.75108E-02
rms(prec ) = 0.90510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
9.5453 6.0505 2.0246 2.0246 1.8247 1.8247 1.7653 1.3578 1.3578 0.9230
0.9230 0.7730 0.7730 0.9395 0.7049 0.7049 0.7157 0.7157 0.5935 0.0164
0.5165 0.4493 0.1374 0.3672 0.3672 0.3406 0.3406 0.1544 0.1611 0.3104
0.2897 0.2773 0.2773 0.2591 0.2103 0.2103 0.2072 0.2188 0.2439 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37925332
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399874.33806223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48385717
PAW double counting = 61699.16078289 -60078.01641289
entropy T*S EENTRO = 0.00126490
eigenvalues EBANDS = -2583.71023938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78559346 eV
energy without entropy = -417.78685836 energy(sigma->0) = -417.78601509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.3237316E-01 (-0.2812303E-04)
number of electron 674.0000007 magnetization -0.0501402
augmentation part 200.1772219 magnetization -0.0390124
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.064412 electrons x Angstroem
Tr[quadrupol] -14398.485285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 2.878399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67615E-02 rms(broyden)= 0.67608E-02
rms(prec ) = 0.72716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
10.3257 5.6406 2.2385 2.2385 1.6982 1.6982 1.7415 1.4763 1.4763 1.0733
0.9469 0.9469 0.7456 0.7456 0.7743 0.7743 0.7201 0.7201 0.0164 0.5447
0.5447 0.4588 0.3778 0.3663 0.3663 0.1371 0.1542 0.3389 0.1614 0.3018
0.3018 0.2889 0.2581 0.2581 0.2034 0.2071 0.2164 0.2164 0.2696 0.2543
0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53047974
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399874.72981098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45393650
PAW double counting = 61700.29090664 -60079.15043269
entropy T*S EENTRO = 0.00122870
eigenvalues EBANDS = -2582.46823729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81796662 eV
energy without entropy = -417.81919533 energy(sigma->0) = -417.81837619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.9066591E-02 (-0.1651896E-04)
number of electron 674.0000007 magnetization -0.0557614
augmentation part 200.1775629 magnetization -0.0353406
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.058749 electrons x Angstroem
Tr[quadrupol] -14398.593343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 2.274762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14237E-01 rms(broyden)= 0.14236E-01
rms(prec ) = 0.19339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
10.8030 5.5625 2.6663 2.6663 1.8783 1.5874 1.5874 1.4744 1.4744 1.1292
0.9450 0.9450 0.7396 0.7396 0.8081 0.8081 0.7077 0.7077 0.6871 0.0170
0.5514 0.5051 0.4262 0.1363 0.1541 0.3833 0.3687 0.3411 0.3411 0.1612
0.1954 0.2039 0.2097 0.2156 0.3111 0.2330 0.2552 0.2552 0.2894 0.2789
0.2789 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92686315
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399876.74517744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44673580
PAW double counting = 61699.64512650 -60078.50384030
entropy T*S EENTRO = 0.00128669
eigenvalues EBANDS = -2579.85199037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82703321 eV
energy without entropy = -417.82831990 energy(sigma->0) = -417.82746211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8453
total energy-change (2. order) :-0.3488484E-02 (-0.5768009E-05)
number of electron 674.0000007 magnetization -0.0470483
augmentation part 200.1771167 magnetization -0.0260217
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.055804 electrons x Angstroem
Tr[quadrupol] -14398.586640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 1.827732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11335E-01 rms(broyden)= 0.11335E-01
rms(prec ) = 0.15403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
10.8908 5.5949 2.7053 2.7053 1.6273 1.6273 1.8940 1.4333 1.4333 1.3064
0.9754 0.9754 0.7122 0.7122 0.8203 0.8003 0.8003 0.7217 0.7217 0.5625
0.0173 0.5024 0.4284 0.4015 0.3801 0.3644 0.3491 0.3491 0.1363 0.1533
0.1611 0.3131 0.1821 0.2047 0.2125 0.2125 0.2331 0.2503 0.2503 0.2888
0.2799 0.2799 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47984343
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399877.12684391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44474777
PAW double counting = 61698.86238388 -60077.71728458
entropy T*S EENTRO = 0.00130363
eigenvalues EBANDS = -2579.02863468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83052170 eV
energy without entropy = -417.83182533 energy(sigma->0) = -417.83095624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6993
total energy-change (2. order) :-0.1117213E-02 (-0.1665041E-05)
number of electron 674.0000007 magnetization -0.0290683
augmentation part 200.1768144 magnetization -0.0108159
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.054418 electrons x Angstroem
Tr[quadrupol] -14398.587749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 1.782333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90443E-02 rms(broyden)= 0.90442E-02
rms(prec ) = 0.12345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
11.0423 6.0289 2.6102 2.6102 1.6773 1.6773 1.7790 1.7790 1.3774 1.3774
0.9879 0.9879 0.6846 0.6846 0.8025 0.8025 0.8706 0.8168 0.8168 0.5890
0.5890 0.0173 0.4940 0.4173 0.3968 0.1353 0.3748 0.3460 0.3460 0.1544
0.1611 0.1823 0.2069 0.2128 0.2128 0.3153 0.2363 0.3008 0.2458 0.2488
0.2667 0.2667 0.2880 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43444864
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399877.32054769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44503208
PAW double counting = 61698.48463073 -60077.33759857
entropy T*S EENTRO = 0.00129671
eigenvalues EBANDS = -2578.79286358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83163891 eV
energy without entropy = -417.83293562 energy(sigma->0) = -417.83207115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6850
total energy-change (2. order) :-0.1414219E-02 (-0.1409816E-05)
number of electron 674.0000007 magnetization -0.0071289
augmentation part 200.1763600 magnetization 0.0053292
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.053290 electrons x Angstroem
Tr[quadrupol] -14398.575613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 1.745388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68786E-02 rms(broyden)= 0.68785E-02
rms(prec ) = 0.95654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
10.6438 5.5895 2.9367 2.1972 1.3563 1.3563 1.5085 1.5085 1.3448 1.1127
1.1127 0.9041 0.9041 0.8947 0.8947 0.7141 0.5958 0.5958 0.0389 0.5130
0.4725 0.4123 0.1410 0.3841 0.3619 0.3619 0.1605 0.1809 0.1809 0.2013
0.3095 0.3095 0.3082 0.2861 0.2861 0.2251 0.2390 0.2390 0.2604 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39750743
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399877.35765638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44532776
PAW double counting = 61698.17509684 -60077.02578824
entropy T*S EENTRO = 0.00129735
eigenvalues EBANDS = -2578.72280064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83305313 eV
energy without entropy = -417.83435048 energy(sigma->0) = -417.83348558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7131
total energy-change (2. order) :-0.1065031E-02 (-0.2350007E-05)
number of electron 674.0000007 magnetization -0.0038029
augmentation part 200.1763294 magnetization 0.0009768
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.052061 electrons x Angstroem
Tr[quadrupol] -14398.542498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 2.015808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18478E-02 rms(broyden)= 0.18460E-02
rms(prec ) = 0.24096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
10.8523 5.6713 3.2114 2.1929 1.7934 1.3692 1.3692 1.4048 1.4048 1.1502
1.1502 0.9027 0.9027 0.9147 0.9147 0.7585 0.6119 0.5797 0.5797 0.0393
0.4968 0.4206 0.1400 0.3931 0.3685 0.3685 0.1603 0.1807 0.1807 0.3502
0.2017 0.3031 0.3031 0.3083 0.2886 0.2886 0.2254 0.2600 0.2406 0.2406
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66793126
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399876.77821972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44466751
PAW double counting = 61698.02077140 -60076.87170327
entropy T*S EENTRO = 0.00127547
eigenvalues EBANDS = -2579.57280356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83411816 eV
energy without entropy = -417.83539363 energy(sigma->0) = -417.83454332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6459
total energy-change (2. order) :-0.4569640E-03 (-0.5929057E-06)
number of electron 674.0000007 magnetization 0.0021516
augmentation part 200.1763797 magnetization 0.0055326
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.049557 electrons x Angstroem
Tr[quadrupol] -14398.565738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 1.770990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10258E-02 rms(broyden)= 0.10254E-02
rms(prec ) = 0.12840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
10.9670 5.8168 3.2888 2.1999 1.9127 1.3856 1.3856 1.4061 1.4061 1.1586
1.1586 0.9030 0.9030 0.9389 0.9389 0.8117 0.6944 0.0383 0.5786 0.5786
0.4884 0.4884 0.1404 0.3970 0.3808 0.3640 0.3640 0.1603 0.1809 0.1809
0.2016 0.2197 0.3269 0.3073 0.3073 0.3033 0.2832 0.2832 0.2391 0.2391
0.2550 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42312096
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399877.41358230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44553160
PAW double counting = 61697.82673071 -60076.67781445
entropy T*S EENTRO = 0.00127936
eigenvalues EBANDS = -2578.69380376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83457513 eV
energy without entropy = -417.83585449 energy(sigma->0) = -417.83500158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5507
total energy-change (2. order) :-0.1437847E-03 (-0.2596739E-06)
number of electron 674.0000007 magnetization 0.0026668
augmentation part 200.1764485 magnetization 0.0043286
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.048650 electrons x Angstroem
Tr[quadrupol] -14398.650071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 3.190126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61227E-03 rms(broyden)= 0.61166E-03
rms(prec ) = 0.75545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
11.0905 5.8718 3.2583 2.2170 1.8950 1.3797 1.3797 1.4785 1.4785 1.3433
1.0924 1.0924 0.9046 0.9046 0.9025 0.9025 0.7724 0.6291 0.0361 0.5553
0.5078 0.5078 0.4203 0.1405 0.3939 0.3826 0.1604 0.1810 0.1810 0.3596
0.3456 0.2036 0.2149 0.3068 0.3068 0.3114 0.2398 0.2398 0.2556 0.2854
0.2854 0.2802 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84225951
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399877.66025898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44619616
PAW double counting = 61697.64223596 -60076.49288592
entropy T*S EENTRO = 0.00129390
eigenvalues EBANDS = -2579.86752231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83471891 eV
energy without entropy = -417.83601281 energy(sigma->0) = -417.83515021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4084
total energy-change (2. order) :-0.1967662E-03 (-0.1028376E-06)
number of electron 674.0000007 magnetization 0.0012690
augmentation part 200.1764531 magnetization 0.0024427
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.047676 electrons x Angstroem
Tr[quadrupol] -14398.692776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 3.837477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71882E-03 rms(broyden)= 0.71832E-03
rms(prec ) = 0.97243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
11.0964 5.9980 3.3688 2.2155 2.0200 1.8433 1.3831 1.3831 1.3885 1.3885
1.1261 1.1261 0.9176 0.9176 0.9224 0.9224 0.7918 0.6739 0.0363 0.5933
0.5933 0.5038 0.4575 0.1399 0.4201 0.1606 0.3860 0.3589 0.3589 0.1790
0.1815 0.2000 0.2072 0.2389 0.2389 0.2363 0.2563 0.3248 0.3061 0.3061
0.3088 0.2873 0.2873 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.48961327
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399877.82202795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44626569
PAW double counting = 61697.64733354 -60076.49792379
entropy T*S EENTRO = 0.00128865
eigenvalues EBANDS = -2580.35342785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83491568 eV
energy without entropy = -417.83620433 energy(sigma->0) = -417.83534523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4485
total energy-change (2. order) :-0.1856586E-03 (-0.1082795E-06)
number of electron 674.0000007 magnetization 0.0027179
augmentation part 200.1764511 magnetization 0.0037525
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.046352 electrons x Angstroem
Tr[quadrupol] -14398.719400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 4.007480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71700E-03 rms(broyden)= 0.71650E-03
rms(prec ) = 0.94476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
8.5454 3.7278 2.1498 1.9991 1.7402 1.4687 1.4687 1.5298 1.3726 1.1822
0.9809 0.9809 0.7920 0.7920 0.7090 0.6902 0.0315 0.6116 0.5592 0.5375
0.4189 0.3951 0.3734 0.3734 0.1605 0.1710 0.1834 0.1911 0.2052 0.3445
0.2296 0.2366 0.2514 0.2596 0.3032 0.3032 0.2961 0.2961 0.2892 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65961962
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399878.10546681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44655208
PAW double counting = 61697.66197745 -60076.51249915
entropy T*S EENTRO = 0.00129120
eigenvalues EBANDS = -2580.24053847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83510133 eV
energy without entropy = -417.83639253 energy(sigma->0) = -417.83553173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.8603376E-05 (-0.4416496E-07)
number of electron 674.0000007 magnetization 0.0027179
augmentation part 200.1764511 magnetization 0.0037525
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.045569 electrons x Angstroem
Tr[quadrupol] -14398.736312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 4.075762 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72790393
Ewald energy TEWEN = 350005.30332944
-Hartree energ DENC = -399878.32795967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44699006
PAW double counting = 61697.65099595 -60076.50197168
entropy T*S EENTRO = 0.00128947
eigenvalues EBANDS = -2580.08632075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83510994 eV
energy without entropy = -417.83639941 energy(sigma->0) = -417.83553976
--------------------------------------------------------------------------------------------------------
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 -73.9280 2 -73.9246 3 -73.9305 4 -73.9190 5 -73.9294
6 -73.9057 7 -73.9241 8 -73.9289 9 -73.9042 10 -73.9211
11 -73.9201 12 -73.9207 13 -73.9072 14 -73.9162 15 -73.9233
16 -73.9111 17 -74.4381 18 -74.4347 19 -74.4440 20 -74.4302
21 -74.4344 22 -74.4336 23 -74.4343 24 -74.4115 25 -74.4409
26 -74.4461 27 -74.4291 28 -74.4136 29 -74.4530 30 -74.4416
31 -74.4084 32 -74.4467 33 -74.4298 34 -74.4098 35 -74.4471
36 -74.4248 37 -74.4163 38 -74.4253 39 -74.4257 40 -74.4190
41 -74.4281 42 -74.4390 43 -74.4380 44 -74.4266 45 -74.4260
46 -74.4307 47 -74.4286 48 -74.4169 49 -74.0026 50 -73.8880
51 -74.1713 52 -73.8993 53 -73.9105 54 -73.9263 55 -73.9055
56 -73.9362 57 -73.8925 58 -73.9029 59 -73.9192 60 -73.9301
61 -73.9363 62 -73.9171 63 -73.9438 64 -73.9327 65 -40.9926
66 -40.7937 67 -39.9617 68 -40.5331 69 -77.6232 70 -77.1033
71 -76.1105 72 -76.2745 73 -94.5296
E-fermi : -0.2615 XC(G=0): -5.1440 alpha+bet : -5.3778
Fermi energy: -0.2614752366
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9562 1.00000
2 -22.1099 1.00000
3 -21.4470 1.00000
4 -20.5080 1.00000
5 -10.3203 1.00000
6 -9.8670 1.00000
7 -9.7081 1.00000
8 -9.3847 1.00000
9 -8.5108 1.00000
10 -8.0353 1.00000
11 -8.0306 1.00000
12 -8.0282 1.00000
13 -8.0259 1.00000
14 -8.0205 1.00000
15 -8.0190 1.00000
16 -7.4176 1.00000
17 -7.3486 1.00000
18 -7.2812 1.00000
19 -7.1013 1.00000
20 -7.0951 1.00000
21 -7.0931 1.00000
22 -6.9717 1.00000
23 -6.9546 1.00000
24 -6.9517 1.00000
25 -6.9504 1.00000
26 -6.9401 1.00000
27 -6.9373 1.00000
28 -6.9354 1.00000
29 -6.9328 1.00000
30 -6.9302 1.00000
31 -6.5951 1.00000
32 -6.4920 1.00000
33 -6.4889 1.00000
34 -6.4743 1.00000
35 -6.2840 1.00000
36 -6.2329 1.00000
37 -6.2016 1.00000
38 -6.1927 1.00000
39 -6.1918 1.00000
40 -6.1890 1.00000
41 -6.1869 1.00000
42 -6.1856 1.00000
43 -6.1832 1.00000
44 -6.1816 1.00000
45 -6.1787 1.00000
46 -6.1776 1.00000
47 -6.1758 1.00000
48 -6.1745 1.00000
49 -6.1735 1.00000
50 -6.1728 1.00000
51 -6.1707 1.00000
52 -6.0942 1.00000
53 -6.0888 1.00000
54 -6.0878 1.00000
55 -6.0335 1.00000
56 -6.0327 1.00000
57 -6.0229 1.00000
58 -6.0190 1.00000
59 -6.0175 1.00000
60 -6.0134 1.00000
61 -5.8835 1.00000
62 -5.8364 1.00000
63 -5.8313 1.00000
64 -5.8298 1.00000
65 -5.8238 1.00000
66 -5.8211 1.00000
67 -5.7318 1.00000
68 -5.7056 1.00000
69 -5.7011 1.00000
70 -5.7003 1.00000
71 -5.6966 1.00000
72 -5.6962 1.00000
73 -5.6422 1.00000
74 -5.3581 1.00000
75 -5.3529 1.00000
76 -5.3510 1.00000
77 -5.3492 1.00000
78 -5.3476 1.00000
79 -5.3458 1.00000
80 -5.2764 1.00000
81 -5.2615 1.00000
82 -5.2578 1.00000
83 -5.2106 1.00000
84 -5.1929 1.00000
85 -5.1917 1.00000
86 -5.1898 1.00000
87 -5.1865 1.00000
88 -5.1638 1.00000
89 -5.1560 1.00000
90 -5.1553 1.00000
91 -5.1521 1.00000
92 -5.1496 1.00000
93 -5.1434 1.00000
94 -5.1397 1.00000
95 -4.8673 1.00000
96 -4.7638 1.00000
97 -4.7465 1.00000
98 -4.7435 1.00000
99 -4.7368 1.00000
100 -4.7339 1.00000
101 -4.7132 1.00000
102 -4.6927 1.00000
103 -4.6921 1.00000
104 -4.6892 1.00000
105 -4.6859 1.00000
106 -4.6835 1.00000
107 -4.6795 1.00000
108 -4.6769 1.00000
109 -4.6750 1.00000
110 -4.6730 1.00000
111 -4.6678 1.00000
112 -4.6606 1.00000
113 -4.6123 1.00000
114 -4.5539 1.00000
115 -4.5467 1.00000
116 -4.5449 1.00000
117 -4.5400 1.00000
118 -4.5383 1.00000
119 -4.4704 1.00000
120 -4.2948 1.00000
121 -4.2673 1.00000
122 -4.2625 1.00000
123 -4.2601 1.00000
124 -4.2536 1.00000
125 -4.2469 1.00000
126 -4.2465 1.00000
127 -4.2412 1.00000
128 -4.2363 1.00000
129 -4.1850 1.00000
130 -4.1682 1.00000
131 -4.1636 1.00000
132 -4.1521 1.00000
133 -4.1194 1.00000
134 -4.1035 1.00000
135 -4.0967 1.00000
136 -4.0915 1.00000
137 -4.0873 1.00000
138 -4.0844 1.00000
139 -4.0409 1.00000
140 -3.9614 1.00000
141 -3.9531 1.00000
142 -3.9467 1.00000
143 -3.9459 1.00000
144 -3.9422 1.00000
145 -3.9302 1.00000
146 -3.9272 1.00000
147 -3.9264 1.00000
148 -3.9157 1.00000
149 -3.8179 1.00000
150 -3.8166 1.00000
151 -3.7238 1.00000
152 -3.7181 1.00000
153 -3.7154 1.00000
154 -3.7124 1.00000
155 -3.7053 1.00000
156 -3.6965 1.00000
157 -3.6278 1.00000
158 -3.6209 1.00000
159 -3.6177 1.00000
160 -3.4864 1.00000
161 -3.4682 1.00000
162 -3.4678 1.00000
163 -3.4648 1.00000
164 -3.4629 1.00000
165 -3.4544 1.00000
166 -3.4257 1.00000
167 -3.3931 1.00000
168 -3.3786 1.00000
169 -3.3668 1.00000
170 -3.3644 1.00000
171 -3.3552 1.00000
172 -3.3492 1.00000
173 -3.3463 1.00000
174 -3.3446 1.00000
175 -3.3040 1.00000
176 -3.2945 1.00000
177 -3.2867 1.00000
178 -3.2775 1.00000
179 -3.2723 1.00000
180 -3.2708 1.00000
181 -3.2696 1.00000
182 -3.2667 1.00000
183 -3.2659 1.00000
184 -3.2622 1.00000
185 -3.2612 1.00000
186 -3.2591 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64505
E6 (eV) : -19.8944
E8 (eV) : -17.7507
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385673.34715384911.55750************ -250.22467 223.62371 157.30598
Hartree395842.08912395228.10301************ -118.98211 161.76686 177.96847
E(xc) -2990.43377 -2991.02841 -3010.21534 -0.52442 0.22556 -0.18444
Local ************************799583.85530 343.73654 -380.11773 -341.66258
n-local 308.11450 308.52030 243.85163 -0.49686 -0.03994 -0.49806
augment 3336.10186 3336.53813 3450.96241 1.09472 -0.62459 0.26912
Kinetic 9849.68036 9854.36285 10176.44038 25.44071 -5.24610 7.61611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61979 -39.55459 -26.57623 0.00438 -0.01627 -0.03557
-------------------------------------------------------------------------------------
Total -67.71150 -66.66821 0.89166 0.04828 -0.42849 0.77903
in kB -35.07842 -34.53793 0.46193 0.02501 -0.22198 0.40358
external pressure = -23.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06402 6.39227 29.04780 -0.001853 0.001964 -0.064686
9.67903 8.79123 29.04600 0.000543 -0.003046 -0.061576
8.29401 6.39258 29.04684 0.001457 0.001804 -0.069930
6.90714 8.79308 29.04283 -0.000801 0.000886 -0.078828
12.45076 3.99092 0.00112 -0.001694 -0.001247 -0.055367
11.06467 1.59167 29.04698 -0.006722 -0.001383 -0.076776
9.67956 3.99061 29.04503 -0.000572 -0.002916 -0.078153
2.75016 1.59196 0.00247 -0.003145 0.000054 -0.058441
15.22128 8.79354 29.04297 0.000010 0.006841 -0.072563
13.83526 6.39188 29.04908 -0.000983 0.004762 -0.058352
12.45033 8.79181 29.04486 0.000861 0.001282 -0.074032
5.52074 6.39247 29.04608 0.002005 0.002885 -0.062678
8.29394 1.58969 29.04613 0.006512 -0.001044 -0.077590
6.90720 3.99025 29.04602 0.003633 0.000358 -0.058090
5.52081 1.58991 29.05225 0.003397 -0.002549 -0.060159
4.13428 3.99038 0.00064 -0.000175 0.000879 -0.069581
12.45077 7.18946 2.28186 0.000252 -0.008061 0.044477
11.06694 4.79080 2.28247 0.007109 0.002762 0.036947
9.68025 7.19039 2.28419 0.001409 -0.000902 0.055478
13.84020 4.78864 2.29366 0.015641 -0.012923 0.085807
11.06445 9.59049 2.28262 -0.006973 -0.000573 0.043097
4.13713 2.39371 2.29744 -0.010807 0.014606 0.072130
8.29607 9.59254 2.28063 0.007485 0.002531 0.037634
12.46010 2.39444 2.29266 0.029510 0.015772 0.064785
8.29448 4.78999 2.27627 0.004630 0.007359 0.032343
6.90861 7.19222 2.27609 0.005802 0.001738 0.037802
5.52053 4.78952 2.28314 -0.017350 -0.007754 0.066416
15.22230 7.18853 2.27795 0.001536 -0.022886 0.048881
9.68200 2.39011 2.28145 0.009743 -0.006054 0.039540
13.83706 9.59284 2.28062 0.006384 0.005332 0.035944
6.90382 2.39138 2.28220 -0.020462 0.008119 0.044589
16.61038 9.59542 2.27690 0.003908 0.005615 0.032479
5.51214 3.19100 4.55316 -0.011751 -0.003721 0.004630
4.13801 5.58509 4.55204 0.001800 0.008311 0.019059
2.76602 3.19540 4.58122 0.004084 0.007319 0.034679
12.45056 5.58701 4.54305 -0.000262 0.002659 0.026592
6.91090 0.78899 4.53687 0.003498 0.006370 0.017129
11.06921 7.98769 4.53857 0.004606 0.007137 0.016748
4.13602 0.78326 4.54407 -0.000303 0.004219 0.025377
13.84168 7.99167 4.53025 0.001188 0.003588 0.019857
9.68208 5.58302 4.53867 0.001073 0.001378 0.012781
8.29920 3.18051 4.52434 0.000047 0.005217 0.015832
6.91378 5.59422 4.52416 -0.002191 0.002871 0.021671
11.07313 3.18356 4.53661 -0.005165 0.006510 0.024739
8.29368 7.99113 4.53457 -0.001325 0.002178 0.020059
1.36724 0.79204 4.53748 -0.003446 0.002515 0.016832
5.52088 7.99768 4.52184 -0.002231 -0.000810 0.021294
9.68337 0.78872 4.54141 -0.000849 0.004105 0.016634
6.92091 3.98228 6.77854 0.014073 -0.000944 -0.053094
5.52677 1.56364 6.83607 0.000424 0.016279 -0.006528
4.12121 3.98700 6.90377 0.013772 -0.007160 -0.015599
8.29838 1.57839 6.84724 -0.004455 0.017056 -0.001534
5.53471 6.41046 6.80968 -0.003018 -0.012027 0.009330
15.22542 8.78901 6.83893 -0.001031 0.007448 -0.014728
13.82542 6.40394 6.83076 0.003059 -0.000779 -0.002073
12.45371 8.78386 6.84015 -0.000285 0.007065 -0.013045
2.74461 1.56559 6.84777 -0.001852 0.005863 -0.005387
12.43158 3.98579 6.84733 -0.000803 0.002306 -0.011552
11.06637 1.58165 6.84472 -0.009707 0.005486 -0.011796
9.68740 3.98234 6.83817 -0.025276 0.010832 0.008828
9.68206 8.77939 6.84270 -0.004932 0.001941 -0.016005
8.30445 6.38972 6.84155 -0.021592 -0.019987 0.023719
6.91167 8.78561 6.83587 -0.002691 -0.001335 -0.015942
11.06409 6.38569 6.84451 -0.006376 0.004777 -0.016596
7.52268 3.45258 9.38791 -0.075762 0.033956 -0.069923
7.44704 4.99432 9.17179 -0.067108 -0.073490 0.012556
5.25645 4.26864 9.35086 -0.099732 -0.053769 -0.071300
3.98023 5.19459 9.28337 -0.001914 -0.160284 -0.004155
6.95714 4.23478 9.58051 0.064869 0.033979 -0.358986
4.27067 4.26086 9.18442 -0.054490 0.076243 -0.032095
8.64405 4.37651 11.74886 -0.702453 0.109765 0.369212
6.52143 5.63311 12.24370 0.170184 -0.116333 -0.140199
7.19442 4.37288 11.97430 0.788032 0.039056 0.421434
-----------------------------------------------------------------------------------
total drift: -0.000187 0.000150 0.000170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4801567088 eV
energy without entropy= -455.4814461808 energy(sigma->0) = -455.48058653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.375 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.204 7.793
5 0.376 0.215 7.202 7.793
6 0.376 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.215 7.203 7.794
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.365 0.273 7.198 7.836
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.275 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.200 7.839
29 0.366 0.275 7.195 7.837
30 0.366 0.274 7.196 7.836
31 0.365 0.274 7.201 7.840
32 0.366 0.274 7.196 7.836
33 0.366 0.274 7.196 7.837
34 0.365 0.272 7.198 7.835
35 0.366 0.274 7.192 7.831
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 0.274 7.197 7.838
43 0.367 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 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 0.374 0.224 7.215 7.814
50 0.374 0.213 7.210 7.797
51 0.353 0.232 7.175 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.150 0.618 0.347 2.115
66 1.139 0.619 0.341 2.100
67 1.139 0.689 0.337 2.165
68 1.163 0.618 0.345 2.126
69 0.147 0.641 0.000 0.789
70 0.147 0.638 0.000 0.785
71 0.155 0.622 0.000 0.777
72 0.155 0.623 0.000 0.778
73 0.523 0.691 0.108 1.322
--------------------------------------------------
tot 29.42 21.42 462.32 513.15
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): 7110.072
User time (sec): 5618.606
System time (sec): 1491.466
Elapsed time (sec): 7115.866
Maximum memory used (kb): 224844.
Average memory used (kb): N/A
Minor page faults: 206094
Major page faults: 0
Voluntary context switches: 4116