./iterations/neb1_max1_image03_iter5_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 2024.09.24 12:24:19
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 2.78 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 2.79
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 2.78 24 2.79
20 2.79
6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 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 2.79
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 2.78 17 2.79
20 2.80
11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 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 2.79
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 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
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 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 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 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 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 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.79 10 2.80
21 0.499 0.999 0.079- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.78 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.77 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.80
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 19 2.77 31 2.77 18 2.77 27 2.77
26 2.77 7 2.78 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 2.78 12 2.79 4 2.79
27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 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
10 2.78 12 2.78 34 2.78 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 48 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.078- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.78 14 2.79 13 2.79
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.79 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 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 58 2.79
20 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 35 2.77 17 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 2.77 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 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 21 2.77 23 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- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 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 62 2.80 60 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 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 48 2.77 18 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 43 2.77 39 2.77 23 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 47 2.77 48 2.77 32 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 40 2.77 46 2.77 29 2.77 32 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 52 2.77 43 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 49 2.79 39 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 2.78 57 2.79 49 2.80 50 2.80 35 2.80
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 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 55 2.77 59 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 2.78 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 2.76 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 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
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 0.666 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 1.55 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.98 65 1.55 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.320- 70 0.98 67 1.57 51 2.67
69 0.408 0.441 0.330- 65 0.98 66 0.98
70 0.163 0.444 0.316- 68 0.98 67 0.99
71 0.551 0.455 0.404-
72 0.295 0.586 0.421-
73 0.422 0.456 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)
0.665056880 0.665742790 0.999917040
0.415196420 0.915608020 0.999851450
0.415186440 0.665777570 0.999888030
0.165092400 0.915791790 0.999757560
0.915184970 0.415652600 0.000110090
0.915117420 0.165774300 0.999900320
0.665241530 0.415622460 0.999833620
0.165151890 0.165799860 0.000158050
0.914987300 0.915814790 0.999757430
0.915038390 0.665689070 0.999958330
0.665135210 0.915656660 0.999824360
0.165053340 0.665758880 0.999857780
0.665269820 0.165565810 0.999871430
0.415191130 0.415578890 0.999850870
0.415138140 0.165591300 0.000068520
0.165088440 0.415591310 0.000106260
0.748608350 0.748801930 0.078475960
0.748703790 0.498939020 0.078504270
0.498672860 0.748876740 0.078544830
0.998883390 0.498777990 0.078838080
0.498561360 0.998847030 0.078503800
0.248552960 0.249236980 0.078983210
0.248715360 0.999054310 0.078440370
0.999101020 0.249325140 0.078828630
0.498685880 0.498839810 0.078295040
0.248571760 0.749058630 0.078284270
0.248556870 0.498853690 0.078492500
0.998603620 0.748759180 0.078333350
0.748768690 0.248956040 0.078468160
0.748486350 0.999065980 0.078441630
0.498233580 0.249031400 0.078485960
0.998517580 0.999337510 0.078315590
0.331025740 0.332349440 0.156739720
0.082384630 0.581670210 0.156690400
0.083067880 0.332771340 0.157681610
0.832043210 0.581876310 0.156367990
0.582243800 0.082149570 0.156160740
0.582434460 0.831893500 0.156220100
0.332263220 0.081552870 0.156404330
0.832293770 0.832321550 0.155928220
0.582541000 0.581461100 0.156228870
0.582937770 0.331226190 0.155721510
0.332278440 0.582636770 0.155713320
0.832985490 0.331546010 0.156146000
0.331918560 0.832263110 0.156079910
0.082077900 0.082480370 0.156182420
0.081480510 0.832959410 0.155635650
0.832330480 0.082131600 0.156316070
0.416800580 0.414753630 0.233377820
0.417080570 0.162797270 0.235311160
0.164018670 0.415277200 0.237653260
0.666318820 0.164326760 0.235691870
0.165350650 0.667690790 0.234383860
0.915591690 0.915353700 0.235416550
0.913500770 0.666971840 0.235122980
0.665856440 0.914822060 0.235457410
0.166024710 0.163035780 0.235715390
0.913709200 0.415111610 0.235704820
0.915802040 0.164714260 0.235614270
0.666473560 0.414729300 0.235368170
0.416102970 0.914363420 0.235547650
0.416301810 0.665556430 0.235472170
0.165892110 0.915023000 0.235311640
0.665414340 0.665051330 0.235609870
0.498557790 0.360011140 0.323183250
0.411723610 0.519654100 0.315811690
0.251667010 0.444741840 0.321878910
0.088729400 0.541013920 0.319505130
0.407581370 0.441228040 0.329887790
0.163392570 0.444358330 0.316227410
0.550995580 0.455099290 0.404249640
0.294617130 0.586349760 0.421493540
0.422000840 0.456217750 0.411621480
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)
0.66505688 0.66574279 0.99991704
0.41519642 0.91560802 0.99985145
0.41518644 0.66577757 0.99988803
0.16509240 0.91579179 0.99975756
0.91518497 0.41565260 0.00011009
0.91511742 0.16577430 0.99990032
0.66524153 0.41562246 0.99983362
0.16515189 0.16579986 0.00015805
0.91498730 0.91581479 0.99975743
0.91503839 0.66568907 0.99995833
0.66513521 0.91565666 0.99982436
0.16505334 0.66575888 0.99985778
0.66526982 0.16556581 0.99987143
0.41519113 0.41557889 0.99985087
0.41513814 0.16559130 0.00006852
0.16508844 0.41559131 0.00010626
0.74860835 0.74880193 0.07847596
0.74870379 0.49893902 0.07850427
0.49867286 0.74887674 0.07854483
0.99888339 0.49877799 0.07883808
0.49856136 0.99884703 0.07850380
0.24855296 0.24923698 0.07898321
0.24871536 0.99905431 0.07844037
0.99910102 0.24932514 0.07882863
0.49868588 0.49883981 0.07829504
0.24857176 0.74905863 0.07828427
0.24855687 0.49885369 0.07849250
0.99860362 0.74875918 0.07833335
0.74876869 0.24895604 0.07846816
0.74848635 0.99906598 0.07844163
0.49823358 0.24903140 0.07848596
0.99851758 0.99933751 0.07831559
0.33102574 0.33234944 0.15673972
0.08238463 0.58167021 0.15669040
0.08306788 0.33277134 0.15768161
0.83204321 0.58187631 0.15636799
0.58224380 0.08214957 0.15616074
0.58243446 0.83189350 0.15622010
0.33226322 0.08155287 0.15640433
0.83229377 0.83232155 0.15592822
0.58254100 0.58146110 0.15622887
0.58293777 0.33122619 0.15572151
0.33227844 0.58263677 0.15571332
0.83298549 0.33154601 0.15614600
0.33191856 0.83226311 0.15607991
0.08207790 0.08248037 0.15618242
0.08148051 0.83295941 0.15563565
0.83233048 0.08213160 0.15631607
0.41680058 0.41475363 0.23337782
0.41708057 0.16279727 0.23531116
0.16401867 0.41527720 0.23765326
0.66631882 0.16432676 0.23569187
0.16535065 0.66769079 0.23438386
0.91559169 0.91535370 0.23541655
0.91350077 0.66697184 0.23512298
0.66585644 0.91482206 0.23545741
0.16602471 0.16303578 0.23571539
0.91370920 0.41511161 0.23570482
0.91580204 0.16471426 0.23561427
0.66647356 0.41472930 0.23536817
0.41610297 0.91436342 0.23554765
0.41630181 0.66555643 0.23547217
0.16589211 0.91502300 0.23531164
0.66541434 0.66505133 0.23560987
0.49855779 0.36001114 0.32318325
0.41172361 0.51965410 0.31581169
0.25166701 0.44474184 0.32187891
0.08872940 0.54101392 0.31950513
0.40758137 0.44122804 0.32988779
0.16339257 0.44435833 0.31622741
0.55099558 0.45509929 0.40424964
0.29461713 0.58634976 0.42149354
0.42200084 0.45621775 0.41162148
position of ions in cartesian coordinates (Angst):
11.06393077 6.39215398 29.05000017
9.67886826 8.79124422 29.04809462
8.29383504 6.39248793 29.04915736
6.90700876 8.79300869 29.04536689
12.45071342 3.99090379 0.00319838
11.06477668 1.59168806 29.04951442
9.67944846 3.99061440 29.04757662
2.75012567 1.59193348 0.00459173
15.22114589 8.79322953 29.04536312
13.83515294 6.39163819 29.05119975
12.45018421 8.79171124 29.04730759
5.52053081 6.39230847 29.04827853
8.29358561 1.58968624 29.04867509
6.90692320 3.99019606 29.04807777
5.52054204 1.58993098 0.00199067
4.13412858 3.99031531 0.00308711
12.45069173 7.18964938 2.27991579
11.06664735 4.79058143 2.28073827
9.68009669 7.19036768 2.28191663
13.83947085 4.78903529 2.29043625
11.06455827 9.59046665 2.28072461
4.13731447 2.39305807 2.29465263
8.29568974 9.59245685 2.27888182
12.45905433 2.39390454 2.29016171
8.29417386 4.78962886 2.27465963
6.90825915 7.19211410 2.27434674
5.52109553 4.78976213 2.28039632
15.22212726 7.18923892 2.27577263
9.68159878 2.39036061 2.27968918
13.83666534 9.59256890 2.27891842
6.90435887 2.39108418 2.28020632
16.61024175 9.59517601 2.27525666
5.51241167 3.19106542 4.55366667
4.13784978 5.58492800 4.55223380
2.76566650 3.19511631 4.58103084
12.45038186 5.58690688 4.54286701
6.91067070 0.78876213 4.53684590
11.06895241 7.98745616 4.53857045
4.13585328 0.78303289 4.54392278
13.84149042 7.99156610 4.53009063
9.68187416 5.58292023 4.53882524
8.29910843 3.18028050 4.52408521
6.91375549 5.59420846 4.52384727
11.07313536 3.18335126 4.53641767
8.29355664 7.99100499 4.53449759
1.36721525 0.79193832 4.53747576
5.52083497 7.99769054 4.52159077
9.68325705 0.78858959 4.54135861
6.92019222 3.98227230 6.78018820
5.52658900 1.56310400 6.83635638
4.12052689 3.98729937 6.90440003
8.29834716 1.57778945 6.84741693
5.53453650 6.41085778 6.80941608
15.22529067 8.78880235 6.83941822
13.82521647 6.40395475 6.83088930
12.45355386 8.78369779 6.84060530
2.74448000 1.56539406 6.84810024
12.43135276 3.98570945 6.84779315
11.06649071 1.58151005 6.84516246
9.68815667 3.98203869 6.83801266
9.68201971 8.77929414 6.84322699
8.30497515 6.39036464 6.84103411
6.91161332 8.78562713 6.83637033
11.06406082 6.38551491 6.84503463
7.52316397 3.45666026 9.38925240
7.44541486 4.98947803 9.17509081
5.25561101 4.27020520 9.35135818
3.98281750 5.19456513 9.28239415
6.96473933 4.23646732 9.58403545
4.27479517 4.26652292 9.18716848
8.63165289 4.36965264 11.74442643
6.51679109 5.62985887 12.24540329
7.20770125 4.38039157 11.95859615
--------------------------------------------------------------------------------------------------------
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 4716 (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) : 0.4217969E+04 (-0.2538430E+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] -14402.237027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122305
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400568.46301526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75555576
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00001512
eigenvalues EBANDS = 2459.22459171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.96897186 eV
energy without entropy = 4217.96895674 energy(sigma->0) = 4217.96896682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4323752E+04 (-0.3924699E+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] -14402.237027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122305
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400568.46301526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75555576
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00423834
eigenvalues EBANDS = -1864.53144085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.78283748 eV
energy without entropy = -105.78707581 energy(sigma->0) = -105.78425026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3212329E+03 (-0.3005800E+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] -14402.237027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122305
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400568.46301526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75555576
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01405069
eigenvalues EBANDS = -2185.77415683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.01574111 eV
energy without entropy = -427.02979180 energy(sigma->0) = -427.02042467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8514001E+01 (-0.8409398E+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] -14402.237027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122305
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400568.46301526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75555576
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01454773
eigenvalues EBANDS = -2194.28865483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52974206 eV
energy without entropy = -435.54428979 energy(sigma->0) = -435.53459130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2905173E+00 (-0.2897890E+00)
number of electron 674.0000006 magnetization 69.8781224
augmentation part 188.3599844 magnetization 53.6237123
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14402.237027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10008E+02 rms(broyden)= 0.10008E+02
rms(prec ) = 0.10083E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122305
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400568.46301526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75555576
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01457100
eigenvalues EBANDS = -2194.57919543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82025939 eV
energy without entropy = -435.83483040 energy(sigma->0) = -435.82511640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4609210E+02 (-0.1080308E+02)
number of electron 674.0000007 magnetization 67.1080954
augmentation part 199.4878602 magnetization 51.2021339
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.892533 electrons x Angstroem
Tr[quadrupol] -14389.473971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023305 eV
added-field ion interaction 45.210077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72856E+01 rms(broyden)= 0.72849E+01
rms(prec ) = 0.78298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.83897405
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399710.05285458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50606674
PAW double counting = 52120.55275950 -50412.58088367
entropy T*S EENTRO = 0.01129690
eigenvalues EBANDS = -2966.96219838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.72816167 eV
energy without entropy = -389.73945856 energy(sigma->0) = -389.73192730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.4345843E+03 (-0.4617834E+02)
number of electron 674.0000006 magnetization 65.5767603
augmentation part 180.9292181 magnetization 45.2895137
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.721816 electrons x Angstroem
Tr[quadrupol] -14388.904631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.321849 eV
added-field ion interaction -480.873022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15227E+02 rms(broyden)= 0.15226E+02
rms(prec ) = 0.20536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
1.0584 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 871.45733118
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400564.56313047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.00661440
PAW double counting = 55997.70766251 -54322.27794491
entropy T*S EENTRO = 0.00797491
eigenvalues EBANDS = -1980.60965797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.31247258 eV
energy without entropy = -824.32044749 energy(sigma->0) = -824.31513088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.3270509E+03 (-0.1178221E+02)
number of electron 674.0000006 magnetization 62.7336711
augmentation part 195.7026470 magnetization 50.5077745
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.396300 electrons x Angstroem
Tr[quadrupol] -14404.053446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167993 eV
added-field ion interaction 128.531130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91674E+01 rms(broyden)= 0.91670E+01
rms(prec ) = 0.10309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
1.3928 0.3281 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1482.01533925
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400273.81249388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.62911290
PAW double counting = 57957.25139579 -56306.46405142
entropy T*S EENTRO = -0.00856907
eigenvalues EBANDS = -2529.83101143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.26160009 eV
energy without entropy = -497.25303102 energy(sigma->0) = -497.25874373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.8043341E+02 (-0.6672024E+01)
number of electron 674.0000007 magnetization 60.1504565
augmentation part 200.3341357 magnetization 49.4127457
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.227509 electrons x Angstroem
Tr[quadrupol] -14378.966751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction -12.881753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57360E+01 rms(broyden)= 0.57358E+01
rms(prec ) = 0.76415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
1.6815 0.6623 0.3711 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76893532
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399642.76801474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02337749
PAW double counting = 60730.52088534 -59109.79384538
entropy T*S EENTRO = -0.02115610
eigenvalues EBANDS = -2913.51705444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82819472 eV
energy without entropy = -416.80703862 energy(sigma->0) = -416.82114269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) : 0.2319302E+02 (-0.4208235E+01)
number of electron 674.0000007 magnetization 58.4370545
augmentation part 199.8232281 magnetization 43.6413721
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.547262 electrons x Angstroem
Tr[quadrupol] -14408.714041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189826 eV
added-field ion interaction -113.828039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44084E+01 rms(broyden)= 0.44080E+01
rms(prec ) = 0.63342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
1.8140 0.5751 0.5751 0.3517 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.63433741
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400342.97068020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26745997
PAW double counting = 61214.36092396 -59586.37319662
entropy T*S EENTRO = -0.02749818
eigenvalues EBANDS = -2098.48520091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63517679 eV
energy without entropy = -393.60767861 energy(sigma->0) = -393.62601073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.8774586E+01 (-0.2343370E+01)
number of electron 674.0000006 magnetization 56.7631650
augmentation part 199.4210194 magnetization 40.3776575
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.075572 electrons x Angstroem
Tr[quadrupol] -14423.605818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033844 eV
added-field ion interaction -38.436111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43353E+01 rms(broyden)= 0.43350E+01
rms(prec ) = 0.54021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
2.0905 0.6819 0.4299 0.4299 0.1243 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.18224660
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400590.03311869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.86579288
PAW double counting = 61699.20559019 -60072.80426900
entropy T*S EENTRO = -0.01655462
eigenvalues EBANDS = -1918.21895642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86059127 eV
energy without entropy = -384.84403665 energy(sigma->0) = -384.85507306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.1021749E+02 (-0.7626316E+00)
number of electron 674.0000007 magnetization 55.7194761
augmentation part 200.4811274 magnetization 39.4341469
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.255696 electrons x Angstroem
Tr[quadrupol] -14414.701723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001913 eV
added-field ion interaction -12.189026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28103E+01 rms(broyden)= 0.28094E+01
rms(prec ) = 0.35445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.0615 0.5584 0.5584 0.4525 0.4525 0.1239 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.46126379
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400384.02243692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84906525
PAW double counting = 62437.94111482 -60820.50787394
entropy T*S EENTRO = 0.00811975
eigenvalues EBANDS = -2129.33103028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64309975 eV
energy without entropy = -374.65121950 energy(sigma->0) = -374.64580633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.1155467E+00 (-0.3455078E+00)
number of electron 674.0000007 magnetization 55.0449597
augmentation part 200.8435531 magnetization 39.1089378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.135497 electrons x Angstroem
Tr[quadrupol] -14408.380988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction 5.246344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22387E+01 rms(broyden)= 0.22387E+01
rms(prec ) = 0.28180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
2.0698 0.5480 0.5480 0.1240 0.4632 0.4632 0.3658 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.89800964
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400234.90337663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22637270
PAW double counting = 62337.01403489 -60719.33211874
entropy T*S EENTRO = -0.00304512
eigenvalues EBANDS = -2294.38610754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52755301 eV
energy without entropy = -374.52450789 energy(sigma->0) = -374.52653797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10132
total energy-change (2. order) : 0.6800413E+00 (-0.1359768E+00)
number of electron 674.0000007 magnetization 53.5278057
augmentation part 200.9030895 magnetization 37.6667717
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.247791 electrons x Angstroem
Tr[quadrupol] -14404.144228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001796 eV
added-field ion interaction 8.115622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14317E+01 rms(broyden)= 0.14317E+01
rms(prec ) = 0.16525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6326
2.1076 0.7919 0.7919 0.5274 0.4495 0.4495 0.1240 0.2572 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.76602773
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400156.13593318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49609025
PAW double counting = 62334.73221297 -60717.11547890
entropy T*S EENTRO = -0.01573043
eigenvalues EBANDS = -2373.53337790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.84751169 eV
energy without entropy = -373.83178126 energy(sigma->0) = -373.84226821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.4454653E+01 (-0.1378013E+00)
number of electron 674.0000007 magnetization 51.4312032
augmentation part 201.0910482 magnetization 35.6399187
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.474233 electrons x Angstroem
Tr[quadrupol] -14397.376726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006579 eV
added-field ion interaction 15.532023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12604E+01 rms(broyden)= 0.12603E+01
rms(prec ) = 0.13994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.0773 0.9777 0.9777 0.5422 0.5422 0.3646 0.3646 0.1240 0.2447 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.17764630
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400023.38208256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.73758586
PAW double counting = 62410.14904582 -60793.33864092
entropy T*S EENTRO = -0.00929781
eigenvalues EBANDS = -2513.59509934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.30216485 eV
energy without entropy = -378.29286704 energy(sigma->0) = -378.29906558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.5331250E+01 (-0.1388487E+00)
number of electron 674.0000007 magnetization 48.4002113
augmentation part 201.0032687 magnetization 33.1410374
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.768390 electrons x Angstroem
Tr[quadrupol] -14395.120625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017273 eV
added-field ion interaction 45.799585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12214E+01 rms(broyden)= 0.12214E+01
rms(prec ) = 0.14271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
1.8196 1.2451 1.2451 0.6638 0.6638 0.4115 0.4115 0.1240 0.3125 0.2647
0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.43451435
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399974.30857334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49022835
PAW double counting = 62389.54249296 -60771.24337823
entropy T*S EENTRO = -0.01272967
eigenvalues EBANDS = -2596.49464720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63341500 eV
energy without entropy = -383.62068532 energy(sigma->0) = -383.62917177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.6038948E+01 (-0.2353236E+00)
number of electron 674.0000007 magnetization 46.4916589
augmentation part 200.5851887 magnetization 31.9322726
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.967969 electrons x Angstroem
Tr[quadrupol] -14394.935212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027411 eV
added-field ion interaction 66.359645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93429E+00 rms(broyden)= 0.93425E+00
rms(prec ) = 0.98747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.8368 1.8368 0.8819 0.6649 0.6649 0.6437 0.3689 0.3689 0.1240 0.2626
0.2289 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.98443641
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399976.19600407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.76720869
PAW double counting = 62295.98840238 -60674.58389030
entropy T*S EENTRO = -0.00549049
eigenvalues EBANDS = -2620.58570366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.67236325 eV
energy without entropy = -389.66687276 energy(sigma->0) = -389.67053308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) :-0.2410106E+01 (-0.6097437E-01)
number of electron 674.0000007 magnetization 44.6730775
augmentation part 200.5120698 magnetization 30.5059256
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.093283 electrons x Angstroem
Tr[quadrupol] -14394.462248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034968 eV
added-field ion interaction 81.474461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64803E+00 rms(broyden)= 0.64801E+00
rms(prec ) = 0.66360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.9158 1.9158 0.8226 0.8226 0.6557 0.6557 0.4122 0.4122 0.3818 0.1240
0.2519 0.2462 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.09169469
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399962.99941247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04922481
PAW double counting = 62292.25299571 -60670.32483854
entropy T*S EENTRO = -0.01016114
eigenvalues EBANDS = -2650.10064975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.08246892 eV
energy without entropy = -392.07230778 energy(sigma->0) = -392.07908187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.2373897E+01 (-0.3923649E-01)
number of electron 674.0000007 magnetization 42.1683136
augmentation part 200.5423702 magnetization 28.5597481
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.166558 electrons x Angstroem
Tr[quadrupol] -14393.003489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039813 eV
added-field ion interaction 83.454576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66751E+00 rms(broyden)= 0.66750E+00
rms(prec ) = 0.72266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.1044 2.1044 0.8672 0.8672 0.6887 0.6887 0.6430 0.3997 0.3997 0.1240
0.3134 0.2575 0.2371 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.06696586
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399937.21260051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.23048141
PAW double counting = 62310.86229289 -60689.42841537
entropy T*S EENTRO = -0.01285243
eigenvalues EBANDS = -2677.92091546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.45636583 eV
energy without entropy = -394.44351340 energy(sigma->0) = -394.45208168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.2733747E+01 (-0.6533416E-01)
number of electron 674.0000007 magnetization 38.9702075
augmentation part 200.5186036 magnetization 26.2447754
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.185493 electrons x Angstroem
Tr[quadrupol] -14392.243328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041116 eV
added-field ion interaction 81.272084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70502E+00 rms(broyden)= 0.70501E+00
rms(prec ) = 0.79520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.3082 2.3082 1.0629 1.0629 0.6517 0.6517 0.6886 0.3888 0.3888 0.3706
0.1240 0.2865 0.2530 0.2277 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.88317063
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399927.68956757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.27504085
PAW double counting = 62281.01987423 -60659.63135860
entropy T*S EENTRO = -0.01348913
eigenvalues EBANDS = -2685.99246085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.19011265 eV
energy without entropy = -397.17662353 energy(sigma->0) = -397.18561628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11959
total energy-change (2. order) :-0.3069474E+01 (-0.9172329E-01)
number of electron 674.0000007 magnetization 34.3208269
augmentation part 200.4275189 magnetization 22.7752309
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.151593 electrons x Angstroem
Tr[quadrupol] -14391.839997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038798 eV
added-field ion interaction 61.768403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66094E+00 rms(broyden)= 0.66093E+00
rms(prec ) = 0.74105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7688
2.6113 2.6113 1.2146 1.2146 0.6422 0.6422 0.6140 0.6140 0.3926 0.3926
0.1240 0.3394 0.2533 0.2380 0.1899 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.38180717
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399936.03057723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.10530443
PAW double counting = 62213.98736730 -60592.16398038
entropy T*S EENTRO = -0.01474872
eigenvalues EBANDS = -2659.48343688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.25958653 eV
energy without entropy = -400.24483781 energy(sigma->0) = -400.25467029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12647
total energy-change (2. order) :-0.3920903E+01 (-0.1550741E+00)
number of electron 674.0000007 magnetization 28.3500825
augmentation part 200.2697235 magnetization 18.4437941
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.031664 electrons x Angstroem
Tr[quadrupol] -14392.649305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031138 eV
added-field ion interaction 52.257599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54452E+00 rms(broyden)= 0.54451E+00
rms(prec ) = 0.60520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8525
4.3108 2.3314 1.3097 1.3097 0.6503 0.6503 0.6971 0.6971 0.3957 0.3957
0.4363 0.1240 0.3012 0.2562 0.2382 0.1899 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.87866350
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399958.88811437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.30972771
PAW double counting = 62104.41579475 -60481.77262639
entropy T*S EENTRO = -0.01624246
eigenvalues EBANDS = -2629.06636970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18048917 eV
energy without entropy = -404.16424671 energy(sigma->0) = -404.17507502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13062
total energy-change (2. order) :-0.4500161E+01 (-0.1952921E+00)
number of electron 674.0000007 magnetization 24.8346943
augmentation part 200.0761734 magnetization 17.2286392
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.805951 electrons x Angstroem
Tr[quadrupol] -14394.027745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019003 eV
added-field ion interaction 38.419751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61981E+00 rms(broyden)= 0.61980E+00
rms(prec ) = 0.73415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
5.0107 2.3798 1.3593 1.3593 0.6586 0.6586 0.6819 0.6819 0.5193 0.3938
0.3938 0.1240 0.2920 0.2920 0.2459 0.2360 0.1898 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.05295050
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399989.81760920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01681651
PAW double counting = 61986.32152844 -60363.03305692
entropy T*S EENTRO = -0.02493787
eigenvalues EBANDS = -2586.15501895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68064971 eV
energy without entropy = -408.65571184 energy(sigma->0) = -408.67233709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.1745038E+01 (-0.6643625E-01)
number of electron 674.0000007 magnetization 24.1755484
augmentation part 199.9673281 magnetization 18.2171259
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.697733 electrons x Angstroem
Tr[quadrupol] -14397.010341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014243 eV
added-field ion interaction 58.242311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58349E+00 rms(broyden)= 0.58348E+00
rms(prec ) = 0.66957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
4.9662 2.3577 1.3467 1.3467 0.6567 0.6567 0.6930 0.6930 0.5228 0.3937
0.3937 0.1240 0.3045 0.2834 0.2484 0.2366 0.1898 0.1953 0.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.88027072
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400022.16064733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69117639
PAW double counting = 61912.99404882 -60289.41321977
entropy T*S EENTRO = -0.02413786
eigenvalues EBANDS = -2574.35185656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42568780 eV
energy without entropy = -410.40154994 energy(sigma->0) = -410.41764185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.4284401E+00 (-0.4462324E-02)
number of electron 674.0000007 magnetization 25.0881347
augmentation part 199.9499841 magnetization 19.4579200
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.692386 electrons x Angstroem
Tr[quadrupol] -14398.083491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014025 eV
added-field ion interaction 70.190943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54958E+00 rms(broyden)= 0.54958E+00
rms(prec ) = 0.61750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
4.9866 2.3229 1.3245 1.3245 0.8019 0.6576 0.6576 0.7107 0.7107 0.5767
0.3928 0.3928 0.1240 0.3102 0.3102 0.2514 0.2371 0.1945 0.1898 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.82912069
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400030.02757397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29822843
PAW double counting = 61897.85237702 -60274.23169395
entropy T*S EENTRO = -0.02514967
eigenvalues EBANDS = -2578.50811424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85412790 eV
energy without entropy = -410.82897823 energy(sigma->0) = -410.84574468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.2948903E+00 (-0.2727687E-02)
number of electron 674.0000007 magnetization 27.6872077
augmentation part 199.9651860 magnetization 21.5466107
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.778058 electrons x Angstroem
Tr[quadrupol] -14397.968020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017711 eV
added-field ion interaction 85.840327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52004E+00 rms(broyden)= 0.52004E+00
rms(prec ) = 0.57039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
4.9858 2.0657 2.2896 1.2987 1.2987 0.6589 0.6589 0.7529 0.7529 0.6129
0.3942 0.3942 0.1240 0.3399 0.3399 0.2526 0.2526 0.2392 0.1992 0.1899
0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.47481886
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400020.95611166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51653891
PAW double counting = 61917.98818475 -60294.38845557
entropy T*S EENTRO = -0.02731225
eigenvalues EBANDS = -2603.12557843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55923760 eV
energy without entropy = -410.53192535 energy(sigma->0) = -410.55013352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12273
total energy-change (2. order) : 0.8444489E+00 (-0.1661057E-01)
number of electron 674.0000007 magnetization 31.1634376
augmentation part 199.9932792 magnetization 23.5302743
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.944698 electrons x Angstroem
Tr[quadrupol] -14397.301099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026109 eV
added-field ion interaction 109.862443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44742E+00 rms(broyden)= 0.44742E+00
rms(prec ) = 0.47086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
5.1077 4.0837 2.2459 1.2932 1.2932 0.8524 0.8524 0.6571 0.6571 0.5911
0.5911 0.3930 0.3930 0.3706 0.1240 0.3078 0.2604 0.2487 0.2383 0.1899
0.1961 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.48853582
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399998.51641602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29123499
PAW double counting = 61964.27082759 -60340.64899269
entropy T*S EENTRO = -0.02257901
eigenvalues EBANDS = -2649.53607720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71478872 eV
energy without entropy = -409.69220972 energy(sigma->0) = -409.70726239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.2508080E-01 (-0.1182644E-01)
number of electron 674.0000007 magnetization 33.8132505
augmentation part 200.0199168 magnetization 24.6273167
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.974552 electrons x Angstroem
Tr[quadrupol] -14393.934792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027786 eV
added-field ion interaction 78.441768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57824E+00 rms(broyden)= 0.57823E+00
rms(prec ) = 0.66457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
5.4772 5.0807 2.2853 1.3102 1.3102 0.8673 0.8673 0.6546 0.6546 0.5954
0.5954 0.3933 0.3933 0.4218 0.1240 0.3003 0.3003 0.2512 0.2385 0.2345
0.1900 0.1958 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.06618521
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399971.70400053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57509278
PAW double counting = 62010.19306125 -60386.76920802
entropy T*S EENTRO = -0.01097677
eigenvalues EBANDS = -2645.04870122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73986952 eV
energy without entropy = -409.72889275 energy(sigma->0) = -409.73621060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) : 0.9021750E+00 (-0.4868965E-02)
number of electron 674.0000007 magnetization 25.0667548
augmentation part 200.0388824 magnetization 15.1180426
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.021603 electrons x Angstroem
Tr[quadrupol] -14392.043191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030533 eV
added-field ion interaction 63.940361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63666E+00 rms(broyden)= 0.63666E+00
rms(prec ) = 0.71722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
6.6925 2.2122 1.8498 1.8498 1.3859 1.3859 0.8814 0.8814 0.6540 0.6540
0.6699 0.5284 0.5284 0.3925 0.3925 0.1240 0.3230 0.3230 0.2545 0.2465
0.2378 0.1899 0.1960 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.56203030
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399955.54489341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.63898696
PAW double counting = 62030.85389508 -60407.45711298
entropy T*S EENTRO = -0.00979799
eigenvalues EBANDS = -2646.83948024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83769450 eV
energy without entropy = -408.82789651 energy(sigma->0) = -408.83442851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14961
total energy-change (2. order) :-0.2396784E+01 (-0.8196868E-01)
number of electron 674.0000007 magnetization 17.0628757
augmentation part 199.9586966 magnetization 10.5952207
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.671304 electrons x Angstroem
Tr[quadrupol] -14397.191139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013184 eV
added-field ion interaction 62.044968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70834E+00 rms(broyden)= 0.70833E+00
rms(prec ) = 0.83036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
9.5205 2.2437 2.2437 2.2517 1.4639 1.4639 0.9477 0.9477 0.6521 0.6521
0.6721 0.5489 0.5489 0.3916 0.3916 0.1240 0.3243 0.3243 0.2592 0.2482
0.2482 0.2370 0.1899 0.1960 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.68398642
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400024.24298854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28800124
PAW double counting = 61938.65932143 -60315.35066694
entropy T*S EENTRO = -0.02440778
eigenvalues EBANDS = -2576.20640253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23447892 eV
energy without entropy = -411.21007114 energy(sigma->0) = -411.22634299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15210
total energy-change (2. order) :-0.1393440E+01 (-0.8234523E-01)
number of electron 674.0000007 magnetization 8.3224207
augmentation part 199.8858017 magnetization 5.2044584
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.275226 electrons x Angstroem
Tr[quadrupol] -14401.841264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002216 eV
added-field ion interaction 27.901190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67389E+00 rms(broyden)= 0.67386E+00
rms(prec ) = 0.73228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
12.3662 2.5046 2.5046 2.2616 1.4772 1.4772 0.9695 0.9695 0.6519 0.6519
0.5994 0.5994 0.5689 0.3918 0.3918 0.1240 0.3446 0.3446 0.3124 0.2550
0.2474 0.2377 0.1960 0.1899 0.1712 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.55117591
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400105.89706986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03174411
PAW double counting = 61830.69334759 -60207.34772466
entropy T*S EENTRO = -0.00418724
eigenvalues EBANDS = -2460.61388241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62791877 eV
energy without entropy = -412.62373153 energy(sigma->0) = -412.62652303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14837
total energy-change (2. order) :-0.2033395E+01 (-0.5291047E-01)
number of electron 674.0000007 magnetization 3.3356585
augmentation part 199.8457104 magnetization 2.0074895
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.260145 electrons x Angstroem
Tr[quadrupol] -14406.701685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001980 eV
added-field ion interaction -15.505831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40149E+00 rms(broyden)= 0.40147E+00
rms(prec ) = 0.42977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
14.0703 2.5239 2.5239 2.2153 1.4833 1.4833 0.9459 0.9459 0.6519 0.6519
0.6518 0.6518 0.5348 0.3930 0.3930 0.1240 0.3700 0.3481 0.3168 0.2722
0.2525 0.2433 0.2382 0.1899 0.1960 0.1701 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.14439173
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400188.75567425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13097638
PAW double counting = 61739.02471727 -60115.57670513
entropy T*S EENTRO = 0.01434447
eigenvalues EBANDS = -2334.60204222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66131397 eV
energy without entropy = -414.67565844 energy(sigma->0) = -414.66609546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12619
total energy-change (2. order) :-0.7372342E+00 (-0.1348322E-01)
number of electron 674.0000007 magnetization 3.4023870
augmentation part 199.8550883 magnetization 2.9434225
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.423578 electrons x Angstroem
Tr[quadrupol] -14409.581154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005249 eV
added-field ion interaction -32.830047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35978E+00 rms(broyden)= 0.35977E+00
rms(prec ) = 0.38001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
14.4242 2.4911 2.4911 2.1490 1.5320 1.5320 0.9142 0.9142 0.6517 0.6517
0.6409 0.6409 0.5682 0.4567 0.4567 0.3911 0.3911 0.1240 0.3517 0.3071
0.3071 0.2545 0.2469 0.2379 0.1899 0.1960 0.1714 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.81690632
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400230.75284736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44028676
PAW double counting = 61722.99022348 -60099.74269229
entropy T*S EENTRO = 0.00615431
eigenvalues EBANDS = -2275.11525720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39854821 eV
energy without entropy = -415.40470252 energy(sigma->0) = -415.40059964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.1286275E+00 (-0.1579160E-02)
number of electron 674.0000007 magnetization 4.0665992
augmentation part 199.8693300 magnetization 3.6684390
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.400046 electrons x Angstroem
Tr[quadrupol] -14409.500772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004682 eV
added-field ion interaction -34.586904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33376E+00 rms(broyden)= 0.33376E+00
rms(prec ) = 0.36186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
15.7264 2.5978 2.5978 1.9971 1.6852 1.6852 0.9137 0.9137 0.8891 0.8891
0.6525 0.6525 0.5949 0.5636 0.5636 0.3919 0.3919 0.3823 0.1240 0.3380
0.3121 0.2592 0.2477 0.2477 0.2375 0.1899 0.1960 0.1710 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.06061627
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400228.12626017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28004034
PAW double counting = 61750.23919367 -60127.29714473
entropy T*S EENTRO = 0.00683562
eigenvalues EBANDS = -2275.64913450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52717572 eV
energy without entropy = -415.53401134 energy(sigma->0) = -415.52945426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11618
total energy-change (2. order) :-0.4274638E+00 (-0.4684973E-02)
number of electron 674.0000007 magnetization 3.6505378
augmentation part 199.9114324 magnetization 3.1437374
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.401598 electrons x Angstroem
Tr[quadrupol] -14409.325856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004718 eV
added-field ion interaction -35.919309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30570E+00 rms(broyden)= 0.30569E+00
rms(prec ) = 0.33691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
17.2839 2.6328 2.6328 1.9194 1.9194 1.6985 1.0921 1.0921 0.8657 0.8657
0.6519 0.6519 0.5724 0.5724 0.5624 0.4618 0.3921 0.3921 0.1240 0.3444
0.3100 0.2918 0.2534 0.2471 0.2376 0.1899 0.1960 0.2034 0.1707 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.72817472
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400217.67940733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73958644
PAW double counting = 61796.65361759 -60174.30195412
entropy T*S EENTRO = 0.00422720
eigenvalues EBANDS = -2284.05756174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95463947 eV
energy without entropy = -415.95886667 energy(sigma->0) = -415.95604853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11574
total energy-change (2. order) :-0.3596309E+00 (-0.4121930E-02)
number of electron 674.0000007 magnetization 2.5451137
augmentation part 199.9582940 magnetization 2.1358144
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.450183 electrons x Angstroem
Tr[quadrupol] -14409.731634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005929 eV
added-field ion interaction -40.264822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24759E+00 rms(broyden)= 0.24759E+00
rms(prec ) = 0.27648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
18.5835 2.5656 2.5656 2.0915 2.0915 1.5207 1.1811 1.1811 0.8690 0.8690
0.6518 0.6518 0.6122 0.6122 0.5092 0.5092 0.3919 0.3919 0.1240 0.3455
0.3455 0.3124 0.2617 0.2538 0.2455 0.2381 0.1899 0.1960 0.1776 0.1708
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.38145101
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400213.20628054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21503863
PAW double counting = 61828.54005912 -60206.74413774
entropy T*S EENTRO = 0.00584497
eigenvalues EBANDS = -2283.46492363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31427040 eV
energy without entropy = -416.32011537 energy(sigma->0) = -416.31621872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.2118489E+00 (-0.2070472E-02)
number of electron 674.0000007 magnetization 1.8243224
augmentation part 199.9959910 magnetization 1.6171098
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.498297 electrons x Angstroem
Tr[quadrupol] -14410.245122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007264 eV
added-field ion interaction -44.568173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19619E+00 rms(broyden)= 0.19619E+00
rms(prec ) = 0.22900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
20.1142 2.4584 2.4584 2.2166 2.2166 1.4408 1.3255 1.3255 0.9082 0.9082
0.6526 0.6526 0.6768 0.6768 0.5745 0.4974 0.4974 0.3913 0.3913 0.1240
0.3601 0.3078 0.3078 0.2553 0.2377 0.2477 0.2450 0.1899 0.1960 0.1709
0.1723 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.07676515
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400210.99974762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86057151
PAW double counting = 61837.04250534 -60215.57062089
entropy T*S EENTRO = 0.00331117
eigenvalues EBANDS = -2280.89758172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52611927 eV
energy without entropy = -416.52943044 energy(sigma->0) = -416.52722299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.1911943E+00 (-0.1334474E-02)
number of electron 674.0000007 magnetization 1.5317743
augmentation part 200.0388744 magnetization 1.4618165
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.497271 electrons x Angstroem
Tr[quadrupol] -14410.288287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007234 eV
added-field ion interaction -42.992739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18314E+00 rms(broyden)= 0.18314E+00
rms(prec ) = 0.22278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
21.1215 2.3887 2.3887 2.2516 2.2516 1.5334 1.4331 1.4331 0.9322 0.9322
0.6533 0.6533 0.7398 0.7398 0.5947 0.5459 0.5459 0.3918 0.3918 0.3937
0.1240 0.3364 0.3089 0.3007 0.2549 0.2469 0.2391 0.2391 0.1899 0.1960
0.1711 0.1716 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.65222905
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400197.39459894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53091911
PAW double counting = 61839.83157131 -60218.55787641
entropy T*S EENTRO = 0.00348792
eigenvalues EBANDS = -2295.74172343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71731360 eV
energy without entropy = -416.72080152 energy(sigma->0) = -416.71847624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.9958605E-01 (-0.1444926E-02)
number of electron 674.0000007 magnetization 1.5106730
augmentation part 200.0815022 magnetization 1.4909757
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.447078 electrons x Angstroem
Tr[quadrupol] -14409.696955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005848 eV
added-field ion interaction -37.319269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16572E+00 rms(broyden)= 0.16572E+00
rms(prec ) = 0.20652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
21.3277 2.3462 2.3462 2.3539 2.3539 1.7487 1.3973 1.3973 0.9700 0.9700
0.8397 0.8397 0.6528 0.6528 0.5716 0.5716 0.5367 0.4948 0.3918 0.3918
0.1240 0.3420 0.3256 0.3166 0.2825 0.2548 0.2462 0.2385 0.2395 0.1899
0.1960 0.1713 0.1713 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.32708583
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400171.80983519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28776289
PAW double counting = 61840.31852732 -60219.14522863
entropy T*S EENTRO = 0.00282612
eigenvalues EBANDS = -2326.75671576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81689965 eV
energy without entropy = -416.81972577 energy(sigma->0) = -416.81784169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.6047542E-01 (-0.8853582E-03)
number of electron 674.0000007 magnetization 1.6116868
augmentation part 200.1019714 magnetization 1.5750776
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.385311 electrons x Angstroem
Tr[quadrupol] -14408.903404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004343 eV
added-field ion interaction -31.013685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14042E+00 rms(broyden)= 0.14042E+00
rms(prec ) = 0.17466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
21.4198 2.5445 2.5445 2.3258 2.3258 1.9887 1.2957 1.2957 1.1030 1.1030
0.8706 0.8706 0.6523 0.6523 0.5871 0.5871 0.5134 0.5134 0.3916 0.3916
0.4067 0.3581 0.1240 0.3036 0.3036 0.2760 0.2543 0.2468 0.2380 0.2380
0.1899 0.1960 0.1713 0.1713 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.63417419
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400147.22364142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13710866
PAW double counting = 61842.02796503 -60220.85185313
entropy T*S EENTRO = 0.00245068
eigenvalues EBANDS = -2357.56225687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87737507 eV
energy without entropy = -416.87982575 energy(sigma->0) = -416.87819196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.1105997E+00 (-0.1003279E-02)
number of electron 674.0000007 magnetization 1.7385913
augmentation part 200.1217542 magnetization 1.6469418
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.297424 electrons x Angstroem
Tr[quadrupol] -14407.967397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002588 eV
added-field ion interaction -17.727822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10688E+00 rms(broyden)= 0.10688E+00
rms(prec ) = 0.12965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
21.5295 2.6707 2.6707 2.3218 2.3218 2.2217 1.2713 1.2713 1.1756 1.1756
0.8812 0.8812 0.6524 0.6524 0.6070 0.6070 0.5405 0.5116 0.5116 0.3916
0.3916 0.1240 0.3602 0.3179 0.3179 0.2967 0.2541 0.2482 0.2407 0.2391
0.2346 0.1899 0.1960 0.1713 0.1713 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.92179226
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400115.48203977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92582026
PAW double counting = 61845.09429550 -60223.90011078
entropy T*S EENTRO = 0.00229783
eigenvalues EBANDS = -2402.50870782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98797474 eV
energy without entropy = -416.99027257 energy(sigma->0) = -416.98874068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.1313526E+00 (-0.6362190E-03)
number of electron 674.0000007 magnetization 1.8156700
augmentation part 200.1391866 magnetization 1.6689595
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.208993 electrons x Angstroem
Tr[quadrupol] -14406.950412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001278 eV
added-field ion interaction -9.962717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92304E-01 rms(broyden)= 0.92302E-01
rms(prec ) = 0.11043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
21.6817 2.7593 2.7593 2.3238 2.3238 2.4269 1.3492 1.3492 1.1750 1.1750
0.8704 0.8704 0.6525 0.6525 0.6488 0.6488 0.5750 0.5473 0.5473 0.3917
0.3917 0.3803 0.1240 0.3454 0.3060 0.3060 0.2701 0.2549 0.2458 0.2386
0.2386 0.1960 0.1899 0.1713 0.1713 0.1671 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.68820703
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400088.98660059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71402266
PAW double counting = 61849.07987030 -60227.89133711
entropy T*S EENTRO = 0.00222761
eigenvalues EBANDS = -2436.68439501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11932734 eV
energy without entropy = -417.12155495 energy(sigma->0) = -417.12006987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11231
total energy-change (2. order) :-0.1054394E+00 (-0.5875462E-03)
number of electron 674.0000007 magnetization 1.7827053
augmentation part 200.1589879 magnetization 1.5809156
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.130566 electrons x Angstroem
Tr[quadrupol] -14405.711061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction -6.224098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68850E-01 rms(broyden)= 0.68848E-01
rms(prec ) = 0.75537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
21.7355 2.9179 2.9179 2.3239 2.3239 2.4469 1.4580 1.4580 1.1484 1.1484
0.8538 0.8538 0.6526 0.6526 0.7174 0.7174 0.5647 0.5647 0.5471 0.4641
0.3917 0.3917 0.1240 0.3568 0.3256 0.3134 0.2993 0.2578 0.2526 0.2470
0.2377 0.2377 0.1899 0.1960 0.1713 0.1713 0.1670 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42760550
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400060.73003723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52136547
PAW double counting = 61854.34005755 -60233.18215288
entropy T*S EENTRO = 0.00203499
eigenvalues EBANDS = -2468.56231795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22476676 eV
energy without entropy = -417.22680175 energy(sigma->0) = -417.22544509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10898
total energy-change (2. order) :-0.1018625E+00 (-0.3994299E-03)
number of electron 674.0000007 magnetization 1.6328860
augmentation part 200.1725551 magnetization 1.3990911
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.063040 electrons x Angstroem
Tr[quadrupol] -14404.575037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -3.005097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55860E-01 rms(broyden)= 0.55858E-01
rms(prec ) = 0.57279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
21.6786 3.3687 3.3687 2.3311 2.3311 2.0874 1.7178 1.7178 1.1834 1.1834
0.8530 0.8530 0.8476 0.8476 0.6525 0.6525 0.6066 0.6066 0.5431 0.5431
0.3917 0.3917 0.4015 0.1240 0.3421 0.3106 0.3106 0.2942 0.2548 0.2472
0.2472 0.2377 0.2377 0.1899 0.1960 0.1713 0.1713 0.1669 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64698870
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -400036.04865558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34984611
PAW double counting = 61860.21027189 -60239.08466257
entropy T*S EENTRO = 0.00211869
eigenvalues EBANDS = -2496.36121433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32662931 eV
energy without entropy = -417.32874800 energy(sigma->0) = -417.32733554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12208
total energy-change (2. order) :-0.1027351E-02 (-0.8721755E-03)
number of electron 674.0000007 magnetization 1.0355662
augmentation part 200.1917539 magnetization 0.7722870
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.055583 electrons x Angstroem
Tr[quadrupol] -14402.607356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 1.654603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53724E-01 rms(broyden)= 0.53721E-01
rms(prec ) = 0.56151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
21.9805 4.2778 3.3250 2.3558 2.3558 2.2735 2.2735 1.4661 1.2469 1.2469
0.9133 0.9133 0.8595 0.8595 0.6526 0.6526 0.6413 0.6413 0.5415 0.5415
0.5225 0.3917 0.3917 0.1240 0.3656 0.3473 0.3090 0.3090 0.2855 0.2545
0.2469 0.2452 0.2375 0.2375 0.1899 0.1960 0.1713 0.1713 0.1671 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30671526
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399994.69827302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24745037
PAW double counting = 61876.87275259 -60255.84498180
entropy T*S EENTRO = 0.00177085
eigenvalues EBANDS = -2542.17176868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32765666 eV
energy without entropy = -417.32942751 energy(sigma->0) = -417.32824694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2733363E-01 (-0.6892784E-03)
number of electron 674.0000007 magnetization 0.3932823
augmentation part 200.2058871 magnetization 0.2138050
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.122064 electrons x Angstroem
Tr[quadrupol] -14401.172420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 3.269424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43908E-01 rms(broyden)= 0.43906E-01
rms(prec ) = 0.47281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
22.5004 5.6596 2.6275 2.6036 2.6036 2.3619 2.3619 1.4049 1.2697 1.2697
0.9997 0.9997 0.8628 0.8628 0.6526 0.6526 0.7633 0.6182 0.6182 0.5452
0.5452 0.3917 0.3917 0.4004 0.1240 0.3481 0.3381 0.3086 0.3040 0.2776
0.2546 0.2455 0.2452 0.2374 0.2374 0.1899 0.1960 0.1713 0.1713 0.1671
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92119078
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399963.70896017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14531531
PAW double counting = 61887.21734075 -60266.27683469
entropy T*S EENTRO = 0.00138236
eigenvalues EBANDS = -2574.61310241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35499029 eV
energy without entropy = -417.35637265 energy(sigma->0) = -417.35545108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) :-0.1064860E+00 (-0.5689889E-03)
number of electron 674.0000007 magnetization 0.3070168
augmentation part 200.2110556 magnetization 0.2636435
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.129741 electrons x Angstroem
Tr[quadrupol] -14400.814231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 3.475073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30809E-01 rms(broyden)= 0.30807E-01
rms(prec ) = 0.33771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
22.5273 6.4561 2.3593 2.3593 2.5893 2.5893 2.4124 1.2856 1.2856 1.1672
1.1672 1.0946 1.0946 0.8673 0.8673 0.6526 0.6526 0.6028 0.6028 0.5458
0.5458 0.5622 0.3917 0.3917 0.3916 0.1240 0.3469 0.3229 0.3053 0.3053
0.2760 0.2545 0.2460 0.2441 0.2373 0.2373 0.1899 0.1960 0.1713 0.1713
0.1671 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12678242
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399954.49950225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02128933
PAW double counting = 61885.08724639 -60264.15890680
entropy T*S EENTRO = 0.00132339
eigenvalues EBANDS = -2583.99838660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46147634 eV
energy without entropy = -417.46279973 energy(sigma->0) = -417.46191747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.7754855E-01 (-0.3952086E-03)
number of electron 674.0000007 magnetization 0.3101992
augmentation part 200.2092956 magnetization 0.2904257
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.136911 electrons x Angstroem
Tr[quadrupol] -14400.468753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 3.667108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24567E-01 rms(broyden)= 0.24567E-01
rms(prec ) = 0.27692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
22.5106 7.5555 2.3606 2.3606 2.5316 2.5316 2.1627 1.7804 1.7804 1.2460
1.2460 1.0192 1.0192 0.8647 0.8647 0.6526 0.6526 0.6405 0.6405 0.6081
0.5424 0.5424 0.3917 0.3917 0.4235 0.1240 0.3518 0.3518 0.3095 0.3095
0.2990 0.2723 0.2546 0.2457 0.2445 0.2372 0.2372 0.1899 0.1960 0.1713
0.1713 0.1671 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.31876175
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399948.46802232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95059936
PAW double counting = 61885.22100515 -60264.27605545
entropy T*S EENTRO = 0.00138902
eigenvalues EBANDS = -2590.24538017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53902488 eV
energy without entropy = -417.54041391 energy(sigma->0) = -417.53948789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.6676869E-01 (-0.4789055E-03)
number of electron 674.0000007 magnetization 0.1659279
augmentation part 200.2044352 magnetization 0.1424732
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.161004 electrons x Angstroem
Tr[quadrupol] -14400.204634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000758 eV
added-field ion interaction 11.037725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24040E-01 rms(broyden)= 0.24039E-01
rms(prec ) = 0.27566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
22.7247 8.2785 2.6910 2.6910 2.3597 2.3597 2.0938 2.0938 1.8030 1.2493
1.2493 1.0382 1.0382 0.8639 0.8639 0.6526 0.6526 0.6874 0.6874 0.5466
0.5466 0.5685 0.5685 0.3917 0.3917 0.3932 0.1240 0.3498 0.3370 0.3051
0.3051 0.2924 0.2678 0.2543 0.2464 0.2438 0.2373 0.2373 0.1899 0.1960
0.1713 0.1713 0.1671 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.68916875
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399940.65744243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89744175
PAW double counting = 61887.50990191 -60266.54096901
entropy T*S EENTRO = 0.00119917
eigenvalues EBANDS = -2605.46377150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60579358 eV
energy without entropy = -417.60699274 energy(sigma->0) = -417.60619330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.3679143E-01 (-0.1691962E-03)
number of electron 674.0000007 magnetization 0.0372690
augmentation part 200.2009632 magnetization 0.0373434
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.155275 electrons x Angstroem
Tr[quadrupol] -14399.924570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction 7.865276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19049E-01 rms(broyden)= 0.19048E-01
rms(prec ) = 0.20625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
23.0206 7.8336 2.8257 2.2271 2.2271 1.9612 1.9612 1.8899 1.2124 1.2124
0.8985 0.8985 0.8405 0.8405 0.6480 0.6480 0.5590 0.5590 0.5065 0.5065
0.4161 0.3718 0.3718 0.1362 0.3173 0.3032 0.3032 0.2961 0.1655 0.1672
0.1714 0.1714 0.1932 0.1971 0.2768 0.2520 0.2367 0.2380 0.2460 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51677276
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399938.58119202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86648334
PAW double counting = 61886.38031157 -60265.39913004
entropy T*S EENTRO = 0.00125576
eigenvalues EBANDS = -2604.38576416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64258501 eV
energy without entropy = -417.64384077 energy(sigma->0) = -417.64300359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.1041852E-01 (-0.1223592E-03)
number of electron 674.0000007 magnetization 0.1010915
augmentation part 200.1912003 magnetization 0.1277182
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.120280 electrons x Angstroem
Tr[quadrupol] -14400.103921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction 5.016031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11734E-01
rms(prec ) = 0.13851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
22.8364 8.8622 2.7863 2.2398 2.2398 2.1351 2.1351 1.6179 1.2254 1.2254
0.9104 0.9104 0.8877 0.8877 0.6598 0.6598 0.5606 0.5606 0.5470 0.5033
0.5033 0.3990 0.1413 0.3707 0.3540 0.1656 0.1671 0.1712 0.1712 0.1933
0.1973 0.3112 0.2999 0.2999 0.2957 0.2721 0.2526 0.2367 0.2382 0.2472
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66781045
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399945.96529733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88148944
PAW double counting = 61877.86846036 -60256.81338776
entropy T*S EENTRO = 0.00129907
eigenvalues EBANDS = -2594.25205553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65300352 eV
energy without entropy = -417.65430259 energy(sigma->0) = -417.65343655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.3131286E-01 (-0.6085732E-04)
number of electron 674.0000007 magnetization 0.0864128
augmentation part 200.1883828 magnetization 0.0941357
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.118076 electrons x Angstroem
Tr[quadrupol] -14399.948844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction 4.571810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12639E-01 rms(broyden)= 0.12638E-01
rms(prec ) = 0.16710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
22.8565 9.4784 2.7885 2.2348 2.2348 2.3036 2.3036 1.4477 1.4477 1.2530
1.2530 0.8834 0.8834 0.8008 0.8008 0.6357 0.6357 0.5603 0.5603 0.5330
0.5330 0.4241 0.4119 0.3740 0.1445 0.3486 0.1712 0.1712 0.1658 0.1671
0.1936 0.1976 0.3005 0.3005 0.3089 0.2939 0.2737 0.2368 0.2383 0.2466
0.2466 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22360449
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399943.95658454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85172812
PAW double counting = 61878.76127065 -60257.70191026
entropy T*S EENTRO = 0.00136195
eigenvalues EBANDS = -2595.82246457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68431638 eV
energy without entropy = -417.68567833 energy(sigma->0) = -417.68477036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11359
total energy-change (2. order) :-0.4818760E-01 (-0.7175981E-04)
number of electron 674.0000007 magnetization -0.0537249
augmentation part 200.1862582 magnetization -0.0531039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.107320 electrons x Angstroem
Tr[quadrupol] -14399.919569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction 4.155321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11972E-01 rms(broyden)= 0.11972E-01
rms(prec ) = 0.15885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
23.0413 9.9752 2.8630 2.2251 2.2251 2.4923 2.4923 1.7021 1.7021 1.2221
1.2221 0.8933 0.8933 0.8175 0.8175 0.6506 0.6506 0.6200 0.5571 0.5571
0.4989 0.4989 0.4205 0.1428 0.3748 0.3668 0.1654 0.1671 0.1708 0.1708
0.1934 0.1973 0.3360 0.2992 0.2992 0.3028 0.2905 0.2732 0.2363 0.2385
0.2467 0.2467 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80718683
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399944.12621830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80697713
PAW double counting = 61877.49690668 -60256.43169398
entropy T*S EENTRO = 0.00138575
eigenvalues EBANDS = -2595.24572586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73250398 eV
energy without entropy = -417.73388972 energy(sigma->0) = -417.73296589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.3895024E-01 (-0.3952533E-04)
number of electron 674.0000007 magnetization -0.0510796
augmentation part 200.1867276 magnetization -0.0305891
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.092537 electrons x Angstroem
Tr[quadrupol] -14400.008628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 3.859031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10356E-01 rms(broyden)= 0.10356E-01
rms(prec ) = 0.13716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
22.9444 10.6439 2.2410 2.2410 2.9028 2.6036 2.6036 1.7470 1.7470 1.2788
1.2788 0.8905 0.8905 0.9190 0.9190 0.6869 0.6869 0.5486 0.5486 0.5864
0.5864 0.5070 0.5070 0.4042 0.3642 0.3642 0.1473 0.1702 0.1702 0.1665
0.1658 0.1939 0.1980 0.3184 0.2989 0.2989 0.3012 0.2825 0.2723 0.2362
0.2379 0.2465 0.2465 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51098298
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399946.06024972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76941548
PAW double counting = 61874.97395708 -60253.91140998
entropy T*S EENTRO = 0.00143821
eigenvalues EBANDS = -2593.01426605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77145422 eV
energy without entropy = -417.77289242 energy(sigma->0) = -417.77193362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.1884145E-01 (-0.1859587E-04)
number of electron 674.0000007 magnetization 0.0096530
augmentation part 200.1872849 magnetization 0.0273350
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.087680 electrons x Angstroem
Tr[quadrupol] -14400.175733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 6.534143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78522E-02 rms(broyden)= 0.78520E-02
rms(prec ) = 0.10119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
19.9803 7.8579 2.2910 2.2910 2.2779 2.2779 2.2389 1.7088 1.1886 1.1886
0.8930 0.8930 0.8714 0.8714 0.6974 0.6309 0.6309 0.5477 0.5477 0.4915
0.4104 0.4104 0.1237 0.3806 0.3399 0.1682 0.1682 0.1676 0.1710 0.3105
0.3000 0.3000 0.1965 0.2170 0.2823 0.2724 0.2363 0.2463 0.2463 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18612076
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399947.25928321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75188139
PAW double counting = 61875.24809338 -60254.19770540
entropy T*S EENTRO = 0.00140222
eigenvalues EBANDS = -2594.47948259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79029567 eV
energy without entropy = -417.79169789 energy(sigma->0) = -417.79076308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.1885126E-02 (-0.1113781E-04)
number of electron 674.0000007 magnetization 0.0372151
augmentation part 200.1876285 magnetization 0.0421049
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.080920 electrons x Angstroem
Tr[quadrupol] -14400.173689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 5.064632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80921E-02 rms(broyden)= 0.80918E-02
rms(prec ) = 0.11764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
19.9721 8.6824 2.3029 2.3029 2.4707 2.4707 2.2941 1.7725 1.1927 1.1927
0.8926 0.8926 0.8517 0.8517 0.8540 0.6689 0.6308 0.5510 0.5510 0.5286
0.4275 0.4101 0.4101 0.1228 0.3665 0.3299 0.1711 0.1687 0.1687 0.1674
0.3032 0.3032 0.2957 0.1965 0.2151 0.2767 0.2598 0.2366 0.2446 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71664316
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399948.57661533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75161805
PAW double counting = 61876.40352100 -60255.36601311
entropy T*S EENTRO = 0.00136771
eigenvalues EBANDS = -2591.68138007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79218080 eV
energy without entropy = -417.79354851 energy(sigma->0) = -417.79263670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9918
total energy-change (2. order) :-0.9562185E-02 (-0.1353913E-04)
number of electron 674.0000007 magnetization 0.0393630
augmentation part 200.1870207 magnetization 0.0367916
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.071964 electrons x Angstroem
Tr[quadrupol] -14400.237789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 4.289389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46285E-02 rms(broyden)= 0.46282E-02
rms(prec ) = 0.60575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
19.9998 9.5123 2.3441 2.3441 2.4927 2.4927 2.4612 1.7662 1.1908 1.1908
0.9026 0.9026 0.9764 0.9764 0.8379 0.6593 0.6314 0.6314 0.5663 0.5663
0.4330 0.4112 0.4112 0.1187 0.3884 0.3502 0.1672 0.1672 0.1709 0.1709
0.1966 0.2141 0.3164 0.3031 0.3031 0.2910 0.2760 0.2367 0.2496 0.2468
0.2465 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94143964
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399950.42468645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74560833
PAW double counting = 61876.25175247 -60255.21519845
entropy T*S EENTRO = 0.00138925
eigenvalues EBANDS = -2589.06072556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80174298 eV
energy without entropy = -417.80313223 energy(sigma->0) = -417.80220606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8937
total energy-change (2. order) :-0.3602169E-02 (-0.6726376E-05)
number of electron 674.0000007 magnetization 0.0186351
augmentation part 200.1865770 magnetization 0.0123000
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.068493 electrons x Angstroem
Tr[quadrupol] -14400.306552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 4.491221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39846E-02 rms(broyden)= 0.39841E-02
rms(prec ) = 0.46812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
20.0829 9.9918 2.3984 2.3984 2.5069 2.5106 2.5106 1.8277 1.1704 1.1704
1.1717 0.8629 0.8629 0.8665 0.8665 0.8009 0.7144 0.5776 0.5297 0.5297
0.5322 0.0408 0.4181 0.4181 0.4030 0.3794 0.3379 0.1666 0.1666 0.1709
0.1709 0.1963 0.2059 0.3177 0.3031 0.3031 0.2870 0.2732 0.2367 0.2498
0.2435 0.2435 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14328633
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399951.50782995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74413914
PAW double counting = 61875.92315618 -60254.88371639
entropy T*S EENTRO = 0.00141740
eigenvalues EBANDS = -2588.18447565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80534515 eV
energy without entropy = -417.80676255 energy(sigma->0) = -417.80581762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7264
total energy-change (2. order) :-0.9333935E-03 (-0.2113363E-05)
number of electron 674.0000007 magnetization 0.0133919
augmentation part 200.1863793 magnetization 0.0092304
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.067134 electrons x Angstroem
Tr[quadrupol] -14400.333188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 4.802745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22171E-02 rms(broyden)= 0.22169E-02
rms(prec ) = 0.25023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
20.1531 10.3728 2.3706 2.3706 2.5701 2.5127 2.5127 1.8682 1.3754 1.1933
1.1933 0.8670 0.8670 0.8825 0.8825 0.8534 0.6781 0.5279 0.5279 0.5598
0.5396 0.5396 0.0826 0.4590 0.4372 0.3990 0.3742 0.1664 0.1664 0.1703
0.1703 0.1963 0.2067 0.3378 0.3164 0.3023 0.3023 0.2868 0.2713 0.2367
0.2443 0.2443 0.2482 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.45481530
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399951.75930357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74384642
PAW double counting = 61875.79958533 -60254.75866790
entropy T*S EENTRO = 0.00141367
eigenvalues EBANDS = -2588.24664557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80627854 eV
energy without entropy = -417.80769222 energy(sigma->0) = -417.80674977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7220
total energy-change (2. order) :-0.7591823E-03 (-0.2099541E-05)
number of electron 674.0000007 magnetization 0.0148499
augmentation part 200.1865111 magnetization 0.0115821
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.065554 electrons x Angstroem
Tr[quadrupol] -14400.372254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 5.276411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15329E-02 rms(broyden)= 0.15325E-02
rms(prec ) = 0.17776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
14.0788 10.4388 2.9943 2.1474 2.1474 2.3479 1.8375 1.8375 1.7328 0.9575
0.9575 0.7964 0.7964 0.7545 0.7545 0.7127 0.6150 0.5465 0.5465 0.4781
0.0737 0.3996 0.4002 0.3738 0.3485 0.1664 0.1664 0.1702 0.1702 0.2027
0.3225 0.3065 0.2999 0.2805 0.2700 0.2345 0.2496 0.2371 0.2460 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92848785
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399952.04359899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74354240
PAW double counting = 61875.81846403 -60254.77755792
entropy T*S EENTRO = 0.00141324
eigenvalues EBANDS = -2588.43646611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80703773 eV
energy without entropy = -417.80845096 energy(sigma->0) = -417.80750881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7311
total energy-change (2. order) :-0.7726004E-03 (-0.2245547E-05)
number of electron 674.0000007 magnetization 0.0050608
augmentation part 200.1868391 magnetization 0.0023082
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.062656 electrons x Angstroem
Tr[quadrupol] -14400.309938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 3.360677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10315E-02 rms(broyden)= 0.10311E-02
rms(prec ) = 0.11435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
14.3667 10.4196 3.4628 2.1901 2.1901 2.2661 2.0229 1.7936 1.7936 0.9941
0.9941 0.8196 0.8196 0.7610 0.7610 0.7396 0.5722 0.5722 0.5422 0.5422
0.0738 0.4607 0.4002 0.3785 0.3785 0.1702 0.1702 0.1663 0.1663 0.3377
0.2034 0.3122 0.3051 0.2946 0.2787 0.2702 0.2337 0.2372 0.2498 0.2460
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01276462
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399952.57648886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74322909
PAW double counting = 61875.80706542 -60254.76692257
entropy T*S EENTRO = 0.00141134
eigenvalues EBANDS = -2585.98754716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80781033 eV
energy without entropy = -417.80922167 energy(sigma->0) = -417.80828077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6340
total energy-change (2. order) :-0.3167692E-03 (-0.6478623E-06)
number of electron 674.0000007 magnetization -0.0038816
augmentation part 200.1870027 magnetization -0.0044573
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.061482 electrons x Angstroem
Tr[quadrupol] -14400.292389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 2.563972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67004E-03 rms(broyden)= 0.66949E-03
rms(prec ) = 0.77036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
14.6747 10.3528 3.7680 2.1959 2.1959 2.2417 2.2417 1.7964 1.7964 0.8224
0.8224 0.9962 0.9962 0.8379 0.7849 0.7351 0.7351 0.6085 0.5403 0.5403
0.4836 0.0752 0.4140 0.4005 0.3698 0.3668 0.1663 0.1663 0.1701 0.1701
0.2035 0.3262 0.3036 0.3036 0.2303 0.2369 0.2497 0.2460 0.2432 0.2647
0.2717 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21606359
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399952.96943992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74315959
PAW double counting = 61875.70593601 -60254.66611978
entropy T*S EENTRO = 0.00142295
eigenvalues EBANDS = -2584.79782732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80812710 eV
energy without entropy = -417.80955005 energy(sigma->0) = -417.80860141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5116
total energy-change (2. order) :-0.2659999E-03 (-0.4039584E-06)
number of electron 674.0000007 magnetization -0.0065629
augmentation part 200.1870262 magnetization -0.0053701
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060718 electrons x Angstroem
Tr[quadrupol] -14400.298587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 2.350957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58122E-03 rms(broyden)= 0.58060E-03
rms(prec ) = 0.74619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
14.5976 10.3465 3.9851 2.2218 2.2218 2.3427 2.3427 1.8019 1.8019 1.1245
1.0075 1.0075 0.8256 0.8256 0.7609 0.7609 0.7427 0.5978 0.5354 0.5354
0.0709 0.4892 0.4834 0.4049 0.3967 0.3666 0.3666 0.1701 0.1701 0.1664
0.1664 0.2021 0.3254 0.3030 0.3030 0.2797 0.2294 0.2711 0.2599 0.2369
0.2496 0.2459 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00305196
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.28304056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74326499
PAW double counting = 61875.67289217 -60254.63317322
entropy T*S EENTRO = 0.00141407
eigenvalues EBANDS = -2584.27148028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80839310 eV
energy without entropy = -417.80980716 energy(sigma->0) = -417.80886445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.2088645E-03 (-0.2917727E-06)
number of electron 674.0000007 magnetization -0.0028940
augmentation part 200.1869662 magnetization -0.0013034
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060257 electrons x Angstroem
Tr[quadrupol] -14400.304761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 2.333112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48200E-03 rms(broyden)= 0.48127E-03
rms(prec ) = 0.51743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
14.6973 10.3361 4.2657 2.2247 2.2247 2.4467 2.4467 1.8188 1.8188 1.3236
1.0097 1.0097 0.8262 0.8262 0.7811 0.7811 0.7374 0.6576 0.6112 0.5452
0.5452 0.0687 0.4839 0.4066 0.3984 0.3685 0.3685 0.1664 0.1664 0.1706
0.1695 0.2001 0.3262 0.3054 0.3054 0.2998 0.2803 0.2711 0.2300 0.2594
0.2369 0.2497 0.2460 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98520839
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.43282581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74341638
PAW double counting = 61875.62190261 -60254.58149126
entropy T*S EENTRO = 0.00141815
eigenvalues EBANDS = -2584.10490822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80860196 eV
energy without entropy = -417.81002011 energy(sigma->0) = -417.80907468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4250
total energy-change (2. order) :-0.1548230E-03 (-0.2240072E-06)
number of electron 674.0000007 magnetization 0.0000171
augmentation part 200.1869440 magnetization 0.0006533
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.059751 electrons x Angstroem
Tr[quadrupol] -14400.320092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 2.491772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48922E-03 rms(broyden)= 0.48851E-03
rms(prec ) = 0.65878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
10.6155 9.1159 4.4469 2.3261 2.3261 1.9718 1.5685 1.2220 1.2220 1.3787
1.0862 0.6131 0.6131 0.8835 0.7496 0.7496 0.7634 0.7634 0.5634 0.4858
0.4858 0.0684 0.4089 0.3893 0.3609 0.1907 0.1708 0.1661 0.1661 0.3251
0.3123 0.3003 0.2297 0.2804 0.2732 0.2712 0.2516 0.2390 0.2464 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14386961
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.59127119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74367963
PAW double counting = 61875.61713859 -60254.57641079
entropy T*S EENTRO = 0.00141423
eigenvalues EBANDS = -2584.10585464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80875678 eV
energy without entropy = -417.81017101 energy(sigma->0) = -417.80922819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.7332316E-04 (-0.1096114E-06)
number of electron 674.0000007 magnetization 0.0025000
augmentation part 200.1869001 magnetization 0.0025793
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.059312 electrons x Angstroem
Tr[quadrupol] -14400.336214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.650438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42142E-03 rms(broyden)= 0.42061E-03
rms(prec ) = 0.59039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
10.6228 9.1224 4.5972 2.3957 2.3957 1.9579 1.7413 1.2441 1.2441 1.3890
1.0649 1.0135 0.6143 0.6143 0.8309 0.7567 0.7567 0.6482 0.6482 0.0674
0.4969 0.4969 0.4189 0.4055 0.1704 0.1662 0.1662 0.1885 0.3737 0.3567
0.3247 0.3119 0.2967 0.2301 0.2805 0.2734 0.2713 0.2530 0.2392 0.2471
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30253728
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.75091651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74396219
PAW double counting = 61875.61129398 -60254.57045895
entropy T*S EENTRO = 0.00141560
eigenvalues EBANDS = -2584.10534148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80883011 eV
energy without entropy = -417.81024571 energy(sigma->0) = -417.80930197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3274
total energy-change (2. order) :-0.3561145E-04 (-0.6934904E-07)
number of electron 674.0000007 magnetization 0.0004206
augmentation part 200.1868739 magnetization -0.0000592
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.059069 electrons x Angstroem
Tr[quadrupol] -14400.349996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 2.815827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26032E-03 rms(broyden)= 0.25901E-03
rms(prec ) = 0.34375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
10.8622 8.7642 4.9023 2.4896 2.4896 1.9587 1.9587 1.2633 1.2633 1.3739
1.2325 1.0297 0.6221 0.6221 0.7883 0.7883 0.7845 0.7242 0.7242 0.5290
0.4877 0.4877 0.0723 0.4099 0.3908 0.3591 0.1704 0.1663 0.1663 0.1875
0.3250 0.3121 0.2991 0.2904 0.2301 0.2388 0.2451 0.2451 0.2526 0.2627
0.2759 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46792703
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.85866450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74417397
PAW double counting = 61875.62718284 -60254.58637836
entropy T*S EENTRO = 0.00141655
eigenvalues EBANDS = -2584.16320102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80886572 eV
energy without entropy = -417.81028226 energy(sigma->0) = -417.80933790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3253
total energy-change (2. order) :-0.3608191E-04 (-0.5442327E-07)
number of electron 674.0000007 magnetization 0.0000017
augmentation part 200.1869017 magnetization -0.0000909
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.058787 electrons x Angstroem
Tr[quadrupol] -14400.371697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 3.153157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23510E-03 rms(broyden)= 0.23365E-03
rms(prec ) = 0.33716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
10.7448 9.3690 5.0259 2.5473 2.5473 2.0055 2.0055 1.2650 1.2650 1.4112
1.2813 1.0354 0.6435 0.6435 0.8005 0.8005 0.7440 0.7440 0.6981 0.5462
0.5233 0.4795 0.4795 0.0734 0.4106 0.3878 0.3544 0.1702 0.1663 0.1663
0.1849 0.3250 0.3129 0.2988 0.2906 0.2286 0.2286 0.2759 0.2712 0.2400
0.2441 0.2528 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80525863
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.93498335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74416430
PAW double counting = 61875.60868364 -60254.56803999
entropy T*S EENTRO = 0.00141510
eigenvalues EBANDS = -2584.42407791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80890180 eV
energy without entropy = -417.81031690 energy(sigma->0) = -417.80937350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2812
total energy-change (2. order) :-0.8422619E-05 (-0.2614908E-07)
number of electron 674.0000007 magnetization 0.0000017
augmentation part 200.1869017 magnetization -0.0000909
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.058641 electrons x Angstroem
Tr[quadrupol] -14400.383411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 3.320325 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97242703
Ewald energy TEWEN = 350086.00804447
-Hartree energ DENC = -399953.99367549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74421084
PAW double counting = 61875.60814870 -60254.56765512
entropy T*S EENTRO = 0.00141734
eigenvalues EBANDS = -2584.53246131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80891022 eV
energy without entropy = -417.81032756 energy(sigma->0) = -417.80938267
--------------------------------------------------------------------------------------------------------
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 -73.9363 2 -73.9325 3 -73.9388 4 -73.9278 5 -73.9382
6 -73.9146 7 -73.9329 8 -73.9377 9 -73.9129 10 -73.9302
11 -73.9289 12 -73.9296 13 -73.9158 14 -73.9247 15 -73.9320
16 -73.9208 17 -74.4430 18 -74.4397 19 -74.4479 20 -74.4335
21 -74.4392 22 -74.4366 23 -74.4392 24 -74.4165 25 -74.4463
26 -74.4512 27 -74.4330 28 -74.4187 29 -74.4582 30 -74.4470
31 -74.4136 32 -74.4522 33 -74.4300 34 -74.4105 35 -74.4481
36 -74.4262 37 -74.4180 38 -74.4267 39 -74.4272 40 -74.4206
41 -74.4299 42 -74.4402 43 -74.4397 44 -74.4284 45 -74.4282
46 -74.4326 47 -74.4306 48 -74.4188 49 -74.0006 50 -73.8906
51 -74.1698 52 -73.9014 53 -73.9134 54 -73.9284 55 -73.9084
56 -73.9387 57 -73.8950 58 -73.9056 59 -73.9217 60 -73.9325
61 -73.9387 62 -73.9199 63 -73.9461 64 -73.9352 65 -41.0782
66 -40.9238 67 -40.0266 68 -40.5977 69 -77.6454 70 -77.1062
71 -76.2240 72 -76.1922 73 -94.4826
E-fermi : -0.2647 XC(G=0): -5.1723 alpha+bet : -5.3789
Fermi energy: -0.2647307788
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1065 1.00000
2 -22.1948 1.00000
3 -21.4974 1.00000
4 -20.6509 1.00000
5 -10.2286 1.00000
6 -9.8706 1.00000
7 -9.7985 1.00000
8 -9.4421 1.00000
9 -8.5186 1.00000
10 -8.0390 1.00000
11 -8.0348 1.00000
12 -8.0312 1.00000
13 -8.0289 1.00000
14 -8.0241 1.00000
15 -8.0223 1.00000
16 -7.4319 1.00000
17 -7.3592 1.00000
18 -7.3172 1.00000
19 -7.1046 1.00000
20 -7.0989 1.00000
21 -7.0968 1.00000
22 -6.9788 1.00000
23 -6.9581 1.00000
24 -6.9555 1.00000
25 -6.9539 1.00000
26 -6.9473 1.00000
27 -6.9447 1.00000
28 -6.9431 1.00000
29 -6.9403 1.00000
30 -6.9397 1.00000
31 -6.6100 1.00000
32 -6.4954 1.00000
33 -6.4923 1.00000
34 -6.4811 1.00000
35 -6.3034 1.00000
36 -6.2700 1.00000
37 -6.2086 1.00000
38 -6.1998 1.00000
39 -6.1978 1.00000
40 -6.1935 1.00000
41 -6.1920 1.00000
42 -6.1893 1.00000
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51 -6.1738 1.00000
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55 -6.0395 1.00000
56 -6.0384 1.00000
57 -6.0279 1.00000
58 -6.0242 1.00000
59 -6.0222 1.00000
60 -6.0179 1.00000
61 -5.8907 1.00000
62 -5.8412 1.00000
63 -5.8363 1.00000
64 -5.8351 1.00000
65 -5.8288 1.00000
66 -5.8255 1.00000
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68 -5.7097 1.00000
69 -5.7056 1.00000
70 -5.7046 1.00000
71 -5.7011 1.00000
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74 -5.3633 1.00000
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78 -5.3528 1.00000
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80 -5.2851 1.00000
81 -5.2706 1.00000
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84 -5.1994 1.00000
85 -5.1979 1.00000
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91 -5.1586 1.00000
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107 -4.6853 1.00000
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130 -4.1718 1.00000
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135 -4.1007 1.00000
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138 -4.0884 1.00000
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206 -3.0355 1.00000
207 -3.0139 1.00000
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219 -2.5642 1.00000
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221 -2.5603 1.00000
222 -2.5553 1.00000
223 -2.5519 1.00000
224 -2.5001 1.00000
225 -2.4976 1.00000
226 -2.4972 1.00000
227 -2.4930 1.00000
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229 -2.4888 1.00000
230 -2.4528 1.00000
231 -2.4502 1.00000
232 -2.4454 1.00000
233 -2.3835 1.00000
234 -2.3760 1.00000
235 -2.3537 1.00000
236 -2.3021 1.00000
237 -2.2989 1.00000
238 -2.2957 1.00000
239 -2.2904 1.00000
240 -2.2887 1.00000
241 -2.2775 1.00000
242 -2.2347 1.00000
243 -2.2065 1.00000
244 -2.2017 1.00000
245 -2.2009 1.00000
246 -2.1961 1.00000
247 -2.1131 1.00000
248 -2.0670 1.00000
249 -1.9296 1.00000
250 -1.9209 1.00000
251 -1.9186 1.00000
252 -1.9000 1.00000
253 -1.8986 1.00000
254 -1.8962 1.00000
255 -1.8507 1.00000
256 -1.8419 1.00000
257 -1.8402 1.00000
258 -1.8253 1.00000
259 -1.8184 1.00000
260 -1.8152 1.00000
261 -1.8124 1.00000
262 -1.8082 1.00000
263 -1.7818 1.00000
264 -1.7809 1.00000
265 -1.7781 1.00000
266 -1.7764 1.00000
267 -1.7740 1.00000
268 -1.7657 1.00000
269 -1.6261 1.00000
270 -1.6195 1.00000
271 -1.6173 1.00000
272 -1.6020 1.00000
273 -1.5923 1.00000
274 -1.5886 1.00000
275 -1.5542 1.00000
276 -1.5486 1.00000
277 -1.5362 1.00000
278 -1.5312 1.00000
279 -1.5211 1.00000
280 -1.5030 1.00000
281 -1.4880 1.00000
282 -1.4805 1.00000
283 -1.4778 1.00000
284 -1.4736 1.00000
285 -1.4657 1.00000
286 -1.4586 1.00000
287 -1.4537 1.00000
288 -1.3426 1.00000
289 -1.3376 1.00000
290 -1.3279 1.00000
291 -1.3226 1.00000
292 -1.3195 1.00000
293 -1.3170 1.00000
294 -1.3021 1.00000
295 -1.2219 1.00000
296 -1.2166 1.00000
297 -1.2078 1.00000
298 -1.0348 1.00000
299 -1.0312 1.00000
300 -0.9993 1.00000
301 -0.8287 1.00000
302 -0.8196 1.00000
303 -0.8036 1.00000
304 -0.7981 1.00000
305 -0.7941 1.00000
306 -0.7914 1.00000
307 -0.7442 1.00000
308 -0.7419 1.00000
309 -0.7073 1.00000
310 -0.6097 1.00000
311 -0.6033 1.00000
312 -0.6018 1.00000
313 -0.5927 1.00000
314 -0.5872 1.00000
315 -0.5323 1.00000
316 -0.4935 1.00000
317 -0.4836 1.00000
318 -0.4311 1.00001
319 -0.4022 1.00035
320 -0.4000 1.00044
321 -0.3938 1.00080
322 -0.2931 0.90484
323 -0.2891 0.86300
324 -0.2438 0.17747
325 -0.2395 0.12724
326 -0.2297 0.03980
327 -0.2250 0.01159
328 -0.2225 -0.00069
329 -0.2191 -0.01353
330 -0.2178 -0.01746
331 -0.2164 -0.02130
332 -0.2140 -0.02653
333 -0.2131 -0.02817
334 -0.2086 -0.03358
335 -0.1928 -0.03032
336 -0.1658 -0.00857
337 -0.1639 -0.00755
338 -0.1624 -0.00686
339 -0.0238 -0.00000
340 -0.0096 -0.00000
341 -0.0065 -0.00000
342 -0.0005 -0.00000
343 0.0114 -0.00000
344 0.0142 -0.00000
345 0.0150 -0.00000
346 0.0180 -0.00000
347 0.0330 -0.00000
348 0.0338 -0.00000
349 0.0352 -0.00000
350 0.0406 -0.00000
351 0.0426 -0.00000
352 0.0448 -0.00000
353 0.1601 -0.00000
354 0.3052 -0.00000
355 0.3102 -0.00000
356 0.3164 -0.00000
357 0.3364 -0.00000
358 0.3375 -0.00000
359 0.3419 -0.00000
360 0.4314 -0.00000
361 0.6773 -0.00000
362 0.6830 -0.00000
363 0.7233 -0.00000
364 1.6054 0.00000
365 1.7955 0.00000
366 1.7971 0.00000
367 1.7997 0.00000
368 1.8017 0.00000
369 1.8022 0.00000
370 1.8032 0.00000
371 2.0665 0.00000
372 2.0795 0.00000
373 2.1040 0.00000
374 2.1102 0.00000
375 2.1207 0.00000
376 2.1284 0.00000
377 2.1346 0.00000
378 2.1433 0.00000
379 2.2784 0.00000
380 2.3181 0.00000
381 2.3207 0.00000
382 2.3312 0.00000
383 2.3350 0.00000
384 2.3455 0.00000
385 2.3737 0.00000
386 2.4659 0.00000
387 2.4714 0.00000
388 2.4968 0.00000
389 2.8087 0.00000
390 2.8140 0.00000
391 2.8211 0.00000
392 3.4095 0.00000
393 3.4349 0.00000
394 3.4433 0.00000
395 3.4491 0.00000
396 3.4749 0.00000
397 3.5383 0.00000
398 4.1912 0.00000
399 4.2690 0.00000
400 4.3241 0.00000
401 4.4184 0.00000
402 4.4335 0.00000
403 4.5269 0.00000
404 4.7513 0.00000
405 5.1392 0.00000
406 5.2224 0.00000
407 5.2400 0.00000
408 5.2742 0.00000
409 5.2913 0.00000
410 5.3171 0.00000
411 5.3658 0.00000
412 5.4039 0.00000
413 5.5449 0.00000
414 5.5477 0.00000
415 5.6664 0.00000
416 5.7529 0.00000
417 5.7966 0.00000
418 5.8282 0.00000
419 5.8592 0.00000
420 5.9583 0.00000
421 5.9652 0.00000
422 6.0235 0.00000
423 6.1305 0.00000
424 6.2370 0.00000
425 6.3108 0.00000
426 6.3338 0.00000
427 6.3750 0.00000
428 6.3845 0.00000
429 6.4477 0.00000
430 6.5536 0.00000
431 6.7063 0.00000
432 6.8109 0.00000
433 6.8252 0.00000
434 6.8674 0.00000
435 6.8848 0.00000
436 7.0266 0.00000
437 7.0423 0.00000
438 7.0916 0.00000
439 7.1094 0.00000
440 7.1341 0.00000
441 7.1631 0.00000
442 7.1929 0.00000
443 7.2053 0.00000
444 7.2900 0.00000
445 7.3589 0.00000
446 7.4021 0.00000
447 7.4142 0.00000
448 7.4888 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1064 1.00000
2 -22.1946 1.00000
3 -21.4973 1.00000
4 -20.6509 1.00000
5 -10.2284 1.00000
6 -9.7989 1.00000
7 -9.6267 1.00000
8 -9.4418 1.00000
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10 -8.3377 1.00000
11 -8.3351 1.00000
12 -8.2788 1.00000
13 -7.6469 1.00000
14 -7.4510 1.00000
15 -7.4452 1.00000
16 -7.3609 1.00000
17 -7.3129 1.00000
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25 -6.8730 1.00000
26 -6.7724 1.00000
27 -6.7692 1.00000
28 -6.7435 1.00000
29 -6.7079 1.00000
30 -6.7040 1.00000
31 -6.6506 1.00000
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33 -6.5751 1.00000
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35 -6.4884 1.00000
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50 -6.1272 1.00000
51 -6.0592 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64893
E6 (eV) : -19.8965
E8 (eV) : -17.7525
% 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 385754.33638384977.17027************ -257.55209 227.35620 156.63814
Hartree395910.74638395294.63053************ -122.21884 163.45861 178.52561
E(xc) -2990.75794 -2991.35587 -3010.52286 -0.54157 0.23482 -0.18195
Local ************************799709.37207 353.53418 -385.69513 -342.03780
n-local 308.59157 308.10607 244.01734 -0.45164 -0.01962 -0.59953
augment 3336.19276 3336.59992 3450.97135 1.13842 -0.62287 0.28502
Kinetic 9850.91473 9856.33556 10177.83396 26.35703 -5.25603 7.84515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62396 -39.55847 -26.57473 0.00447 -0.01625 -0.03567
-------------------------------------------------------------------------------------
Total -65.27021 -65.93837 1.75132 0.26995 -0.56027 0.43897
in kB -33.81369 -34.15983 0.90728 0.13985 -0.29025 0.22741
external pressure = -22.36 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
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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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-.106E+01 -.117E+01 -.786E+03 0.108E+01 0.118E+01 0.785E+03 -.175E-01 0.240E-02 0.437E+00 0.146E-02 -.265E-02 -.684E-02
0.395E+01 0.105E+02 -.781E+03 -.396E+01 -.106E+02 0.781E+03 0.871E-02 0.200E-01 0.400E+00 0.178E-03 -.910E-03 -.669E-02
0.539E+01 -.546E+01 -.776E+03 -.535E+01 0.547E+01 0.775E+03 -.413E-01 -.400E-02 0.500E+00 -.122E-03 -.107E-02 -.630E-02
-.116E+02 -.775E+01 -.771E+03 0.116E+02 0.774E+01 0.771E+03 0.317E-02 0.189E-01 0.402E+00 0.146E-02 -.795E-03 -.777E-02
-.134E+02 0.996E+01 -.748E+03 0.134E+02 -.100E+02 0.748E+03 -.415E-02 0.886E-01 0.477E+00 0.204E-02 0.696E-03 -.720E-02
-.601E+01 -.127E+02 -.738E+03 0.601E+01 0.128E+02 0.738E+03 0.103E-02 -.284E-01 0.365E+00 0.758E-03 0.424E-03 -.745E-02
-.437E+01 0.414E+01 -.776E+03 0.441E+01 -.420E+01 0.776E+03 -.451E-01 0.592E-01 0.494E+00 -.810E-03 0.162E-02 -.736E-02
-.576E+01 -.947E+01 -.777E+03 0.575E+01 0.948E+01 0.776E+03 0.574E-02 -.325E-02 0.445E+00 0.277E-04 -.190E-02 -.722E-02
0.129E+01 0.110E+01 -.784E+03 -.131E+01 -.106E+01 0.783E+03 0.224E-01 -.384E-01 0.457E+00 -.212E-02 0.266E-03 -.687E-02
0.135E+01 -.142E+02 -.763E+03 -.141E+01 0.142E+02 0.763E+03 0.604E-01 -.438E-01 0.542E+00 -.137E-02 -.269E-03 -.676E-02
-.366E+01 0.459E+01 -.785E+03 0.367E+01 -.459E+01 0.785E+03 -.225E-02 0.713E-02 0.365E+00 -.493E-04 -.655E-04 -.647E-02
-.300E+02 0.251E+02 -.240E+04 0.303E+02 -.253E+02 0.240E+04 -.322E+00 0.179E+00 0.162E+01 0.963E-03 0.510E-03 -.294E-02
0.972E+01 0.758E+02 -.257E+04 -.961E+01 -.762E+02 0.257E+04 -.116E+00 0.359E+00 0.993E+00 0.107E-02 -.492E-03 -.183E-02
0.623E+02 0.333E+02 -.246E+04 -.626E+02 -.336E+02 0.246E+04 0.362E+00 0.280E+00 0.222E+01 -.749E-03 0.165E-02 -.221E-02
-.296E+02 0.568E+02 -.259E+04 0.296E+02 -.568E+02 0.259E+04 -.149E-01 0.720E-01 0.642E+00 0.101E-02 -.572E-03 -.299E-02
0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.843E+02 0.251E+04 -.143E+00 -.475E+00 0.848E+00 -.947E-03 0.709E-03 -.313E-02
0.500E+01 -.213E+02 -.263E+04 -.502E+01 0.213E+02 0.263E+04 0.194E-01 -.833E-02 0.901E+00 -.745E-03 -.514E-03 -.327E-02
0.439E+02 -.473E+02 -.258E+04 -.441E+02 0.475E+02 0.258E+04 0.147E+00 -.256E+00 0.721E+00 -.577E-03 0.682E-03 -.364E-02
0.248E+01 0.104E+02 -.263E+04 -.248E+01 -.105E+02 0.263E+04 0.281E-03 0.362E-01 0.945E+00 0.117E-02 -.140E-02 -.297E-02
0.286E+02 0.379E+02 -.262E+04 -.287E+02 -.382E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.106E-02 0.362E-03 -.186E-02
0.311E+02 0.869E+01 -.261E+04 -.314E+02 -.869E+01 0.260E+04 0.322E+00 0.371E-02 0.107E+01 -.923E-03 0.139E-02 -.346E-02
-.919E+01 0.182E+02 -.263E+04 0.918E+01 -.182E+02 0.263E+04 -.373E-02 0.799E-02 0.945E+00 -.102E-02 0.296E-03 -.311E-02
-.563E+02 0.115E+02 -.257E+04 0.565E+02 -.114E+02 0.257E+04 -.165E+00 0.461E-02 0.743E+00 0.752E-03 0.251E-03 -.384E-02
-.605E+01 -.878E+00 -.263E+04 0.606E+01 0.854E+00 0.263E+04 -.130E-01 0.295E-01 0.965E+00 0.768E-03 -.143E-02 -.222E-02
-.432E+02 -.612E+02 -.256E+04 0.433E+02 0.612E+02 0.256E+04 -.750E-01 -.145E-01 0.426E+00 0.597E-03 -.544E-03 -.324E-02
-.128E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.458E-01 -.310E-02 0.937E+00 -.120E-02 -.510E-03 -.252E-02
-.131E+02 -.230E+02 -.262E+04 0.131E+02 0.230E+02 0.262E+04 0.233E-01 0.218E-02 0.962E+00 0.933E-03 -.529E-03 -.388E-02
-.543E+02 0.833E+02 -.277E+03 0.590E+02 -.901E+02 0.275E+03 -.460E+01 0.667E+01 0.158E+01 0.559E-04 -.817E-04 0.143E-03
-.482E+02 -.727E+02 -.262E+03 0.522E+02 0.792E+02 0.259E+03 -.383E+01 -.630E+01 0.332E+01 0.373E-04 0.445E-04 0.929E-04
-.418E+02 0.465E+01 -.312E+03 0.494E+02 -.490E+01 0.314E+03 -.755E+01 0.217E+00 -.128E+01 -.357E-04 0.189E-04 0.173E-03
0.435E+02 -.852E+02 -.319E+03 -.463E+02 0.930E+02 0.320E+03 0.270E+01 -.778E+01 -.803E+00 -.109E-03 0.116E-03 0.171E-03
0.226E+01 0.321E+02 -.172E+04 -.370E+02 -.306E+02 0.174E+04 0.345E+02 -.159E+01 -.205E+02 0.169E-05 -.854E-04 0.840E-03
0.145E+03 0.522E+02 -.187E+04 -.169E+03 -.882E+02 0.187E+04 0.235E+02 0.358E+02 -.186E+00 -.527E-03 0.227E-03 0.122E-02
-.318E+03 0.338E+02 -.145E+04 0.368E+03 -.357E+02 0.144E+04 -.496E+02 0.209E+01 0.745E+01 0.494E-03 -.223E-03 0.209E-02
0.146E+03 -.243E+03 -.145E+04 -.171E+03 0.284E+03 0.146E+04 0.249E+02 -.411E+02 -.105E+02 -.235E-03 0.370E-03 0.221E-02
0.944E+02 0.190E+03 -.149E+04 -.986E+02 -.198E+03 0.149E+04 0.335E+01 0.804E+01 -.147E+01 0.323E-04 -.289E-03 0.206E-02
-----------------------------------------------------------------------------------------------
-.233E+02 0.363E+01 0.229E+02 -.583E-12 -.227E-12 0.155E-10 0.233E+02 -.363E+01 -.226E+02 -.268E-03 0.133E-04 -.273E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06393 6.39215 29.05000 -0.002344 0.002331 -0.094568
9.67887 8.79124 29.04809 0.000864 -0.003455 -0.090524
8.29384 6.39249 29.04916 0.001646 0.001574 -0.099956
6.90701 8.79301 29.04537 -0.000440 0.000791 -0.110012
12.45071 3.99090 0.00320 -0.004188 -0.002027 -0.088130
11.06478 1.59169 29.04951 -0.010704 -0.003238 -0.109196
9.67945 3.99061 29.04758 -0.001103 -0.002631 -0.109907
2.75013 1.59193 0.00459 -0.004376 -0.001252 -0.089727
15.22115 8.79323 29.04536 -0.000384 0.011076 -0.104157
13.83515 6.39164 29.05120 -0.001760 0.007707 -0.091349
12.45018 8.79171 29.04731 0.000275 0.001385 -0.106149
5.52053 6.39231 29.04828 0.002757 0.004729 -0.095120
8.29359 1.58969 29.04868 0.009506 -0.002771 -0.109593
6.90692 3.99020 29.04808 0.005972 -0.000585 -0.089437
5.52054 1.58993 0.00199 0.005432 -0.003837 -0.091846
4.13413 3.99032 0.00309 0.000360 0.000131 -0.104013
12.45069 7.18965 2.27992 -0.002782 -0.011039 0.088807
11.06665 4.79058 2.28074 0.006986 0.006711 0.080117
9.68010 7.19037 2.28192 0.001004 -0.001763 0.103274
13.83947 4.78904 2.29044 0.026331 -0.020260 0.146230
11.06456 9.59047 2.28072 -0.010782 -0.002019 0.086731
4.13731 2.39306 2.29465 -0.013473 0.025979 0.128739
8.29569 9.59246 2.27888 0.010845 0.001187 0.080277
12.45905 2.39390 2.29016 0.040841 0.021270 0.115245
8.29417 4.78963 2.27466 0.007580 0.012740 0.073054
6.90826 7.19211 2.27435 0.009523 0.002212 0.078645
5.52110 4.78976 2.28040 -0.030424 -0.013416 0.123015
15.22213 7.18924 2.27577 0.001565 -0.033704 0.097540
9.68160 2.39036 2.27969 0.011771 -0.013511 0.080667
13.83667 9.59257 2.27892 0.010929 0.009121 0.077972
6.90436 2.39108 2.28021 -0.029704 0.010005 0.091200
16.61024 9.59518 2.27526 0.000247 0.008537 0.074567
5.51241 3.19107 4.55367 -0.017582 -0.004668 -0.018131
4.13785 5.58493 4.55223 0.000718 0.005745 -0.006918
2.76567 3.19512 4.58103 0.010185 0.010660 0.015116
12.45038 5.58691 4.54287 0.001418 0.001454 0.011811
6.91067 0.78876 4.53685 0.003054 0.007476 0.005761
11.06895 7.98746 4.53857 0.004872 0.007527 0.003902
4.13585 0.78303 4.54392 0.001019 0.007625 0.011514
13.84149 7.99157 4.53009 0.001939 0.002851 0.009959
9.68187 5.58292 4.53883 0.003469 0.001443 -0.003886
8.29911 3.18028 4.52409 -0.002338 0.007307 0.014215
6.91376 5.59421 4.52385 -0.004350 -0.001402 0.014379
11.07314 3.18335 4.53642 -0.005150 0.006380 0.012727
8.29356 7.99100 4.53450 -0.000445 0.004266 0.005469
1.36722 0.79194 4.53748 -0.003996 0.003070 0.005075
5.52083 7.99769 4.52159 -0.003976 -0.001302 0.011949
9.68326 0.78859 4.54136 -0.000716 0.004095 0.005004
6.92019 3.98227 6.78019 0.021067 -0.000444 -0.070675
5.52659 1.56310 6.83636 -0.000364 0.022338 -0.005897
4.12053 3.98730 6.90440 0.019235 -0.011276 -0.021078
8.29835 1.57779 6.84742 -0.005133 0.023860 -0.004001
5.53454 6.41086 6.80942 0.001099 -0.016367 0.010667
15.22529 8.78880 6.83942 -0.000471 0.008427 -0.017677
13.82522 6.40395 6.83089 0.001741 -0.000962 -0.002730
12.45355 8.78370 6.84061 0.000024 0.005656 -0.015248
2.74448 1.56539 6.84810 0.000029 0.008020 -0.005385
12.43135 3.98571 6.84779 0.003564 0.002189 -0.012432
11.06649 1.58151 6.84516 -0.011253 0.004333 -0.013864
9.68816 3.98204 6.83801 -0.037989 0.011150 0.009062
9.68202 8.77929 6.84323 -0.004199 0.003384 -0.017809
8.30498 6.39036 6.84103 -0.027479 -0.028059 0.023198
6.91161 8.78563 6.83637 -0.003200 -0.001259 -0.018059
11.06406 6.38551 6.84503 -0.004729 0.006265 -0.017947
7.52316 3.45666 9.38925 0.064590 -0.162918 -0.118122
7.44541 4.98948 9.17509 0.126381 0.228399 -0.157042
5.25561 4.27021 9.35136 0.066678 -0.030525 -0.027897
3.98282 5.19457 9.28239 -0.051519 0.062941 0.030627
6.96474 4.23647 9.58404 -0.271796 -0.059856 -0.217464
4.27480 4.26652 9.18717 -0.178130 -0.169341 -0.099985
8.63165 4.36965 11.74443 0.712442 0.265902 0.166707
6.51679 5.62986 12.24540 0.363180 -0.144166 -0.204136
7.20770 4.38039 11.95860 -0.813862 -0.102197 0.766848
-----------------------------------------------------------------------------------
total drift: -0.000118 0.000137 -0.002928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4578402634 eV
energy without entropy= -455.4592576050 energy(sigma->0) = -455.45831271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.375 0.215 7.204 7.794
5 0.376 0.216 7.202 7.794
6 0.376 0.215 7.205 7.795
7 0.376 0.215 7.203 7.794
8 0.376 0.216 7.202 7.794
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.215 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.794
15 0.375 0.216 7.203 7.794
16 0.377 0.215 7.203 7.795
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.365 0.273 7.198 7.837
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 7.839
24 0.365 0.273 7.201 7.840
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.197 7.839
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.200 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.197 7.837
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.196 7.836
34 0.365 0.272 7.198 7.835
35 0.365 0.273 7.192 7.831
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.223 7.216 7.813
50 0.374 0.212 7.210 7.797
51 0.353 0.231 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 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.158 0.626 0.353 2.137
66 1.152 0.634 0.350 2.137
67 1.145 0.694 0.341 2.180
68 1.169 0.626 0.350 2.146
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.626 0.000 0.780
72 0.155 0.622 0.000 0.778
73 0.522 0.694 0.114 1.331
--------------------------------------------------
tot 29.45 21.47 462.35 513.27
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): 6173.841
User time (sec): 4871.744
System time (sec): 1302.097
Elapsed time (sec): 6179.402
Maximum memory used (kb): 220436.
Average memory used (kb): N/A
Minor page faults: 274416
Major page faults: 0
Voluntary context switches: 3193