iterations/neb1_max1_image03_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 12:53:46
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.415 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
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 2.80 25 2.80
19 2.80
4 0.165 0.916 0.999- 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.80
5 0.915 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.915 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.80
18 2.80
8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.915 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80
28 2.81
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.79 17 2.80
20 2.81
11 0.665 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.81
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 2.80 29 2.80
31 2.81
14 0.415 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.415 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80
22 2.81
16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.749 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.80
18 0.749 0.499 0.079- 41 2.76 36 2.76 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.999 0.499 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.78 16 2.80 5 2.81 10 2.81
21 0.499 0.999 0.079- 38 2.76 37 2.76 39 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 23 2.77 35 2.78
21 2.78 16 2.81 8 2.81 15 2.81
23 0.249 0.999 0.079- 45 2.76 46 2.76 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.999 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 29 2.77 31 2.77
27 2.78 14 2.80 3 2.80 7 2.80
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.76 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.248 0.499 0.079- 43 2.76 20 2.76 22 2.76 31 2.77 34 2.77 28 2.77 33 2.77 25 2.78
26 2.78 16 2.80 14 2.80 12 2.81
28 0.999 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 34 2.78 30 2.78
32 2.78 10 2.79 12 2.80 9 2.81
29 0.749 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.81
32 0.999 0.999 0.079- 47 2.75 29 2.77 46 2.77 48 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.331 0.332 0.157- 35 2.74 49 2.75 22 2.75 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 43 2.78 40 2.78 28 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 20 2.78 44 2.78 46 2.78
58 2.79 57 2.79 24 2.79 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 21 2.76 23 2.77 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.76 19 2.76 25 2.77 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.583 0.331 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.583 0.156- 27 2.76 26 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.082 0.083 0.156- 24 2.75 44 2.76 23 2.76 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.80
47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 32 2.77 30 2.77 44 2.77 40 2.77 46 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 2.76 43 2.77 52 2.77 62 2.77
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80
53 2.81 34 2.84 33 2.84
52 0.666 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.77 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 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.80
59 0.916 0.165 0.236- 58 2.76 54 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.416 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 39 2.80 38 2.80
45 2.80
62 0.416 0.665 0.236- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.77 49 2.77 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 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.499 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73
66 0.411 0.521 0.316- 69 1.00 65 1.57 67 2.32 49 2.65
67 0.252 0.444 0.322- 70 1.01 68 1.58 66 2.32 65 2.41 51 2.71
68 0.088 0.540 0.320- 70 0.98 67 1.58 51 2.67
69 0.406 0.441 0.329- 65 0.99 66 1.00
70 0.163 0.443 0.316- 68 0.98 67 1.01
71 0.551 0.457 0.405-
72 0.296 0.586 0.421-
73 0.421 0.455 0.414-
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)
0.665062260 0.665786380 0.999635000
0.415252920 0.915598490 0.999583460
0.415225340 0.665814590 0.999588680
0.165118380 0.915820250 0.999428540
0.915198020 0.415657410 0.999848900
0.915082900 0.165768090 0.999572300
0.665279290 0.415617890 0.999503810
0.165155400 0.165811420 0.999888780
0.914973320 0.915932030 0.999448690
0.915027570 0.665779010 0.999690070
0.665166360 0.915693680 0.999508090
0.165090500 0.665820710 0.999578420
0.665386380 0.165568370 0.999542360
0.415271000 0.415600050 0.999589440
0.415231270 0.165580950 0.999794830
0.165123520 0.415619050 0.999793880
0.748675160 0.748727080 0.078709560
0.748768010 0.499016860 0.078709460
0.498720250 0.748887200 0.078821910
0.999197870 0.498624820 0.079238270
0.498517900 0.998857580 0.078730630
0.248363250 0.249477580 0.079325900
0.248821270 0.999092390 0.078648160
0.999348550 0.249537380 0.079136380
0.498717590 0.498975760 0.078484080
0.248665800 0.749100390 0.078492370
0.248419860 0.498762280 0.078826690
0.998800860 0.748481770 0.078594600
0.748949250 0.248868190 0.078678450
0.748562460 0.999166090 0.078642380
0.497991410 0.249148120 0.078724850
0.998526040 0.999428900 0.078507640
0.330946290 0.332321770 0.156692570
0.082400730 0.581746270 0.156690350
0.083121280 0.332882700 0.157732060
0.832075500 0.581918670 0.156410630
0.582277120 0.082239020 0.156178360
0.582473710 0.831988950 0.156235260
0.332273020 0.081635940 0.156441970
0.832331180 0.832366370 0.155962690
0.582586180 0.581499580 0.156225180
0.582926850 0.331313030 0.155760780
0.332280020 0.582652170 0.155765350
0.832934330 0.331633480 0.156188090
0.331932950 0.832310370 0.156106720
0.082061470 0.082521680 0.156197270
0.081496600 0.832953590 0.155681030
0.832337240 0.082186720 0.156336190
0.417037280 0.414755540 0.233162290
0.417035550 0.163006390 0.235272970
0.164304770 0.415164250 0.237572870
0.666208840 0.164559840 0.235670760
0.165474330 0.667535870 0.234419530
0.915588700 0.915440920 0.235351210
0.913575690 0.666965320 0.235106100
0.665870380 0.914893920 0.235396180
0.166025080 0.163111190 0.235672750
0.913756370 0.415145980 0.235643080
0.915723040 0.164775690 0.235555920
0.666157980 0.414855250 0.235391060
0.416092320 0.914399500 0.235476250
0.416242760 0.665303560 0.235547150
0.165912050 0.915015590 0.235243640
0.665378070 0.665121920 0.235538110
0.498658910 0.358885360 0.323012760
0.411282610 0.520763460 0.315522010
0.251928410 0.444048600 0.321762490
0.088342220 0.540322460 0.319600710
0.405951030 0.440870220 0.329198760
0.162881070 0.442882820 0.315916140
0.551130680 0.457499350 0.405057330
0.296469900 0.586402510 0.421179420
0.420991650 0.454802810 0.413640850
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)
0.66506226 0.66578638 0.99963500
0.41525292 0.91559849 0.99958346
0.41522534 0.66581459 0.99958868
0.16511838 0.91582025 0.99942854
0.91519802 0.41565741 0.99984890
0.91508290 0.16576809 0.99957230
0.66527929 0.41561789 0.99950381
0.16515540 0.16581142 0.99988878
0.91497332 0.91593203 0.99944869
0.91502757 0.66577901 0.99969007
0.66516636 0.91569368 0.99950809
0.16509050 0.66582071 0.99957842
0.66538638 0.16556837 0.99954236
0.41527100 0.41560005 0.99958944
0.41523127 0.16558095 0.99979483
0.16512352 0.41561905 0.99979388
0.74867516 0.74872708 0.07870956
0.74876801 0.49901686 0.07870946
0.49872025 0.74888720 0.07882191
0.99919787 0.49862482 0.07923827
0.49851790 0.99885758 0.07873063
0.24836325 0.24947758 0.07932590
0.24882127 0.99909239 0.07864816
0.99934855 0.24953738 0.07913638
0.49871759 0.49897576 0.07848408
0.24866580 0.74910039 0.07849237
0.24841986 0.49876228 0.07882669
0.99880086 0.74848177 0.07859460
0.74894925 0.24886819 0.07867845
0.74856246 0.99916609 0.07864238
0.49799141 0.24914812 0.07872485
0.99852604 0.99942890 0.07850764
0.33094629 0.33232177 0.15669257
0.08240073 0.58174627 0.15669035
0.08312128 0.33288270 0.15773206
0.83207550 0.58191867 0.15641063
0.58227712 0.08223902 0.15617836
0.58247371 0.83198895 0.15623526
0.33227302 0.08163594 0.15644197
0.83233118 0.83236637 0.15596269
0.58258618 0.58149958 0.15622518
0.58292685 0.33131303 0.15576078
0.33228002 0.58265217 0.15576535
0.83293433 0.33163348 0.15618809
0.33193295 0.83231037 0.15610672
0.08206147 0.08252168 0.15619727
0.08149660 0.83295359 0.15568103
0.83233724 0.08218672 0.15633619
0.41703728 0.41475554 0.23316229
0.41703555 0.16300639 0.23527297
0.16430477 0.41516425 0.23757287
0.66620884 0.16455984 0.23567076
0.16547433 0.66753587 0.23441953
0.91558870 0.91544092 0.23535121
0.91357569 0.66696532 0.23510610
0.66587038 0.91489392 0.23539618
0.16602508 0.16311119 0.23567275
0.91375637 0.41514598 0.23564308
0.91572304 0.16477569 0.23555592
0.66615798 0.41485525 0.23539106
0.41609232 0.91439950 0.23547625
0.41624276 0.66530356 0.23554715
0.16591205 0.91501559 0.23524364
0.66537807 0.66512192 0.23553811
0.49865891 0.35888536 0.32301276
0.41128261 0.52076346 0.31552201
0.25192841 0.44404860 0.32176249
0.08834222 0.54032246 0.31960071
0.40595103 0.44087022 0.32919876
0.16288107 0.44288282 0.31591614
0.55113068 0.45749935 0.40505733
0.29646990 0.58640251 0.42117942
0.42099165 0.45480281 0.41364085
position of ions in cartesian coordinates (Angst):
11.06423206 6.39257252 29.04180623
9.67944184 8.79115271 29.04030887
8.29447154 6.39284337 29.04046052
6.90745456 8.79328195 29.03580807
12.45088477 3.99094997 29.04802054
11.06435953 1.59162844 29.03998464
9.67984177 3.99057052 29.03799484
2.75022867 1.59204447 29.04917915
15.22164081 8.79435521 29.03639348
13.83553155 6.39250175 29.04340615
12.45073479 8.79206669 29.03811919
5.52128555 6.39290214 29.04016244
8.29489209 1.58971082 29.03911481
6.90792601 3.99039923 29.04048260
5.52151719 1.58983161 29.04644968
4.13467128 3.99058166 29.04642208
12.45101752 7.18893071 2.28670244
11.06779085 4.79132881 2.28669953
9.68068009 7.19046811 2.28996647
13.84210837 4.78756462 2.30206274
11.06413492 9.59056794 2.28731457
4.13654493 2.39536820 2.30460860
8.29707505 9.59282248 2.28491862
12.46297521 2.39594237 2.29910259
8.29527906 4.79093419 2.28015170
6.90953326 7.19251506 2.28039254
5.51906979 4.78888445 2.29010535
15.22277623 7.18657536 2.28336257
9.68311364 2.38951712 2.28579862
13.83806411 9.59353011 2.28475070
6.90232098 2.39220488 2.28714665
16.61084216 9.59605349 2.28083617
5.51137743 3.19079975 4.55229684
4.13844991 5.58565830 4.55223235
2.76687586 3.19618554 4.58249653
12.45097468 5.58731360 4.54410581
6.91153598 0.78962099 4.53735780
11.06991669 7.98837263 4.53901089
4.13642242 0.78383049 4.54501631
13.84215364 7.99199644 4.53109207
9.68258837 5.58328969 4.53871804
8.29946875 3.18111429 4.52522610
6.91385838 5.59435633 4.52535887
11.07305304 3.18419111 4.53764048
8.29397816 7.99145875 4.53527649
1.36726209 0.79233496 4.53790719
5.52098109 7.99763466 4.52290917
9.68363756 0.78911883 4.54194315
6.92282708 3.98229063 6.77392653
5.52724911 1.56511187 6.83524687
4.12307272 3.98621488 6.90206451
8.29841989 1.58002738 6.84680363
5.53504894 6.40937031 6.81045238
15.22574102 8.78963980 6.83751993
13.82601096 6.40389215 6.83039890
12.45410676 8.78438776 6.83882642
2.74490213 1.56611811 6.84686144
12.43206625 3.98603946 6.84599946
11.06595538 1.58209987 6.84346725
9.68535606 3.98324800 6.83867767
9.68210164 8.77964057 6.84115265
8.30291870 6.38793670 6.84321246
6.91179331 8.78555598 6.83439476
11.06405001 6.38619268 6.84294983
7.51804437 3.44585104 9.38429926
7.44667522 5.00012959 9.16667491
5.25466619 4.26354903 9.34797590
3.97469180 5.18792605 9.28517098
6.94468036 4.23303170 9.56401747
4.26094481 4.25235575 9.17812534
8.64645534 4.39269690 11.76789177
6.53762499 5.63036536 12.23627735
7.18866882 4.36680598 12.01726372
--------------------------------------------------------------------------------------------------------
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 4719 (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) : 0.4213922E+04 (-0.2538050E+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 264,
dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem
Tr[quadrupol] -14401.316312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163919
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400288.89093455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35490161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00096797
eigenvalues EBANDS = 2461.06184290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4213.92180014 eV
energy without entropy = 4213.92083217 energy(sigma->0) = 4213.92147748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4320002E+04 (-0.3925489E+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 264,
dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem
Tr[quadrupol] -14401.316312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163919
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400288.89093455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35490161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00226197
eigenvalues EBANDS = -1858.94156736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.08031612 eV
energy without entropy = -106.08257809 energy(sigma->0) = -106.08107011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3212797E+03 (-0.3004693E+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 264,
dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem
Tr[quadrupol] -14401.316312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163919
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400288.89093455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35490161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01422517
eigenvalues EBANDS = -2180.23320922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.35999478 eV
energy without entropy = -427.37421995 energy(sigma->0) = -427.36473651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8454988E+01 (-0.8355870E+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 264,
dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem
Tr[quadrupol] -14401.316312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163919
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400288.89093455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35490161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01429228
eigenvalues EBANDS = -2188.68826432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.81498278 eV
energy without entropy = -435.82927505 energy(sigma->0) = -435.81974687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2777926E+00 (-0.2770210E+00)
number of electron 674.0000008 magnetization 69.8760978
augmentation part 188.3437767 magnetization 53.6293154
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem
Tr[quadrupol] -14401.316312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99424E+01 rms(broyden)= 0.99420E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163919
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400288.89093455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35490161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01440870
eigenvalues EBANDS = -2188.96617338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.09277541 eV
energy without entropy = -436.10718411 energy(sigma->0) = -436.09757831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4796464E+02 (-0.1092049E+02)
number of electron 674.0000008 magnetization 67.1547318
augmentation part 199.6178708 magnetization 50.3734842
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.779054 electrons x Angstroem
Tr[quadrupol] -14387.945118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017756 eV
added-field ion interaction 34.815439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72334E+01 rms(broyden)= 0.72326E+01
rms(prec ) = 0.77178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.44988555
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399425.98324879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07283865
PAW double counting = 52062.32636122 -50354.24245742
entropy T*S EENTRO = 0.01343000
eigenvalues EBANDS = -2953.66640193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.12813340 eV
energy without entropy = -388.14156340 energy(sigma->0) = -388.13261007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11206
total energy-change (2. order) :-0.3703847E+03 (-0.3904700E+02)
number of electron 674.0000008 magnetization 65.6137225
augmentation part 182.5559209 magnetization 45.8913092
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -6.350628 electrons x Angstroem
Tr[quadrupol] -14406.271826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.179891 eV
added-field ion interaction -226.961588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14013E+02 rms(broyden)= 0.14013E+02
rms(prec ) = 0.18807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.0678 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1125.51072295
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400387.01523678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40609526
PAW double counting = 55952.73035657 -54276.97994648
entropy T*S EENTRO = -0.00285652
eigenvalues EBANDS = -2058.06341022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.51281592 eV
energy without entropy = -758.50995940 energy(sigma->0) = -758.51186375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) : 0.2584322E+03 (-0.1161466E+02)
number of electron 674.0000008 magnetization 62.7239797
augmentation part 196.2837142 magnetization 50.0731162
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.473612 electrons x Angstroem
Tr[quadrupol] -14408.172952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.179008 eV
added-field ion interaction 88.403062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89837E+01 rms(broyden)= 0.89834E+01
rms(prec ) = 0.10342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6440
1.4272 0.3544 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.87625694
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400085.83806436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33607942
PAW double counting = 57880.13352234 -56228.64693404
entropy T*S EENTRO = -0.00491307
eigenvalues EBANDS = -2392.83804460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.08063806 eV
energy without entropy = -500.07572499 energy(sigma->0) = -500.07900037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) : 0.1022134E+03 (-0.6976088E+01)
number of electron 674.0000009 magnetization 60.3152871
augmentation part 201.3807038 magnetization 48.4463639
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.119762 electrons x Angstroem
Tr[quadrupol] -14384.689026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 4.994760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49930E+01 rms(broyden)= 0.49927E+01
rms(prec ) = 0.62734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
1.7841 0.5616 0.4006 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64654233
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399425.70881946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20850659
PAW double counting = 60744.70152955 -59124.47169036
entropy T*S EENTRO = 0.00710156
eigenvalues EBANDS = -2841.15181761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.86718809 eV
energy without entropy = -397.87428965 energy(sigma->0) = -397.86955527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.2760024E+01 (-0.4412116E+01)
number of electron 674.0000009 magnetization 58.7514770
augmentation part 200.5795074 magnetization 43.5423843
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.680565 electrons x Angstroem
Tr[quadrupol] -14398.037955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.082627 eV
added-field ion interaction -70.089190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48188E+01 rms(broyden)= 0.48185E+01
rms(prec ) = 0.65454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
1.9579 0.6337 0.1266 0.3460 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.48038573
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399800.76751255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20187651
PAW double counting = 61434.73263886 -59810.01460660
entropy T*S EENTRO = -0.01392602
eigenvalues EBANDS = -2395.62747961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.10716436 eV
energy without entropy = -395.09323834 energy(sigma->0) = -395.10252235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.1077909E+02 (-0.2150193E+01)
number of electron 674.0000008 magnetization 56.9778899
augmentation part 200.2785801 magnetization 41.9952589
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.082451 electrons x Angstroem
Tr[quadrupol] -14410.413655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -2.946673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43050E+01 rms(broyden)= 0.43047E+01
rms(prec ) = 0.56403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.2492 0.7027 0.3969 0.3969 0.1292 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70533085
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -400037.12139902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35615330
PAW double counting = 61945.62700471 -60322.53360656
entropy T*S EENTRO = -0.00482773
eigenvalues EBANDS = -2216.25818619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32807132 eV
energy without entropy = -384.32324359 energy(sigma->0) = -384.32646207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9991
total energy-change (2. order) : 0.9735828E+01 (-0.7706367E+00)
number of electron 674.0000009 magnetization 56.0724565
augmentation part 200.7543063 magnetization 41.2268572
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.665224 electrons x Angstroem
Tr[quadrupol] -14401.314127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012946 eV
added-field ion interaction 21.789277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26203E+01 rms(broyden)= 0.26197E+01
rms(prec ) = 0.31942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
2.0562 0.6742 0.6742 0.3513 0.3513 0.1284 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.42853331
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399852.25857814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53221173
PAW double counting = 62685.62853517 -61071.50587408
entropy T*S EENTRO = -0.00939692
eigenvalues EBANDS = -2404.30913326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59224288 eV
energy without entropy = -374.58284596 energy(sigma->0) = -374.58911058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10094
total energy-change (2. order) : 0.1938806E+00 (-0.2864269E+00)
number of electron 674.0000009 magnetization 55.4112931
augmentation part 201.0059238 magnetization 39.3862284
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.758952 electrons x Angstroem
Tr[quadrupol] -14397.976564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016851 eV
added-field ion interaction 20.330450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21047E+01 rms(broyden)= 0.21047E+01
rms(prec ) = 0.26559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
2.0502 0.6269 0.6269 0.3773 0.3773 0.1287 0.3386 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.96580105
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399775.24548329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27495514
PAW double counting = 62188.73921068 -60569.83609947
entropy T*S EENTRO = -0.00513234
eigenvalues EBANDS = -2484.19307335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.39836227 eV
energy without entropy = -374.39322993 energy(sigma->0) = -374.39665149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) :-0.5059860E+00 (-0.1195215E+00)
number of electron 674.0000009 magnetization 53.9635641
augmentation part 201.0119856 magnetization 38.3707313
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.743688 electrons x Angstroem
Tr[quadrupol] -14395.649931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016180 eV
added-field ion interaction 26.578262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13833E+01 rms(broyden)= 0.13833E+01
rms(prec ) = 0.15751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
2.0915 0.7811 0.7811 0.5693 0.3571 0.3571 0.1286 0.2376 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.21428346
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399723.59032913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02164019
PAW double counting = 62138.29104927 -60518.85591925
entropy T*S EENTRO = -0.01411720
eigenvalues EBANDS = -2540.87241490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.90434826 eV
energy without entropy = -374.89023105 energy(sigma->0) = -374.89964252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.4035906E+01 (-0.1123999E+00)
number of electron 674.0000009 magnetization 51.5253275
augmentation part 201.1136259 magnetization 35.6222635
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.736167 electrons x Angstroem
Tr[quadrupol] -14392.502233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015855 eV
added-field ion interaction 43.881104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13349E+01 rms(broyden)= 0.13348E+01
rms(prec ) = 0.15462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.0488 0.9155 0.9155 0.5526 0.5526 0.3583 0.3583 0.1286 0.2097 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.51745109
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399655.31503600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74208235
PAW double counting = 62224.66028686 -60606.23375855
entropy T*S EENTRO = -0.00760063
eigenvalues EBANDS = -2626.20513885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.94025443 eV
energy without entropy = -378.93265380 energy(sigma->0) = -378.93772089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.6469560E+01 (-0.1566220E+00)
number of electron 674.0000009 magnetization 49.7315910
augmentation part 200.7269459 magnetization 35.2352707
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.706769 electrons x Angstroem
Tr[quadrupol] -14392.965762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014614 eV
added-field ion interaction 52.672468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17774E+01 rms(broyden)= 0.17773E+01
rms(prec ) = 0.22245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
1.7018 1.3512 0.7266 0.7266 0.8062 0.3401 0.3401 0.3389 0.1286 0.2269
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.31005662
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399685.67112738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79517124
PAW double counting = 62218.99908571 -60599.37984525
entropy T*S EENTRO = -0.02127135
eigenvalues EBANDS = -2609.34334358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40981469 eV
energy without entropy = -385.38854333 energy(sigma->0) = -385.40272423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.1075341E+01 (-0.9191739E-01)
number of electron 674.0000009 magnetization 47.4864545
augmentation part 200.3696985 magnetization 31.9657839
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.621916 electrons x Angstroem
Tr[quadrupol] -14394.451049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011315 eV
added-field ion interaction 29.648590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12133E+01 rms(broyden)= 0.12133E+01
rms(prec ) = 0.15363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
1.8165 1.8165 0.7265 0.7265 0.7984 0.5798 0.3451 0.3451 0.1286 0.2402
0.2143 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.28947725
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399757.04397157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94917704
PAW double counting = 62109.45900939 -60487.60780316
entropy T*S EENTRO = -0.01240891
eigenvalues EBANDS = -2517.42009471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.48515536 eV
energy without entropy = -386.47274645 energy(sigma->0) = -386.48101905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.3753031E+01 (-0.1023657E+00)
number of electron 674.0000009 magnetization 44.3548020
augmentation part 200.1790228 magnetization 29.5105701
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.542550 electrons x Angstroem
Tr[quadrupol] -14396.249183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008612 eV
added-field ion interaction 19.389909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84048E+00 rms(broyden)= 0.84045E+00
rms(prec ) = 0.98585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
2.0256 2.0256 0.9911 0.6869 0.6869 0.6046 0.3523 0.3523 0.3464 0.1286
0.2382 0.2132 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.03349941
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399808.48349264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.93167357
PAW double counting = 62073.23530610 -60450.70119995
entropy T*S EENTRO = -0.00644362
eigenvalues EBANDS = -2457.14898875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.23818657 eV
energy without entropy = -390.23174295 energy(sigma->0) = -390.23603870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.4367182E+01 (-0.1185521E+00)
number of electron 674.0000009 magnetization 41.0718897
augmentation part 200.2598110 magnetization 27.1422939
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.591677 electrons x Angstroem
Tr[quadrupol] -14397.388427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010242 eV
added-field ion interaction 33.503079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61997E+00 rms(broyden)= 0.61995E+00
rms(prec ) = 0.66877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1965 2.1965 1.0617 0.7297 0.7297 0.7721 0.5323 0.3504 0.3504 0.3326
0.1286 0.2328 0.2163 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.14503925
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399809.79257238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.71824474
PAW double counting = 62064.25969020 -60442.45218505
entropy T*S EENTRO = -0.01229228
eigenvalues EBANDS = -2470.37275211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60536832 eV
energy without entropy = -394.59307604 energy(sigma->0) = -394.60127090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.3926204E+01 (-0.1326906E+00)
number of electron 674.0000009 magnetization 38.2946616
augmentation part 200.4293680 magnetization 25.7080938
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.678022 electrons x Angstroem
Tr[quadrupol] -14396.923799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013449 eV
added-field ion interaction 42.438220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64422E+00 rms(broyden)= 0.64421E+00
rms(prec ) = 0.68328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.3500 2.1944 1.0009 1.0009 0.7613 0.7613 0.4418 0.4418 0.3483 0.3483
0.1286 0.3050 0.2312 0.2143 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.07697270
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399776.42787330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.06418521
PAW double counting = 62005.23173404 -60383.91300289
entropy T*S EENTRO = -0.01796104
eigenvalues EBANDS = -2513.44708682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.53157280 eV
energy without entropy = -398.51361176 energy(sigma->0) = -398.52558578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.2532775E+01 (-0.9047799E-01)
number of electron 674.0000009 magnetization 35.7945216
augmentation part 200.5087603 magnetization 24.3034832
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.718441 electrons x Angstroem
Tr[quadrupol] -14396.361752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015100 eV
added-field ion interaction 42.824516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65648E+00 rms(broyden)= 0.65648E+00
rms(prec ) = 0.71156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.6725 2.1372 1.0638 1.0638 0.7438 0.7438 0.6145 0.6145 0.3485 0.3485
0.3514 0.1286 0.2571 0.2350 0.2155 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.46161824
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399754.55702604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.46419440
PAW double counting = 61945.32590343 -60324.04043807
entropy T*S EENTRO = -0.01781717
eigenvalues EBANDS = -2536.60224227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.06434816 eV
energy without entropy = -401.04653099 energy(sigma->0) = -401.05840911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.2350034E+01 (-0.6475191E-01)
number of electron 674.0000009 magnetization 31.1789183
augmentation part 200.4485008 magnetization 20.5922893
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.707956 electrons x Angstroem
Tr[quadrupol] -14396.248227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014663 eV
added-field ion interaction 40.087227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70634E+00 rms(broyden)= 0.70634E+00
rms(prec ) = 0.79636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
3.5322 2.1766 1.3382 1.3382 0.7094 0.7094 0.6903 0.6903 0.3494 0.3494
0.4209 0.1286 0.2976 0.2379 0.1845 0.2136 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.72476611
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399749.68609874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.88013860
PAW double counting = 61896.11888364 -60274.61681001
entropy T*S EENTRO = -0.01415795
eigenvalues EBANDS = -2539.72256280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.41438185 eV
energy without entropy = -403.40022389 energy(sigma->0) = -403.40966253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12375
total energy-change (2. order) :-0.3477188E+01 (-0.1486862E+00)
number of electron 674.0000009 magnetization 26.6545317
augmentation part 200.3144961 magnetization 17.6752426
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.621621 electrons x Angstroem
Tr[quadrupol] -14396.575336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011305 eV
added-field ion interaction 31.489215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80066E+00 rms(broyden)= 0.80065E+00
rms(prec ) = 0.96644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
5.4593 2.1775 1.4318 1.4318 0.7283 0.7283 0.7042 0.7042 0.5985 0.3491
0.3491 0.3474 0.1286 0.2949 0.2312 0.2151 0.1849 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.13011228
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399755.17260034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.49170573
PAW double counting = 61807.79087727 -60185.88576920
entropy T*S EENTRO = -0.01834851
eigenvalues EBANDS = -2527.12900675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.89157021 eV
energy without entropy = -406.87322170 energy(sigma->0) = -406.88545404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12272
total energy-change (2. order) :-0.2347364E+01 (-0.1137928E+00)
number of electron 674.0000009 magnetization 22.6414054
augmentation part 200.1834972 magnetization 15.7278811
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.471667 electrons x Angstroem
Tr[quadrupol] -14398.115540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006508 eV
added-field ion interaction 19.671210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79393E+00 rms(broyden)= 0.79392E+00
rms(prec ) = 0.94198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
6.5617 2.2605 1.4899 1.4899 0.7386 0.7386 0.7413 0.7413 0.5847 0.3490
0.3490 0.3492 0.3130 0.1286 0.2276 0.2276 0.2144 0.1855 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.31690343
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399782.60616664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69623547
PAW double counting = 61731.37813772 -60109.29988839
entropy T*S EENTRO = -0.02490271
eigenvalues EBANDS = -2488.60071242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23893423 eV
energy without entropy = -409.21403151 energy(sigma->0) = -409.23063332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.1731567E+01 (-0.6212721E-01)
number of electron 674.0000009 magnetization 22.5519831
augmentation part 200.0965218 magnetization 17.3693526
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.277167 electrons x Angstroem
Tr[quadrupol] -14400.345768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002247 eV
added-field ion interaction 9.905532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67006E+00 rms(broyden)= 0.67006E+00
rms(prec ) = 0.76819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
6.5704 2.2620 1.4909 1.4909 0.7386 0.7386 0.7417 0.7417 0.5833 0.3490
0.3490 0.3481 0.3132 0.1286 0.2269 0.2269 0.2143 0.1855 0.1798 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55548694
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399815.91984353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.13662335
PAW double counting = 61648.45630612 -60026.04081397
entropy T*S EENTRO = -0.02386277
eigenvalues EBANDS = -2446.03585694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97050150 eV
energy without entropy = -410.94663872 energy(sigma->0) = -410.96254724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.3760039E+00 (-0.2488716E-02)
number of electron 674.0000009 magnetization 22.0021500
augmentation part 200.0921017 magnetization 16.8667432
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.267592 electrons x Angstroem
Tr[quadrupol] -14400.402992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002095 eV
added-field ion interaction 8.764929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66931E+00 rms(broyden)= 0.66931E+00
rms(prec ) = 0.76881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
6.6940 2.2741 1.4880 1.4880 0.7395 0.7395 0.7450 0.7450 0.5881 0.3490
0.3490 0.2245 0.2245 0.3504 0.3100 0.1286 0.2275 0.2275 0.2147 0.1851
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.41503677
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399816.86794452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76926621
PAW double counting = 61646.80221022 -60024.38536878
entropy T*S EENTRO = -0.02367643
eigenvalues EBANDS = -2443.95748817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34650538 eV
energy without entropy = -411.32282896 energy(sigma->0) = -411.33861324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.2236122E+00 (-0.1458418E-02)
number of electron 674.0000009 magnetization 21.6041217
augmentation part 200.0848070 magnetization 16.7583748
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.242114 electrons x Angstroem
Tr[quadrupol] -14400.822033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001715 eV
added-field ion interaction 7.930415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65807E+00 rms(broyden)= 0.65807E+00
rms(prec ) = 0.74325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
6.6407 2.2663 1.4864 1.4864 0.7402 0.7402 0.7455 0.7455 0.5870 0.2896
0.3490 0.3490 0.2586 0.2586 0.3467 0.3114 0.1286 0.2277 0.2277 0.2147
0.1850 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58090193
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399822.43563622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53289280
PAW double counting = 61633.11659126 -60010.65549367
entropy T*S EENTRO = -0.02321782
eigenvalues EBANDS = -2437.58761516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57011757 eV
energy without entropy = -411.54689975 energy(sigma->0) = -411.56237830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.2088862E+00 (-0.7969506E-03)
number of electron 674.0000009 magnetization 22.3557976
augmentation part 200.0829305 magnetization 17.7179362
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.228674 electrons x Angstroem
Tr[quadrupol] -14401.059205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction 7.490183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65437E+00 rms(broyden)= 0.65437E+00
rms(prec ) = 0.73315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
6.3855 2.2203 1.2721 1.4703 1.4703 0.7445 0.7445 0.7459 0.7459 0.5937
0.3987 0.3987 0.3490 0.3490 0.3400 0.3156 0.1286 0.2306 0.2306 0.2148
0.1840 0.1884 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14085503
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399825.24585402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31319623
PAW double counting = 61623.42872937 -60000.94800353
entropy T*S EENTRO = -0.02258448
eigenvalues EBANDS = -2434.34680164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77900374 eV
energy without entropy = -411.75641926 energy(sigma->0) = -411.77147558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) : 0.1699752E+00 (-0.7107756E-03)
number of electron 674.0000009 magnetization 24.0672885
augmentation part 200.0911979 magnetization 19.0284060
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.255986 electrons x Angstroem
Tr[quadrupol] -14400.637459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001917 eV
added-field ion interaction 8.384768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65208E+00 rms(broyden)= 0.65208E+00
rms(prec ) = 0.73713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
6.2812 2.6709 2.2368 1.4721 1.4721 0.7565 0.7565 0.7444 0.7444 0.6002
0.6002 0.5548 0.3492 0.3492 0.3690 0.1286 0.3218 0.2981 0.2384 0.2317
0.2151 0.1848 0.1848 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.03505373
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399820.22447742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48844392
PAW double counting = 61640.58147223 -60018.14996761
entropy T*S EENTRO = -0.02423604
eigenvalues EBANDS = -2440.21677668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60902856 eV
energy without entropy = -411.58479252 energy(sigma->0) = -411.60094988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12918
total energy-change (2. order) : 0.4014190E+00 (-0.3412927E-02)
number of electron 674.0000009 magnetization 28.0311661
augmentation part 200.0975071 magnetization 22.0174278
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.306735 electrons x Angstroem
Tr[quadrupol] -14399.822653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002753 eV
added-field ion interaction 10.047042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63178E+00 rms(broyden)= 0.63178E+00
rms(prec ) = 0.72052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
6.2928 5.0906 2.2739 1.4720 1.4720 0.8367 0.8367 0.7313 0.7313 0.7398
0.7398 0.5224 0.3492 0.3492 0.3886 0.3886 0.1286 0.3014 0.3014 0.2330
0.2330 0.2149 0.1845 0.1845 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69649159
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399811.06169220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93820276
PAW double counting = 61666.26437314 -60043.81658446
entropy T*S EENTRO = -0.02653424
eigenvalues EBANDS = -2451.10332547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20760958 eV
energy without entropy = -411.18107534 energy(sigma->0) = -411.19876483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15514
total energy-change (2. order) : 0.7103769E+00 (-0.1287039E-01)
number of electron 674.0000009 magnetization 30.4156644
augmentation part 200.1129596 magnetization 22.1826505
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.450798 electrons x Angstroem
Tr[quadrupol] -14399.078080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005945 eV
added-field ion interaction 33.596014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58008E+00 rms(broyden)= 0.58007E+00
rms(prec ) = 0.65501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
6.8442 6.2308 2.2570 1.4589 1.4589 0.9310 0.9310 0.7328 0.7328 0.7379
0.7379 0.5410 0.3493 0.3493 0.4337 0.4337 0.1286 0.3116 0.3116 0.2398
0.2398 0.2318 0.2150 0.1846 0.1846 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.24227122
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399792.90259308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89004605
PAW double counting = 61710.97374184 -60088.40945826
entropy T*S EENTRO = -0.01489327
eigenvalues EBANDS = -2493.17780652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49723271 eV
energy without entropy = -410.48233944 energy(sigma->0) = -410.49226829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14323
total energy-change (2. order) : 0.8907389E-01 (-0.4889690E-02)
number of electron 674.0000009 magnetization 32.0526009
augmentation part 200.1087463 magnetization 22.9245544
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.524068 electrons x Angstroem
Tr[quadrupol] -14398.745987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008035 eV
added-field ion interaction 50.001926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61650E+00 rms(broyden)= 0.61649E+00
rms(prec ) = 0.69475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
7.1736 6.1838 2.2589 1.4580 1.4580 0.9402 0.9402 0.7331 0.7331 0.7377
0.7377 0.5425 0.3493 0.3493 0.4357 0.4357 0.1286 0.3118 0.3118 0.2413
0.2413 0.2318 0.2151 0.1846 0.1846 0.1643 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.64609341
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399782.35745539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18979924
PAW double counting = 61745.64179378 -60123.12046000
entropy T*S EENTRO = -0.00952330
eigenvalues EBANDS = -2520.29986588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40815882 eV
energy without entropy = -410.39863552 energy(sigma->0) = -410.40498439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) : 0.3064975E+00 (-0.1584463E-02)
number of electron 674.0000009 magnetization 19.9267176
augmentation part 200.1122735 magnetization 10.3047679
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.584238 electrons x Angstroem
Tr[quadrupol] -14398.453554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009986 eV
added-field ion interaction 62.715480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66485E+00 rms(broyden)= 0.66485E+00
rms(prec ) = 0.74709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
7.9579 2.6285 2.6285 2.1201 1.4691 1.4691 0.9610 0.9610 0.7413 0.7413
0.7488 0.7488 0.6569 0.5106 0.3492 0.3492 0.4280 0.1286 0.3133 0.3133
0.2996 0.2339 0.2339 0.2150 0.1844 0.1844 0.1899 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.35769653
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399773.31452994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62556998
PAW double counting = 61769.41355038 -60146.94831062
entropy T*S EENTRO = -0.01048877
eigenvalues EBANDS = -2542.12660822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10166134 eV
energy without entropy = -410.09117256 energy(sigma->0) = -410.09816508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17472
total energy-change (2. order) :-0.2462130E+01 (-0.7750957E-01)
number of electron 674.0000009 magnetization 12.1927686
augmentation part 199.9806446 magnetization 7.9687879
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.186483 electrons x Angstroem
Tr[quadrupol] -14403.242179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction 11.115767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58051E+00 rms(broyden)= 0.58047E+00
rms(prec ) = 0.58663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
9.3362 3.2865 3.2865 2.1062 1.4911 1.4911 1.0383 1.0383 0.7424 0.7424
0.7373 0.7373 0.6391 0.5068 0.5068 0.3492 0.3492 0.3686 0.1286 0.2907
0.2907 0.2910 0.2338 0.2338 0.2150 0.1847 0.1836 0.1884 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.76695211
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399859.00187904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65915225
PAW double counting = 61639.22023588 -60016.59018788
entropy T*S EENTRO = -0.02108248
eigenvalues EBANDS = -2404.49844158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56379142 eV
energy without entropy = -412.54270894 energy(sigma->0) = -412.55676392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16489
total energy-change (2. order) :-0.2009761E+01 (-0.2510305E-01)
number of electron 674.0000009 magnetization 2.3392159
augmentation part 199.9510797 magnetization 0.4712302
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.064920 electrons x Angstroem
Tr[quadrupol] -14406.493376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -2.320133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48227E+00 rms(broyden)= 0.48225E+00
rms(prec ) = 0.50582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
11.3784 3.4335 3.4335 2.0815 1.5426 1.5426 1.0371 1.0371 0.7432 0.7432
0.7276 0.7276 0.6010 0.5421 0.5421 0.3492 0.3492 0.3753 0.1286 0.3099
0.2839 0.2839 0.2785 0.2331 0.2331 0.2150 0.1845 0.1841 0.1879 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33194624
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399899.37692725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59948652
PAW double counting = 61575.20528907 -59952.54205949
entropy T*S EENTRO = 0.01470563
eigenvalues EBANDS = -2350.70745256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57355254 eV
energy without entropy = -414.58825817 energy(sigma->0) = -414.57845441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16783
total energy-change (2. order) :-0.8035345E+00 (-0.3623843E-01)
number of electron 674.0000009 magnetization 1.3211792
augmentation part 199.9876720 magnetization 1.0828631
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.290534 electrons x Angstroem
Tr[quadrupol] -14410.084322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002469 eV
added-field ion interaction -19.918540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49863E+00 rms(broyden)= 0.49861E+00
rms(prec ) = 0.58982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
11.9890 3.3168 3.3168 2.0306 1.5870 1.5870 0.9565 0.9565 0.7439 0.7439
0.7631 0.7631 0.5786 0.5786 0.3493 0.3493 0.3779 0.3779 0.3853 0.3442
0.3442 0.1286 0.2980 0.2544 0.2341 0.2341 0.2150 0.1647 0.1832 0.1848
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.73119245
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399942.37331510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81517544
PAW double counting = 61487.08970028 -59864.42748123
entropy T*S EENTRO = 0.00790025
eigenvalues EBANDS = -2290.12171846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37708706 eV
energy without entropy = -415.38498730 energy(sigma->0) = -415.37972047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12691
total energy-change (2. order) : 0.3783894E+00 (-0.2284579E-02)
number of electron 674.0000009 magnetization 3.4540972
augmentation part 199.9888536 magnetization 3.5368747
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.381661 electrons x Angstroem
Tr[quadrupol] -14410.861198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004262 eV
added-field ion interaction -18.194933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45800E+00 rms(broyden)= 0.45800E+00
rms(prec ) = 0.52994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
12.0648 3.2231 3.2231 1.9790 1.6240 1.6240 0.9234 0.9234 0.8236 0.8236
0.7465 0.7465 0.6053 0.6053 0.5916 0.5916 0.3492 0.3492 0.4233 0.3958
0.1286 0.3038 0.3038 0.2944 0.2341 0.2341 0.2150 0.1646 0.2033 0.1836
0.1848 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45300772
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399948.09219725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16475685
PAW double counting = 61493.25286739 -59870.72568454
entropy T*S EENTRO = 0.00605034
eigenvalues EBANDS = -2285.95895747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99869765 eV
energy without entropy = -415.00474799 energy(sigma->0) = -415.00071443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13135
total energy-change (2. order) :-0.2885285E+00 (-0.3180980E-02)
number of electron 674.0000009 magnetization 5.4293450
augmentation part 199.9773018 magnetization 5.1388366
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.336192 electrons x Angstroem
Tr[quadrupol] -14409.612382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003307 eV
added-field ion interaction -25.054977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36523E+00 rms(broyden)= 0.36523E+00
rms(prec ) = 0.42812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
14.3464 3.4040 3.4040 1.8613 1.8613 1.6535 1.2652 1.2652 0.9717 0.9717
0.7435 0.7435 0.6696 0.6696 0.5450 0.5450 0.5380 0.3492 0.3492 0.3828
0.1286 0.3073 0.3073 0.3032 0.2680 0.2336 0.2336 0.2150 0.1884 0.1846
0.1839 0.1647 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.59391865
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399936.59358409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83986683
PAW double counting = 61544.98979111 -59922.70603679
entropy T*S EENTRO = 0.00691231
eigenvalues EBANDS = -2290.31955353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28722620 eV
energy without entropy = -415.29413850 energy(sigma->0) = -415.28953030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15830
total energy-change (2. order) :-0.9487272E+00 (-0.1666560E-01)
number of electron 674.0000009 magnetization 2.4347165
augmentation part 200.0317164 magnetization 1.6841170
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.409559 electrons x Angstroem
Tr[quadrupol] -14408.586834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004907 eV
added-field ion interaction -19.524882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26276E+00 rms(broyden)= 0.26274E+00
rms(prec ) = 0.28800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
17.6954 3.2397 3.2397 1.9809 1.9809 1.4643 1.2858 1.2858 0.9654 0.9654
0.7434 0.7434 0.7311 0.7311 0.5439 0.5439 0.5508 0.3492 0.3492 0.4246
0.3895 0.1286 0.3049 0.3049 0.2953 0.2590 0.2337 0.2337 0.2150 0.1882
0.1847 0.1837 0.1646 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12241290
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399900.70545399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65389430
PAW double counting = 61645.49121750 -60023.93520789
entropy T*S EENTRO = 0.00349817
eigenvalues EBANDS = -2330.76777368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23595337 eV
energy without entropy = -416.23945154 energy(sigma->0) = -416.23711943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14173
total energy-change (2. order) :-0.9922537E-01 (-0.5043991E-02)
number of electron 674.0000009 magnetization 1.3120558
augmentation part 200.0842618 magnetization 1.1515621
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.439854 electrons x Angstroem
Tr[quadrupol] -14409.504331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005660 eV
added-field ion interaction -14.407344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18832E+00 rms(broyden)= 0.18832E+00
rms(prec ) = 0.20619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
19.6496 3.0989 3.0989 2.0626 2.0626 1.4831 1.3626 1.3626 0.9836 0.9836
0.7429 0.7429 0.7652 0.7652 0.5766 0.5766 0.5426 0.4977 0.3492 0.3492
0.3810 0.1286 0.3143 0.3143 0.3007 0.3007 0.2150 0.2453 0.2331 0.2331
0.1882 0.1846 0.1837 0.1647 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.23919785
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399896.44709857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36195582
PAW double counting = 61628.70679793 -60007.27519995
entropy T*S EENTRO = 0.00491703
eigenvalues EBANDS = -2339.82720817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33517875 eV
energy without entropy = -416.34009578 energy(sigma->0) = -416.33681776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2002303E+00 (-0.1396807E-02)
number of electron 674.0000009 magnetization 0.6846558
augmentation part 200.0908284 magnetization 0.7282159
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.406794 electrons x Angstroem
Tr[quadrupol] -14409.513992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004841 eV
added-field ion interaction -10.897006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17741E+00 rms(broyden)= 0.17741E+00
rms(prec ) = 0.20434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
20.7358 3.0075 3.0075 2.1564 2.1564 1.5480 1.4278 1.4278 1.0059 1.0059
0.7432 0.7432 0.7678 0.7678 0.5828 0.5828 0.5149 0.4621 0.4621 0.3492
0.3492 0.4027 0.3059 0.3059 0.2998 0.1286 0.2571 0.2333 0.2333 0.2150
0.1928 0.1874 0.1834 0.1847 0.1647 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.75035468
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399889.62596993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08332885
PAW double counting = 61627.29466509 -60005.87780363
entropy T*S EENTRO = 0.00275779
eigenvalues EBANDS = -2350.06420119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53540904 eV
energy without entropy = -416.53816682 energy(sigma->0) = -416.53632830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.2327748E+00 (-0.8087593E-03)
number of electron 674.0000009 magnetization 0.4647262
augmentation part 200.0901771 magnetization 0.6147830
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.376397 electrons x Angstroem
Tr[quadrupol] -14409.320622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004145 eV
added-field ion interaction -8.959729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16745E+00 rms(broyden)= 0.16744E+00
rms(prec ) = 0.20624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
21.5707 2.9677 2.9677 2.2372 2.2372 1.6630 1.5135 1.5135 0.9674 0.9674
0.7439 0.7439 0.7652 0.7652 0.6496 0.6496 0.5535 0.5535 0.5439 0.3492
0.3492 0.3858 0.3293 0.3066 0.3066 0.1286 0.2931 0.2489 0.2336 0.2336
0.2150 0.1881 0.1847 0.1837 0.1711 0.1647 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68832879
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399881.37991005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79689810
PAW double counting = 61630.46738771 -60009.04514855
entropy T*S EENTRO = 0.00392343
eigenvalues EBANDS = -2360.20112260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76818385 eV
energy without entropy = -416.77210729 energy(sigma->0) = -416.76949167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.1678735E+00 (-0.7170218E-03)
number of electron 674.0000009 magnetization 0.0366081
augmentation part 200.0988164 magnetization 0.2442371
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.356531 electrons x Angstroem
Tr[quadrupol] -14408.756038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003719 eV
added-field ion interaction -8.486818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14847E+00 rms(broyden)= 0.14847E+00
rms(prec ) = 0.18218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
22.1946 2.9235 2.9235 2.2857 2.2857 1.8217 1.5254 1.5254 0.9247 0.9247
0.8897 0.8897 0.7427 0.7427 0.6609 0.6609 0.6061 0.6061 0.5424 0.3492
0.3492 0.4148 0.3812 0.1286 0.3061 0.3061 0.2905 0.2901 0.2465 0.2335
0.2335 0.2150 0.1882 0.1846 0.1837 0.1691 0.1647 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16166546
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399865.38831113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55341448
PAW double counting = 61636.33412487 -60014.91802055
entropy T*S EENTRO = 0.00322968
eigenvalues EBANDS = -2376.58361943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93605732 eV
energy without entropy = -416.93928700 energy(sigma->0) = -416.93713388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.7116968E-01 (-0.6834530E-03)
number of electron 674.0000009 magnetization -0.1424059
augmentation part 200.1139600 magnetization 0.1531620
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.342057 electrons x Angstroem
Tr[quadrupol] -14407.796106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003423 eV
added-field ion interaction -17.327448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13578E+00 rms(broyden)= 0.13578E+00
rms(prec ) = 0.16140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
22.5307 2.9054 2.9054 2.3868 2.3868 1.9619 1.4730 1.4730 1.0552 1.0552
0.9406 0.9406 0.7421 0.7421 0.6653 0.6653 0.6229 0.6229 0.5203 0.5203
0.3492 0.3492 0.3667 0.3454 0.3125 0.3125 0.1286 0.2989 0.2688 0.2447
0.2335 0.2335 0.2150 0.1882 0.1846 0.1837 0.1688 0.1646 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.32133180
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399847.16981238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40032308
PAW double counting = 61635.75665580 -60014.32233468
entropy T*S EENTRO = 0.00344396
eigenvalues EBANDS = -2385.89829388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00722700 eV
energy without entropy = -417.01067095 energy(sigma->0) = -417.00837498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.1037353E+00 (-0.6610893E-03)
number of electron 674.0000009 magnetization 0.1566747
augmentation part 200.1319151 magnetization 0.4693713
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.286867 electrons x Angstroem
Tr[quadrupol] -14406.996549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002408 eV
added-field ion interaction -10.252170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12031E+00 rms(broyden)= 0.12030E+00
rms(prec ) = 0.14324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
22.4410 2.9182 2.9182 2.5042 2.3024 2.3024 1.4774 1.4774 1.1612 1.1612
0.9373 0.9373 0.7425 0.7425 0.6631 0.6631 0.6565 0.6565 0.5387 0.5387
0.5000 0.3492 0.3492 0.3913 0.1286 0.3265 0.3068 0.3068 0.2974 0.2636
0.2336 0.2336 0.2426 0.2150 0.1882 0.1846 0.1837 0.1689 0.1646 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.39762494
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399822.46675614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21560467
PAW double counting = 61638.77957311 -60017.33911379
entropy T*S EENTRO = 0.00325668
eigenvalues EBANDS = -2417.60261110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11096234 eV
energy without entropy = -417.11421902 energy(sigma->0) = -417.11204790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11947
total energy-change (2. order) :-0.1180112E+00 (-0.8972142E-03)
number of electron 674.0000009 magnetization 0.7773250
augmentation part 200.1456304 magnetization 0.9805004
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.198737 electrons x Angstroem
Tr[quadrupol] -14405.576483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction -5.916639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88890E-01 rms(broyden)= 0.88888E-01
rms(prec ) = 0.10783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
22.2470 3.3789 2.9283 2.9283 2.2636 2.2636 1.4784 1.4784 1.2580 1.2580
0.9286 0.9286 0.7429 0.7429 0.6958 0.6958 0.6608 0.6608 0.6216 0.6216
0.5384 0.3492 0.3492 0.3719 0.3719 0.1286 0.3072 0.3072 0.3030 0.2946
0.2601 0.2150 0.2335 0.2335 0.2423 0.1882 0.1846 0.1837 0.1689 0.1646
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73440816
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399791.38509408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02170179
PAW double counting = 61648.36321744 -60026.91636327
entropy T*S EENTRO = 0.00227004
eigenvalues EBANDS = -2452.95057289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22897349 eV
energy without entropy = -417.23124354 energy(sigma->0) = -417.22973018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12601
total energy-change (2. order) :-0.1203489E+00 (-0.1425920E-02)
number of electron 674.0000009 magnetization 1.1826256
augmentation part 200.1629129 magnetization 1.1834010
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.088184 electrons x Angstroem
Tr[quadrupol] -14403.582908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -2.362244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51940E-01 rms(broyden)= 0.51935E-01
rms(prec ) = 0.59069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
22.2153 3.8540 2.9287 2.9287 2.3211 2.3211 1.4853 1.4853 1.2370 1.2370
0.9282 0.9282 0.7429 0.7429 0.8126 0.8126 0.6475 0.6475 0.6192 0.6192
0.5321 0.3492 0.3492 0.4091 0.4091 0.3492 0.1286 0.3074 0.3074 0.2981
0.2898 0.2549 0.2150 0.2336 0.2336 0.2417 0.1882 0.1846 0.1837 0.1689
0.1646 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28973059
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399750.57299734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81414457
PAW double counting = 61659.95174465 -60038.50129877
entropy T*S EENTRO = 0.00107306
eigenvalues EBANDS = -2497.23317847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34932239 eV
energy without entropy = -417.35039546 energy(sigma->0) = -417.34968008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) :-0.5772526E-01 (-0.7102221E-03)
number of electron 674.0000009 magnetization 1.3154865
augmentation part 200.1751288 magnetization 1.1745803
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.020041 electrons x Angstroem
Tr[quadrupol] -14402.200057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.596630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45915E-01 rms(broyden)= 0.45912E-01
rms(prec ) = 0.47002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
22.2478 4.4918 2.9283 2.9283 2.4087 2.4087 1.5173 1.5173 1.1651 1.1651
1.0465 1.0465 0.9187 0.9187 0.7427 0.7427 0.6398 0.6398 0.6403 0.6403
0.5352 0.5352 0.3492 0.3492 0.4150 0.3917 0.1286 0.3084 0.3084 0.3196
0.2977 0.2756 0.2545 0.2150 0.2335 0.2335 0.2411 0.1882 0.1846 0.1837
0.1689 0.1646 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05556088
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399722.92944253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70230596
PAW double counting = 61666.33455857 -60044.88943732
entropy T*S EENTRO = 0.00089545
eigenvalues EBANDS = -2526.58294799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40704765 eV
energy without entropy = -417.40794311 energy(sigma->0) = -417.40734614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.5680955E-01 (-0.7496248E-03)
number of electron 674.0000009 magnetization 1.0576928
augmentation part 200.1907189 magnetization 0.8253179
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.048454 electrons x Angstroem
Tr[quadrupol] -14400.746022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 1.297975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48714E-01 rms(broyden)= 0.48712E-01
rms(prec ) = 0.52082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
22.2907 6.2170 2.9274 2.9274 2.5033 2.5033 1.7425 1.7425 1.3793 1.3793
1.1126 0.9218 0.9218 0.7427 0.7427 0.8301 0.6898 0.6898 0.6460 0.6460
0.6111 0.6111 0.5019 0.3492 0.3492 0.3848 0.3631 0.1286 0.3080 0.3080
0.3102 0.2957 0.2686 0.2150 0.2500 0.2335 0.2335 0.2413 0.1882 0.1846
0.1837 0.1689 0.1646 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95010855
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399693.27511513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58779918
PAW double counting = 61671.36098845 -60049.95014490
entropy T*S EENTRO = 0.00111585
eigenvalues EBANDS = -2558.04006851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46385720 eV
energy without entropy = -417.46497305 energy(sigma->0) = -417.46422915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.1223280E+00 (-0.5610031E-03)
number of electron 674.0000009 magnetization 0.0694924
augmentation part 200.1996969 magnetization -0.1592480
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.093209 electrons x Angstroem
Tr[quadrupol] -14399.711379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 2.496834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46655E-01 rms(broyden)= 0.46654E-01
rms(prec ) = 0.53741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
23.0298 5.0427 2.6501 2.6501 2.7156 2.1079 1.3925 1.3925 0.9343 0.9343
0.9653 0.9653 0.6117 0.6117 0.7098 0.7098 0.7234 0.5477 0.5477 0.5420
0.1198 0.3994 0.3643 0.3643 0.3279 0.2945 0.2945 0.3039 0.2926 0.1649
0.1669 0.1683 0.1882 0.1863 0.1835 0.2669 0.2311 0.2311 0.2409 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14878196
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399672.59469353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43057620
PAW double counting = 61677.80693868 -60056.46344816
entropy T*S EENTRO = 0.00104875
eigenvalues EBANDS = -2579.81684843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58618522 eV
energy without entropy = -417.58723397 energy(sigma->0) = -417.58653481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11462
total energy-change (2. order) :-0.1904372E-01 (-0.6555491E-03)
number of electron 674.0000009 magnetization 0.3197140
augmentation part 200.1926351 magnetization 0.3313952
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.024840 electrons x Angstroem
Tr[quadrupol] -14400.768580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.665403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28781E-01 rms(broyden)= 0.28778E-01
rms(prec ) = 0.29598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
22.8007 5.5333 2.5961 2.5961 2.7338 2.1829 1.4588 1.4588 0.9331 0.9331
0.9424 0.9424 0.5961 0.5961 0.7226 0.6792 0.6792 0.6112 0.6112 0.5392
0.5392 0.1225 0.3755 0.3755 0.3307 0.3307 0.2960 0.2960 0.2925 0.2925
0.1649 0.1672 0.1686 0.1882 0.1864 0.1835 0.2641 0.2313 0.2313 0.2411
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31758769
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399692.35955022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43022019
PAW double counting = 61665.96728833 -60044.62710136
entropy T*S EENTRO = 0.00112937
eigenvalues EBANDS = -2558.23626223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60522894 eV
energy without entropy = -417.60635831 energy(sigma->0) = -417.60560540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.2270556E-01 (-0.1032369E-03)
number of electron 674.0000009 magnetization 0.4531843
augmentation part 200.1873399 magnetization 0.4098146
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.031734 electrons x Angstroem
Tr[quadrupol] -14400.513472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.850089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20589E-01 rms(broyden)= 0.20589E-01
rms(prec ) = 0.21391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
22.6851 6.2144 2.5982 2.5982 2.7717 2.3385 1.5989 1.5989 0.9165 0.9165
1.0361 1.0361 1.0154 0.6893 0.6893 0.6060 0.6060 0.6190 0.6190 0.5484
0.5484 0.4197 0.1228 0.3798 0.3582 0.3365 0.3192 0.2946 0.2946 0.2994
0.1649 0.1672 0.1686 0.1882 0.1865 0.1835 0.2880 0.2660 0.2312 0.2312
0.2409 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50226205
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399689.33044670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41823503
PAW double counting = 61671.47026188 -60050.13755565
entropy T*S EENTRO = 0.00100429
eigenvalues EBANDS = -2561.45315473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62793450 eV
energy without entropy = -417.62893880 energy(sigma->0) = -417.62826927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.3763214E-01 (-0.2129480E-03)
number of electron 674.0000009 magnetization 0.0964216
augmentation part 200.1769843 magnetization 0.0235537
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.035600 electrons x Angstroem
Tr[quadrupol] -14400.213794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.059857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23071E-01 rms(broyden)= 0.23071E-01
rms(prec ) = 0.24005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
22.9715 7.0546 2.6081 2.6081 2.9372 2.2508 1.5703 1.5703 1.3486 1.0654
1.0654 0.9252 0.9252 0.7012 0.7012 0.5965 0.5965 0.6213 0.6213 0.6077
0.5327 0.5327 0.1220 0.3791 0.3791 0.3554 0.3269 0.2950 0.2950 0.1650
0.1672 0.1686 0.1882 0.1863 0.1835 0.3072 0.2939 0.2313 0.2313 0.2411
0.2480 0.2785 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71202194
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399686.41735187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40400471
PAW double counting = 61678.51890139 -60057.19727930
entropy T*S EENTRO = 0.00092166
eigenvalues EBANDS = -2564.58824448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66556664 eV
energy without entropy = -417.66648830 energy(sigma->0) = -417.66587386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10844
total energy-change (2. order) :-0.4052397E-01 (-0.9232612E-04)
number of electron 674.0000009 magnetization -0.0699363
augmentation part 200.1764142 magnetization -0.0730267
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.031727 electrons x Angstroem
Tr[quadrupol] -14400.146658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.944536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15019E-01 rms(broyden)= 0.15019E-01
rms(prec ) = 0.15554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
23.1195 8.4612 2.6137 2.6137 2.9531 1.9900 1.9900 1.4301 1.4301 0.9270
0.9270 1.0527 1.0527 0.8369 0.6978 0.6978 0.5832 0.5832 0.6315 0.6315
0.5251 0.5251 0.5261 0.3778 0.3778 0.1325 0.3472 0.3209 0.2963 0.2963
0.1648 0.1687 0.1687 0.1835 0.1882 0.1871 0.2930 0.2930 0.2685 0.2313
0.2313 0.2590 0.2407 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59670933
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399685.32369567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36419072
PAW double counting = 61676.43196212 -60055.11841362
entropy T*S EENTRO = 0.00093657
eigenvalues EBANDS = -2565.55923938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70609061 eV
energy without entropy = -417.70702719 energy(sigma->0) = -417.70640280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.4505760E-01 (-0.5835691E-04)
number of electron 674.0000009 magnetization -0.2546742
augmentation part 200.1770945 magnetization -0.2296010
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.030596 electrons x Angstroem
Tr[quadrupol] -14400.037873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.910891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15019E-01 rms(broyden)= 0.15018E-01
rms(prec ) = 0.15459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
18.2545 7.5051 2.8881 2.8881 2.5381 2.0720 1.7733 1.1164 1.1164 0.9090
0.9090 0.6688 0.6688 0.7468 0.6861 0.6861 0.6485 0.4695 0.4695 0.3838
0.3838 0.3856 0.3676 0.3676 0.1598 0.1646 0.1682 0.1840 0.1872 0.1983
0.2592 0.2592 0.3207 0.2973 0.2912 0.2676 0.2391 0.2427 0.2505 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56306597
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399683.35150299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31552255
PAW double counting = 61674.84696684 -60053.53766946
entropy T*S EENTRO = 0.00090640
eigenvalues EBANDS = -2567.48989683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75114821 eV
energy without entropy = -417.75205461 energy(sigma->0) = -417.75145035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10789
total energy-change (2. order) :-0.3346252E-01 (-0.4744036E-04)
number of electron 674.0000009 magnetization -0.1842536
augmentation part 200.1819141 magnetization -0.1250218
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.025235 electrons x Angstroem
Tr[quadrupol] -14400.004531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.751285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21071E-01 rms(broyden)= 0.21071E-01
rms(prec ) = 0.23032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
18.9705 7.6485 2.8461 2.8461 2.5311 2.0543 2.0543 1.1222 1.1222 0.8752
0.8752 0.6593 0.6593 0.7567 0.7567 0.7207 0.6491 0.5952 0.5952 0.5107
0.3728 0.3728 0.3839 0.3718 0.3390 0.1510 0.1646 0.1680 0.1851 0.1889
0.1889 0.2060 0.3051 0.2858 0.2858 0.2925 0.2674 0.2444 0.2444 0.2419
0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40346850
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399682.21990990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27467171
PAW double counting = 61669.29960601 -60047.98016362
entropy T*S EENTRO = 0.00099155
eigenvalues EBANDS = -2568.46473430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78461074 eV
energy without entropy = -417.78560229 energy(sigma->0) = -417.78494125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.2951377E-01 (-0.3218954E-04)
number of electron 674.0000009 magnetization -0.0715952
augmentation part 200.1800750 magnetization -0.0266087
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.020209 electrons x Angstroem
Tr[quadrupol] -14399.977889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.601647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14125E-01 rms(broyden)= 0.14124E-01
rms(prec ) = 0.16087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
18.9029 8.0011 2.8026 2.8026 2.5273 2.1793 2.1793 1.1521 1.1521 0.9483
0.9483 0.8183 0.8183 0.6923 0.6923 0.7626 0.6564 0.6564 0.5500 0.5500
0.4277 0.3780 0.3780 0.3836 0.3590 0.1534 0.3396 0.1646 0.1681 0.1919
0.1852 0.1865 0.2825 0.2825 0.3047 0.2925 0.2190 0.2674 0.2347 0.2410
0.2452 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25383741
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399682.49155587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25066722
PAW double counting = 61670.07285803 -60048.75319230
entropy T*S EENTRO = 0.00101237
eigenvalues EBANDS = -2568.04921068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81412450 eV
energy without entropy = -417.81513687 energy(sigma->0) = -417.81446196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.2007078E-01 (-0.3158010E-04)
number of electron 674.0000009 magnetization -0.0036304
augmentation part 200.1775257 magnetization 0.0178831
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.013334 electrons x Angstroem
Tr[quadrupol] -14399.997673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.396967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78775E-02 rms(broyden)= 0.78773E-02
rms(prec ) = 0.91604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
19.0276 8.5807 2.7759 2.7759 2.5457 2.2227 2.2227 1.3080 0.9774 0.9774
0.8107 0.8107 0.8756 0.8756 0.7270 0.7270 0.6682 0.6356 0.5646 0.5646
0.5411 0.3860 0.3860 0.3832 0.3653 0.1511 0.3375 0.3375 0.1648 0.1680
0.1842 0.1915 0.1872 0.2897 0.2897 0.3055 0.2913 0.2263 0.2263 0.2659
0.2548 0.2448 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04916367
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399683.78969695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23819727
PAW double counting = 61669.99524541 -60048.66893993
entropy T*S EENTRO = 0.00098794
eigenvalues EBANDS = -2566.56061200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83419528 eV
energy without entropy = -417.83518321 energy(sigma->0) = -417.83452459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) :-0.7283137E-02 (-0.1138816E-04)
number of electron 674.0000009 magnetization 0.0578399
augmentation part 200.1767773 magnetization 0.0638243
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.008561 electrons x Angstroem
Tr[quadrupol] -14400.031244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.254872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53182E-02 rms(broyden)= 0.53180E-02
rms(prec ) = 0.62309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
19.0547 9.1288 2.7155 2.7155 2.4316 2.4316 2.0882 1.5122 1.1018 1.1018
0.9371 0.9371 0.7305 0.7305 0.7624 0.7624 0.6746 0.6746 0.6422 0.5332
0.5332 0.4990 0.3780 0.3780 0.1487 0.3833 0.3577 0.3577 0.1648 0.1681
0.1840 0.1871 0.1905 0.3300 0.3040 0.2844 0.2844 0.2917 0.2201 0.2294
0.2664 0.2549 0.2410 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90707175
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399684.83558769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23429660
PAW double counting = 61669.28498361 -60047.95494171
entropy T*S EENTRO = 0.00097074
eigenvalues EBANDS = -2565.37973103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84147842 eV
energy without entropy = -417.84244916 energy(sigma->0) = -417.84180200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9641
total energy-change (2. order) :-0.4412852E-02 (-0.8693256E-05)
number of electron 674.0000009 magnetization 0.0697780
augmentation part 200.1766973 magnetization 0.0607647
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.004268 electrons x Angstroem
Tr[quadrupol] -14400.067428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.127074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53039E-02 rms(broyden)= 0.53037E-02
rms(prec ) = 0.65280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
11.7392 7.5719 2.4392 1.3955 1.3955 1.8938 1.6501 1.5833 1.5833 0.7285
0.7285 1.0008 0.8274 0.8274 0.6757 0.5050 0.5050 0.5854 0.5854 0.5199
0.5199 0.3780 0.3780 0.1492 0.3394 0.3266 0.1637 0.1674 0.1845 0.1845
0.1962 0.2880 0.2880 0.2966 0.2916 0.2658 0.2495 0.2495 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77927576
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399685.73097012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23086926
PAW double counting = 61668.56415767 -60047.22909347
entropy T*S EENTRO = 0.00097352
eigenvalues EBANDS = -2564.36256319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84589127 eV
energy without entropy = -417.84686479 energy(sigma->0) = -417.84621577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8570
total energy-change (2. order) :-0.3039281E-02 (-0.5453729E-05)
number of electron 674.0000009 magnetization 0.0549493
augmentation part 200.1774073 magnetization 0.0406480
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.000459 electrons x Angstroem
Tr[quadrupol] -14400.124482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.012287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45785E-02 rms(broyden)= 0.45783E-02
rms(prec ) = 0.55244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
11.8602 8.1118 2.3526 2.3526 1.3258 1.3258 1.7697 1.5892 1.5892 0.7699
0.7699 0.9900 0.8714 0.8714 0.7279 0.5067 0.5067 0.6010 0.5794 0.5381
0.5381 0.3917 0.3917 0.1495 0.1637 0.1674 0.1846 0.1846 0.1947 0.3396
0.3298 0.3298 0.2884 0.2884 0.2987 0.2687 0.2657 0.2510 0.2485 0.2414
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63991526
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399686.77560556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22732364
PAW double counting = 61667.75079374 -60046.41386224
entropy T*S EENTRO = 0.00096746
eigenvalues EBANDS = -2563.17992217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84893055 eV
energy without entropy = -417.84989801 energy(sigma->0) = -417.84925304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8017
total energy-change (2. order) :-0.2389844E-02 (-0.3912049E-05)
number of electron 674.0000009 magnetization 0.0228980
augmentation part 200.1778241 magnetization 0.0106925
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.004158 electrons x Angstroem
Tr[quadrupol] -14400.171520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.098987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26892E-02 rms(broyden)= 0.26889E-02
rms(prec ) = 0.31721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
12.1453 8.2235 2.6304 2.6304 1.8188 1.6061 1.6061 1.3144 1.3144 0.7666
0.7666 1.0103 1.0103 0.8197 0.8197 0.6719 0.5028 0.5028 0.5919 0.5919
0.4999 0.4999 0.3819 0.3819 0.1493 0.1637 0.1674 0.1848 0.1848 0.1940
0.3397 0.3263 0.2881 0.2881 0.3070 0.2981 0.2658 0.2404 0.2404 0.2515
0.2487 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55321482
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399687.65243778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22532915
PAW double counting = 61666.85939810 -60045.52071805
entropy T*S EENTRO = 0.00097692
eigenvalues EBANDS = -2562.21854286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85132039 eV
energy without entropy = -417.85229731 energy(sigma->0) = -417.85164603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7952
total energy-change (2. order) :-0.1909720E-02 (-0.4231773E-05)
number of electron 674.0000009 magnetization 0.0234928
augmentation part 200.1782363 magnetization 0.0180360
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.008879 electrons x Angstroem
Tr[quadrupol] -14400.213365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.502789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15126E-02 rms(broyden)= 0.15122E-02
rms(prec ) = 0.17642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
12.6575 8.2264 2.9324 2.5972 2.0514 1.4203 1.4203 1.6170 1.6170 1.0619
1.0619 0.7824 0.7824 0.8447 0.8447 0.7250 0.6025 0.6025 0.5139 0.5139
0.5058 0.5058 0.3910 0.3910 0.3750 0.1488 0.3408 0.1638 0.1674 0.1830
0.1865 0.1946 0.3257 0.2881 0.2881 0.3064 0.2981 0.2658 0.2502 0.2489
0.2405 0.2405 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14941055
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399688.77207846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22424745
PAW double counting = 61666.23032491 -60044.89231451
entropy T*S EENTRO = 0.00097034
eigenvalues EBANDS = -2560.69524971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85323011 eV
energy without entropy = -417.85420045 energy(sigma->0) = -417.85355356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7772
total energy-change (2. order) :-0.1359727E-02 (-0.3599600E-05)
number of electron 674.0000009 magnetization 0.0133695
augmentation part 200.1779835 magnetization 0.0078891
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.012638 electrons x Angstroem
Tr[quadrupol] -14400.236398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.866410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16095E-02 rms(broyden)= 0.16092E-02
rms(prec ) = 0.20405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
13.0489 8.2284 3.4463 2.5022 1.8966 1.7202 1.7202 1.3244 1.3244 1.4298
0.7790 0.7790 0.9954 0.8580 0.8580 0.7985 0.6481 0.6054 0.6054 0.4971
0.4971 0.5133 0.5133 0.3818 0.3818 0.1489 0.1638 0.1674 0.1836 0.1860
0.1940 0.3376 0.3290 0.2895 0.2895 0.3177 0.3065 0.2955 0.2658 0.2491
0.2491 0.2403 0.2403 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78578729
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399689.55837263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22468208
PAW double counting = 61666.48134687 -60045.14442065
entropy T*S EENTRO = 0.00097402
eigenvalues EBANDS = -2559.54604612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85458984 eV
energy without entropy = -417.85556385 energy(sigma->0) = -417.85491451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6878
total energy-change (2. order) :-0.6580098E-03 (-0.1165675E-05)
number of electron 674.0000009 magnetization -0.0041107
augmentation part 200.1778131 magnetization -0.0072204
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.014403 electrons x Angstroem
Tr[quadrupol] -14400.254761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -1.030419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90089E-03 rms(broyden)= 0.90040E-03
rms(prec ) = 0.95173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
11.5449 4.1500 3.5452 2.1114 2.1114 1.1671 1.1671 1.6824 1.1797 1.1797
0.9707 0.9707 0.8179 0.7228 0.7228 0.5961 0.5961 0.5996 0.5996 0.4783
0.1264 0.3985 0.3829 0.3829 0.1662 0.1677 0.1778 0.1912 0.3430 0.3229
0.3078 0.3015 0.2905 0.2746 0.2746 0.2631 0.2474 0.2411 0.2411 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62177728
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.05910662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22519978
PAW double counting = 61666.62232961 -60045.28665608
entropy T*S EENTRO = 0.00098183
eigenvalues EBANDS = -2558.88123296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85524785 eV
energy without entropy = -417.85622968 energy(sigma->0) = -417.85557513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6485
total energy-change (2. order) :-0.4078850E-03 (-0.6078316E-06)
number of electron 674.0000009 magnetization 0.0077256
augmentation part 200.1780188 magnetization 0.0083663
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.015210 electrons x Angstroem
Tr[quadrupol] -14400.267149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.088145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11416E-02 rms(broyden)= 0.11412E-02
rms(prec ) = 0.14817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
11.5605 4.2430 3.5144 2.0973 2.0973 1.1908 1.1908 1.5723 1.5723 0.9517
0.9517 1.1349 0.8951 0.7263 0.7015 0.7015 0.5790 0.5790 0.5737 0.5737
0.1057 0.4318 0.3836 0.3836 0.1661 0.1678 0.1744 0.1898 0.3471 0.3232
0.3102 0.3102 0.2905 0.2727 0.2727 0.2742 0.2644 0.2338 0.2479 0.2413
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56405099
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.29703950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22489567
PAW double counting = 61666.50354358 -60045.16876517
entropy T*S EENTRO = 0.00099528
eigenvalues EBANDS = -2558.58479592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85565573 eV
energy without entropy = -417.85665102 energy(sigma->0) = -417.85598750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5604
total energy-change (2. order) :-0.2123228E-03 (-0.2807084E-06)
number of electron 674.0000009 magnetization 0.0092947
augmentation part 200.1778336 magnetization 0.0073170
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.015130 electrons x Angstroem
Tr[quadrupol] -14400.265635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.037256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68092E-03 rms(broyden)= 0.68036E-03
rms(prec ) = 0.74726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
11.5691 4.6774 3.5946 2.0859 2.0859 1.7811 1.7811 1.1654 1.1654 1.1546
0.9305 0.9305 0.9300 0.7345 0.7345 0.7386 0.5683 0.5683 0.6397 0.5858
0.4380 0.1114 0.3872 0.3726 0.3700 0.1663 0.1673 0.1740 0.1897 0.3269
0.2206 0.3156 0.3040 0.3040 0.2859 0.2725 0.2725 0.2598 0.2598 0.2498
0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61494013
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.30437034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22516399
PAW double counting = 61666.69409713 -60045.35929858
entropy T*S EENTRO = 0.00098473
eigenvalues EBANDS = -2558.62884443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85586806 eV
energy without entropy = -417.85685278 energy(sigma->0) = -417.85619630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4287
total energy-change (2. order) :-0.1680917E-03 (-0.1753216E-06)
number of electron 674.0000009 magnetization 0.0068208
augmentation part 200.1777696 magnetization 0.0046053
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.015328 electrons x Angstroem
Tr[quadrupol] -14400.270245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.005137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62251E-03 rms(broyden)= 0.62191E-03
rms(prec ) = 0.65599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
11.6199 4.9148 3.5895 2.0503 2.0503 1.9325 1.9325 1.2030 1.2030 1.2704
0.9346 0.9346 0.9132 0.9132 0.7604 0.6461 0.6461 0.7052 0.6225 0.5584
0.5584 0.4318 0.1083 0.3806 0.3806 0.1661 0.1678 0.1732 0.1732 0.1883
0.3574 0.3287 0.2382 0.2418 0.2471 0.2503 0.2542 0.3085 0.2653 0.2961
0.2905 0.2861 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64705827
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.41073944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22545696
PAW double counting = 61666.77745615 -60045.44291380
entropy T*S EENTRO = 0.00098439
eigenvalues EBANDS = -2558.55479799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85603615 eV
energy without entropy = -417.85702054 energy(sigma->0) = -417.85636428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3593
total energy-change (2. order) :-0.1160115E-03 (-0.1038558E-06)
number of electron 674.0000009 magnetization 0.0020531
augmentation part 200.1778098 magnetization 0.0004327
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.015569 electrons x Angstroem
Tr[quadrupol] -14400.273038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.020959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53688E-03 rms(broyden)= 0.53621E-03
rms(prec ) = 0.64114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
11.6129 5.0768 3.6489 2.0881 2.0208 2.0208 1.3100 1.3100 1.7046 1.7046
0.9454 0.9454 0.9223 0.9223 0.7539 0.6535 0.6535 0.6881 0.5964 0.5964
0.6010 0.4521 0.0987 0.3989 0.3767 0.3653 0.1662 0.1678 0.1726 0.1726
0.1884 0.3297 0.3297 0.3073 0.3073 0.2872 0.2835 0.2770 0.2644 0.2359
0.2509 0.2447 0.2447 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63123671
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.48766074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22546430
PAW double counting = 61666.73484664 -60045.40023830
entropy T*S EENTRO = 0.00098366
eigenvalues EBANDS = -2558.46224375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85615216 eV
energy without entropy = -417.85713582 energy(sigma->0) = -417.85648005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3709
total energy-change (2. order) :-0.4226434E-04 (-0.8463157E-07)
number of electron 674.0000009 magnetization 0.0018107
augmentation part 200.1779000 magnetization 0.0013067
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.015816 electrons x Angstroem
Tr[quadrupol] -14400.281245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.989921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17370E-03 rms(broyden)= 0.17160E-03
rms(prec ) = 0.20058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
7.4785 5.5072 3.9602 2.0532 2.0532 2.0885 1.7727 0.9431 0.9431 1.2157
1.1226 0.8038 0.8038 0.7325 0.7325 0.6312 0.6312 0.5791 0.4751 0.4751
0.1023 0.4049 0.4049 0.3863 0.1665 0.1712 0.1889 0.1799 0.3392 0.3256
0.3093 0.3093 0.2996 0.2728 0.2728 0.2641 0.2361 0.2516 0.2411 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66227450
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.60200393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22544099
PAW double counting = 61666.63703897 -60045.30236244
entropy T*S EENTRO = 0.00098717
eigenvalues EBANDS = -2558.37902900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85619442 eV
energy without entropy = -417.85718160 energy(sigma->0) = -417.85652348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3319
total energy-change (2. order) :-0.1334748E-04 (-0.5565234E-07)
number of electron 674.0000009 magnetization 0.0013352
augmentation part 200.1779009 magnetization 0.0008754
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015982 electrons x Angstroem
Tr[quadrupol] -14400.288611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.952620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13011E-03 rms(broyden)= 0.12731E-03
rms(prec ) = 0.14768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
8.0947 5.2425 4.1358 2.2261 2.0940 2.0940 1.7962 0.9330 0.9330 1.2645
1.1515 0.9764 0.8324 0.7309 0.7309 0.5953 0.5953 0.6005 0.6005 0.4746
0.4746 0.1051 0.3953 0.3953 0.3976 0.1665 0.1715 0.1805 0.1890 0.3392
0.3236 0.3093 0.3093 0.2342 0.2413 0.2447 0.2505 0.2828 0.2685 0.2685
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69957455
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.71989088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22562184
PAW double counting = 61666.61139747 -60045.27659968
entropy T*S EENTRO = 0.00098803
eigenvalues EBANDS = -2558.29875841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85620777 eV
energy without entropy = -417.85719580 energy(sigma->0) = -417.85653712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.5694455E-05 (-0.3025711E-07)
number of electron 674.0000009 magnetization 0.0013352
augmentation part 200.1779009 magnetization 0.0008754
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.016067 electrons x Angstroem
Tr[quadrupol] -14400.290098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.957727 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69446780
Ewald energy TEWEN = 349800.95082600
-Hartree energ DENC = -399690.75747978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22563822
PAW double counting = 61666.60254539 -60045.26772628
entropy T*S EENTRO = 0.00098578
eigenvalues EBANDS = -2558.25609252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85620208 eV
energy without entropy = -417.85718786 energy(sigma->0) = -417.85653067
--------------------------------------------------------------------------------------------------------
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 -73.8845 2 -73.8817 3 -73.8871 4 -73.8739 5 -73.8847
6 -73.8605 7 -73.8791 8 -73.8840 9 -73.8596 10 -73.8759
11 -73.8749 12 -73.8759 13 -73.8622 14 -73.8717 15 -73.8781
16 -73.8638 17 -74.4023 18 -74.3991 19 -74.4111 20 -74.3992
21 -74.3989 22 -74.4032 23 -74.3987 24 -74.3763 25 -74.4046
26 -74.4106 27 -74.3965 28 -74.3780 29 -74.4170 30 -74.4048
31 -74.3723 32 -74.4097 33 -74.4075 34 -74.3854 35 -74.4222
36 -74.3988 37 -74.3891 38 -74.3992 39 -74.3990 40 -74.3923
41 -74.4004 42 -74.4133 43 -74.4109 44 -74.3991 45 -74.3979
46 -74.4033 47 -74.4010 48 -74.3894 49 -73.9871 50 -73.8592
51 -74.1506 52 -73.8713 53 -73.8803 54 -73.8988 55 -73.8757
56 -73.9076 57 -73.8643 58 -73.8746 59 -73.8908 60 -73.9015
61 -73.9081 62 -73.8863 63 -73.9159 64 -73.9045 65 -40.8630
66 -40.6516 67 -39.8433 68 -40.5017 69 -77.5444 70 -77.0857
71 -76.0917 72 -76.4234 73 -94.6168
E-fermi : -0.2308 XC(G=0): -5.1694 alpha+bet : -5.3852
Fermi energy: -0.2308182565
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0892 1.00000
2 -21.9954 1.00000
3 -21.3859 1.00000
4 -20.5156 1.00000
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321 -0.3604 1.00076
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326 -0.1971 0.04942
327 -0.1920 0.01639
328 -0.1896 0.00406
329 -0.1861 -0.01040
330 -0.1848 -0.01483
331 -0.1834 -0.01896
332 -0.1817 -0.02328
333 -0.1797 -0.02731
334 -0.1751 -0.03330
335 -0.1584 -0.02991
336 -0.1331 -0.00923
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351 0.0764 -0.00000
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355 0.3452 -0.00000
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366 1.8325 0.00000
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370 1.8388 0.00000
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373 2.1329 0.00000
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384 2.3856 0.00000
385 2.4128 0.00000
386 2.5052 0.00000
387 2.5088 0.00000
388 2.5347 0.00000
389 2.8399 0.00000
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393 3.4664 0.00000
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395 3.4813 0.00000
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397 3.5703 0.00000
398 4.1893 0.00000
399 4.2760 0.00000
400 4.3440 0.00000
401 4.4468 0.00000
402 4.4611 0.00000
403 4.5465 0.00000
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405 5.1453 0.00000
406 5.2550 0.00000
407 5.2650 0.00000
408 5.2985 0.00000
409 5.3124 0.00000
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411 5.3832 0.00000
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413 5.4795 0.00000
414 5.5348 0.00000
415 5.6550 0.00000
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420 5.9111 0.00000
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427 6.4018 0.00000
428 6.4196 0.00000
429 6.4599 0.00000
430 6.5396 0.00000
431 6.7234 0.00000
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soft charge-density along one line, spin component 1
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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) -37.63332
E6 (eV) : -19.8881
E8 (eV) : -17.7452
% 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 385466.07359384722.41011************ -242.80105 213.35807 156.25322
Hartree395656.86855395047.46243************ -114.65816 157.16821 176.77965
E(xc) -2990.18655 -2990.76800 -3010.00873 -0.50204 0.19830 -0.18809
Local ************************799213.21820 332.87886 -365.01744 -338.67021
n-local 307.35387 308.47438 242.45427 -0.58397 -0.08495 -0.42114
augment 3336.09187 3336.51606 3451.21636 0.99067 -0.62631 0.21563
Kinetic 9849.21551 9852.79670 10176.23140 23.93722 -5.10505 6.86912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60744 -39.54331 -26.57840 0.00391 -0.01651 -0.03539
-------------------------------------------------------------------------------------
Total -69.05270 -66.73792 -0.87657 -0.73455 -0.12569 0.80278
in kB -35.77324 -34.57405 -0.45411 -0.38054 -0.06512 0.41589
external pressure = -23.60 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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0.483E-01 0.103E+01 0.286E+04 -.625E-01 -.977E+00 -.286E+04 0.135E-01 -.521E-01 -.105E+01 0.135E-02 -.879E-03 -.423E-03
0.518E+00 0.180E+01 0.286E+04 -.511E+00 -.174E+01 -.286E+04 -.785E-02 -.596E-01 -.103E+01 0.201E-02 0.940E-03 -.924E-03
0.422E+00 0.222E+00 0.286E+04 -.415E+00 -.213E+00 -.286E+04 -.827E-02 -.672E-02 -.105E+01 0.254E-02 -.562E-03 -.204E-02
0.880E+00 0.785E+00 0.287E+04 -.904E+00 -.754E+00 -.286E+04 0.251E-01 -.341E-01 -.105E+01 -.570E-03 0.171E-02 -.840E-03
0.104E+01 -.334E+00 0.286E+04 -.999E+00 0.294E+00 -.286E+04 -.480E-01 0.431E-01 -.104E+01 0.171E-02 -.691E-03 -.208E-02
0.115E+01 0.345E+00 0.287E+04 -.115E+01 -.372E+00 -.286E+04 -.975E-02 0.274E-01 -.103E+01 0.123E-03 0.137E-02 -.242E-02
0.172E+01 -.233E+00 0.286E+04 -.167E+01 0.215E+00 -.286E+04 -.500E-01 0.179E-01 -.103E+01 0.943E-03 0.594E-03 -.308E-02
0.134E+01 0.658E+00 0.286E+04 -.135E+01 -.655E+00 -.286E+04 0.292E-02 -.342E-02 -.947E+00 0.209E-03 0.233E-02 -.207E-02
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0.488E+01 -.820E+00 0.105E+04 -.488E+01 0.802E+00 -.105E+04 -.166E-01 0.221E-01 -.447E+00 0.925E-03 0.235E-02 -.626E-02
-.588E+00 0.207E+01 0.106E+04 0.563E+00 -.206E+01 -.106E+04 0.260E-01 -.912E-02 -.430E+00 0.145E-02 -.652E-03 -.676E-02
0.333E+01 0.489E+01 0.105E+04 -.332E+01 -.486E+01 -.105E+04 -.182E-01 -.450E-01 -.483E+00 -.894E-03 0.159E-02 -.661E-02
0.839E+00 -.431E+00 0.106E+04 -.812E+00 0.473E+00 -.106E+04 -.240E-01 -.366E-01 -.414E+00 -.350E-02 -.793E-03 -.662E-02
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0.107E+00 -.156E+01 0.106E+04 -.131E+00 0.154E+01 -.106E+04 0.404E-01 0.228E-01 -.399E+00 -.921E-03 0.341E-02 -.696E-02
0.214E+01 -.373E+01 0.106E+04 -.216E+01 0.367E+01 -.106E+04 0.194E-01 0.652E-01 -.437E+00 0.968E-03 0.107E-02 -.616E-02
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0.536E-01 0.164E+01 0.106E+04 -.699E-01 -.162E+01 -.106E+04 0.762E-02 -.218E-01 -.443E+00 0.333E-02 -.205E-02 -.650E-02
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-.365E+00 -.134E+01 0.106E+04 0.382E+00 0.136E+01 -.106E+04 -.333E-02 -.245E-01 -.419E+00 -.128E-02 -.211E-02 -.653E-02
0.332E+01 0.142E+02 -.757E+03 -.351E+01 -.141E+02 0.757E+03 0.193E+00 -.816E-01 0.148E+00 -.725E-03 0.176E-02 -.666E-02
0.117E+02 -.122E+02 -.766E+03 -.118E+02 0.121E+02 0.765E+03 0.976E-02 0.111E+00 0.280E+00 -.313E-03 0.269E-02 -.780E-02
0.168E+02 0.966E+01 -.797E+03 -.165E+02 -.949E+01 0.797E+03 -.304E+00 -.170E+00 0.831E-02 -.734E-03 0.118E-02 -.631E-02
0.648E+01 -.559E+01 -.779E+03 -.648E+01 0.559E+01 0.778E+03 -.101E-01 0.103E-01 0.427E+00 0.228E-02 0.618E-03 -.681E-02
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-.104E+01 -.110E+01 -.785E+03 0.106E+01 0.111E+01 0.785E+03 -.216E-01 -.161E-02 0.464E+00 0.171E-02 -.687E-03 -.610E-02
0.413E+01 0.119E+02 -.781E+03 -.413E+01 -.120E+02 0.781E+03 0.428E-02 0.149E-01 0.424E+00 -.140E-02 -.404E-04 -.575E-02
0.550E+01 -.606E+01 -.775E+03 -.546E+01 0.607E+01 0.775E+03 -.445E-01 -.481E-02 0.518E+00 0.283E-02 -.810E-03 -.787E-02
-.115E+02 -.795E+01 -.771E+03 0.115E+02 0.794E+01 0.770E+03 -.567E-02 0.205E-01 0.450E+00 0.144E-03 -.107E-03 -.654E-02
-.144E+02 0.104E+02 -.747E+03 0.144E+02 -.105E+02 0.746E+03 0.170E-02 0.806E-01 0.471E+00 0.797E-03 -.705E-03 -.725E-02
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-.377E+01 0.427E+01 -.776E+03 0.381E+01 -.432E+01 0.776E+03 -.414E-01 0.592E-01 0.519E+00 0.660E-03 -.132E-02 -.687E-02
-.560E+01 -.919E+01 -.776E+03 0.559E+01 0.920E+01 0.776E+03 0.552E-02 -.102E-01 0.477E+00 -.284E-02 0.308E-03 -.665E-02
0.176E+01 0.167E+01 -.783E+03 -.179E+01 -.163E+01 0.783E+03 0.301E-01 -.365E-01 0.486E+00 -.210E-02 -.128E-02 -.700E-02
0.107E+01 -.147E+02 -.763E+03 -.113E+01 0.148E+02 0.762E+03 0.652E-01 -.404E-01 0.559E+00 -.170E-02 0.193E-03 -.843E-02
-.371E+01 0.476E+01 -.785E+03 0.371E+01 -.476E+01 0.784E+03 -.265E-02 0.648E-02 0.391E+00 0.128E-02 -.258E-02 -.781E-02
-.298E+02 0.250E+02 -.240E+04 0.302E+02 -.252E+02 0.240E+04 -.370E+00 0.179E+00 0.173E+01 -.582E-03 0.554E-03 -.196E-02
0.926E+01 0.775E+02 -.257E+04 -.915E+01 -.778E+02 0.257E+04 -.115E+00 0.333E+00 0.992E+00 -.481E-03 -.301E-03 -.111E-02
0.623E+02 0.321E+02 -.246E+04 -.626E+02 -.324E+02 0.246E+04 0.318E+00 0.291E+00 0.221E+01 -.996E-03 0.985E-03 -.204E-02
-.302E+02 0.580E+02 -.259E+04 0.302E+02 -.581E+02 0.259E+04 -.113E-01 0.427E-01 0.636E+00 0.104E-02 -.134E-02 -.209E-02
0.115E+02 -.851E+02 -.251E+04 -.114E+02 0.856E+02 0.251E+04 -.149E+00 -.455E+00 0.842E+00 -.123E-02 0.137E-02 -.347E-02
0.501E+01 -.212E+02 -.263E+04 -.503E+01 0.213E+02 0.263E+04 0.174E-01 -.163E-01 0.909E+00 0.505E-03 -.729E-03 -.365E-02
0.441E+02 -.480E+02 -.258E+04 -.443E+02 0.483E+02 0.258E+04 0.142E+00 -.255E+00 0.725E+00 0.752E-03 0.422E-03 -.317E-02
0.243E+01 0.105E+02 -.263E+04 -.244E+01 -.106E+02 0.263E+04 0.355E-03 0.363E-01 0.953E+00 0.125E-02 -.890E-03 -.196E-02
0.295E+02 0.391E+02 -.262E+04 -.296E+02 -.394E+02 0.262E+04 0.134E+00 0.291E+00 0.113E+01 -.100E-02 -.753E-04 -.163E-02
0.324E+02 0.848E+01 -.261E+04 -.328E+02 -.849E+01 0.260E+04 0.316E+00 0.738E-02 0.108E+01 0.643E-03 0.560E-04 -.199E-02
-.917E+01 0.182E+02 -.263E+04 0.917E+01 -.182E+02 0.263E+04 0.546E-02 0.102E-01 0.955E+00 0.455E-03 -.111E-02 -.257E-02
-.582E+02 0.114E+02 -.257E+04 0.583E+02 -.114E+02 0.257E+04 -.108E+00 -.561E-02 0.745E+00 0.981E-03 -.349E-03 -.177E-02
-.598E+01 -.185E+00 -.263E+04 0.598E+01 0.157E+00 0.263E+04 -.106E-01 0.263E-01 0.976E+00 -.589E-03 0.436E-04 -.122E-02
-.445E+02 -.629E+02 -.256E+04 0.446E+02 0.629E+02 0.256E+04 -.368E-01 0.352E-01 0.403E+00 -.615E-03 0.103E-02 -.198E-02
-.127E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.489E-01 0.121E-02 0.950E+00 -.116E-02 0.225E-03 -.287E-02
-.127E+02 -.230E+02 -.262E+04 0.127E+02 0.230E+02 0.262E+04 0.205E-01 -.330E-03 0.972E+00 0.110E-02 0.517E-04 -.162E-02
-.542E+02 0.817E+02 -.279E+03 0.585E+02 -.878E+02 0.278E+03 -.448E+01 0.638E+01 0.137E+01 0.121E-04 -.937E-04 0.235E-03
-.483E+02 -.711E+02 -.265E+03 0.517E+02 0.767E+02 0.262E+03 -.370E+01 -.594E+01 0.298E+01 -.642E-05 0.636E-04 0.172E-03
-.397E+02 0.407E+01 -.313E+03 0.465E+02 -.430E+01 0.314E+03 -.714E+01 0.146E+00 -.123E+01 -.770E-04 0.536E-06 0.193E-03
0.426E+02 -.845E+02 -.320E+03 -.452E+02 0.919E+02 0.320E+03 0.256E+01 -.761E+01 -.877E+00 -.907E-04 0.797E-04 0.195E-03
-.652E+00 0.314E+02 -.173E+04 -.332E+02 -.295E+02 0.174E+04 0.343E+02 -.179E+01 -.192E+02 -.269E-03 -.974E-04 0.126E-02
0.144E+03 0.524E+02 -.187E+04 -.167E+03 -.881E+02 0.187E+04 0.231E+02 0.358E+02 0.296E-01 -.473E-03 0.652E-04 0.109E-02
-.308E+03 0.294E+02 -.144E+04 0.354E+03 -.296E+02 0.143E+04 -.470E+02 0.115E+00 0.801E+01 0.562E-03 -.243E-03 0.257E-02
0.145E+03 -.251E+03 -.144E+04 -.170E+03 0.295E+03 0.145E+04 0.238E+02 -.440E+02 -.828E+01 -.329E-03 0.457E-03 0.260E-02
0.851E+02 0.209E+03 -.148E+04 -.890E+02 -.216E+03 0.148E+04 0.574E+01 0.604E+01 -.216E+01 -.300E-04 -.402E-03 0.248E-02
-----------------------------------------------------------------------------------------------
-.271E+02 0.105E+02 0.205E+02 -.242E-12 0.540E-12 -.432E-11 0.271E+02 -.105E+02 -.202E+02 -.640E-03 -.226E-03 -.277E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06423 6.39257 29.04181 -0.000379 0.001276 0.010969
9.67944 8.79115 29.04031 0.000102 -0.001298 0.011739
8.29447 6.39284 29.04046 0.001298 0.002405 0.005965
6.90745 8.79328 29.03581 -0.001098 0.001308 0.000697
12.45088 3.99095 29.04802 0.004573 0.000466 0.026239
11.06436 1.59163 29.03998 0.003320 0.003379 0.005705
9.67984 3.99057 29.03799 0.000933 -0.003382 0.002359
2.75023 1.59204 29.04918 0.000782 0.003284 0.020448
15.22164 8.79436 29.03639 0.000670 -0.003471 0.007593
13.83553 6.39250 29.04341 0.000742 -0.002612 0.024335
12.45073 8.79207 29.03812 0.001839 0.001318 0.007981
5.52129 6.39290 29.04016 -0.000176 -0.001840 0.018633
8.29489 1.58971 29.03911 -0.001776 0.003030 0.004315
6.90793 3.99040 29.04048 -0.002505 0.001683 0.019809
5.52152 1.58983 29.04645 -0.001743 0.000669 0.020195
4.13467 3.99058 29.04642 -0.001368 0.001911 0.018601
12.45102 7.18893 2.28670 0.007544 0.000846 -0.064030
11.06779 4.79133 2.28670 0.006437 -0.006449 -0.067478
9.68068 7.19047 2.28997 0.002788 0.001826 -0.063076
13.84211 4.78756 2.30206 -0.011403 0.007094 -0.064924
11.06413 9.59057 2.28731 0.003479 0.002984 -0.064065
4.13654 2.39537 2.30461 -0.002090 -0.014802 -0.068442
8.29708 9.59282 2.28492 -0.001185 0.004608 -0.066215
12.46298 2.39594 2.29910 -0.001492 0.000495 -0.060495
8.29528 4.79093 2.28015 -0.002928 -0.006061 -0.067009
6.90953 7.19252 2.28039 -0.003360 0.000761 -0.061242
5.51907 4.78888 2.29011 0.016268 0.007012 -0.073995
15.22278 7.18658 2.28336 0.001210 0.006512 -0.070007
9.68311 2.38952 2.28580 0.003687 0.012422 -0.060972
13.83806 9.59353 2.28475 -0.005457 -0.004425 -0.066754
6.90232 2.39220 2.28715 0.004014 0.002124 -0.070349
16.61084 9.59605 2.28084 0.012229 -0.002066 -0.069760
5.51138 3.19080 4.55230 0.003382 -0.000137 0.055490
4.13845 5.58566 4.55223 0.004313 0.013847 0.077012
2.76688 3.19619 4.58250 -0.011068 -0.001435 0.075471
12.45097 5.58731 4.54411 -0.004497 0.006220 0.055781
6.91154 0.78962 4.53736 0.004485 0.003215 0.038515
11.06992 7.98837 4.53901 0.003664 0.006005 0.041745
4.13642 0.78383 4.54502 -0.003785 -0.005035 0.051897
13.84215 7.99200 4.53109 -0.000541 0.005421 0.037330
9.68259 5.58329 4.53872 -0.005723 0.001686 0.048882
8.29947 3.18111 4.52523 0.005437 -0.000351 0.012879
6.91386 5.59436 4.52536 0.003818 0.013310 0.032433
11.07305 3.18419 4.53764 -0.004550 0.006123 0.046935
8.29398 7.99146 4.53528 -0.003133 -0.002857 0.049043
1.36726 0.79233 4.53791 -0.002214 0.000767 0.039463
5.52098 7.99763 4.52291 0.001793 0.001366 0.037177
9.68364 0.78912 4.54194 -0.000762 0.003529 0.038137
6.92283 3.98229 6.77393 -0.007873 -0.003957 -0.013682
5.52725 1.56511 6.83525 0.002072 -0.000593 -0.003614
4.12307 3.98621 6.90206 -0.004246 0.004833 -0.004443
8.29842 1.58003 6.84680 -0.002206 -0.001841 0.006044
5.53505 6.40937 6.81045 -0.012384 0.001266 0.006255
15.22574 8.78964 6.83752 -0.002567 0.004330 -0.003827
13.82601 6.40389 6.83040 0.004449 0.001276 0.000249
12.45411 8.78439 6.83883 -0.001051 0.009964 -0.004287
2.74490 1.56612 6.84686 -0.006306 0.000103 -0.000908
12.43207 3.98604 6.84600 -0.011460 0.003279 -0.003610
11.06596 1.58210 6.84347 -0.005630 0.007979 -0.002810
9.68536 3.98325 6.83868 0.008393 0.010073 0.009205
9.68210 8.77964 6.84115 -0.006465 -0.002091 -0.007009
8.30292 6.38794 6.84321 -0.002647 0.005832 0.016993
6.91179 8.78556 6.83439 -0.002008 -0.002075 -0.006487
11.06405 6.38619 6.84295 -0.010641 0.001525 -0.008574
7.51804 3.44585 9.38430 -0.225094 0.275227 -0.040885
7.44668 5.00013 9.16667 -0.210092 -0.327908 0.131337
5.25467 4.26355 9.34798 -0.344737 -0.083280 -0.130677
3.97469 5.18793 9.28517 -0.016201 -0.211194 -0.030837
6.94468 4.23303 9.56402 0.376527 0.021508 -0.342375
4.26094 4.25236 9.17813 0.234269 0.156254 0.052183
8.64646 4.39270 11.76789 -1.258138 -0.139608 0.452298
6.53762 5.63037 12.23628 -0.424807 0.539443 0.078658
7.18867 4.36681 12.01726 1.903269 -0.343022 -0.034160
-----------------------------------------------------------------------------------
total drift: 0.000292 0.000215 -0.003221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4895259267 eV
energy without entropy= -455.4905117113 energy(sigma->0) = -455.48985452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.790
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.374 0.213 7.204 7.792
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.203 7.791
12 0.375 0.213 7.203 7.790
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.836
20 0.365 0.273 7.197 7.836
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.273 7.198 7.837
24 0.365 0.272 7.201 7.838
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.201 7.838
32 0.365 0.273 7.196 7.835
33 0.366 0.276 7.197 7.839
34 0.365 0.273 7.199 7.837
35 0.366 0.275 7.192 7.834
36 0.366 0.273 7.198 7.837
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.274 7.199 7.838
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.199 7.837
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.375 0.225 7.214 7.814
50 0.374 0.213 7.211 7.798
51 0.353 0.233 7.174 7.760
52 0.376 0.215 7.205 7.797
53 0.376 0.216 7.214 7.806
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.794
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 7.797
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.217 7.199 7.793
64 0.376 0.216 7.200 7.792
65 1.143 0.608 0.341 2.092
66 1.129 0.608 0.334 2.071
67 1.128 0.682 0.330 2.140
68 1.161 0.616 0.344 2.122
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.620 0.000 0.776
72 0.155 0.625 0.000 0.780
73 0.523 0.693 0.108 1.324
--------------------------------------------------
tot 29.38 21.37 462.29 513.03
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): 6429.563
User time (sec): 5087.688
System time (sec): 1341.875
Elapsed time (sec): 6431.905
Maximum memory used (kb): 215996.
Average memory used (kb): N/A
Minor page faults: 227739
Major page faults: 8
Voluntary context switches: 3510