iterations/neb3_max1_image02_iter24_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 2024.10.15 14:13:11
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 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81
19 2.81
2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.81
19 2.81
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.81
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.81 23 2.81
26 2.81
5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81
20 2.82
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81
24 2.83
7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.81 29 2.81
18 2.81
8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.80 24 2.81
22 2.82
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81
28 2.82
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.82
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81
17 2.81
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80
27 2.82
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.81 29 2.81
31 2.82
14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.81
27 2.82
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.81
22 2.82
16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.81 22 2.82
20 2.82
17 0.750 0.750 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.81 11 2.81
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.78 5 2.80 1 2.81 7 2.81
19 0.500 0.750 0.079- 45 2.75 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.001 0.499 0.079- 36 2.75 22 2.76 24 2.76 27 2.76 34 2.76 28 2.76 35 2.77 18 2.78
17 2.78 16 2.82 5 2.82 10 2.82
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 15 2.81 2 2.81 11 2.81
22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77
21 2.78 16 2.82 8 2.82 15 2.82
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.80 2 2.80 4 2.81
24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.81 5 2.81 6 2.83
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 14 2.80 3 2.80 7 2.81
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 12 2.80 3 2.80 4 2.81
27 0.250 0.500 0.079- 43 2.75 20 2.76 33 2.76 34 2.76 22 2.76 28 2.76 31 2.76 25 2.78
26 2.78 16 2.81 14 2.82 12 2.82
28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 17 2.77 26 2.77 34 2.77 30 2.78
32 2.78 10 2.80 12 2.80 9 2.82
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.81 13 2.81 7 2.81
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.81 13 2.81 11 2.81
31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.76 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.81 13 2.82
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.81 9 2.81 4 2.81
33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.76 31 2.77 39 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.76 43 2.77 36 2.77 28 2.77 40 2.78
47 2.78 53 2.78 55 2.79 51 2.82
35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78
46 2.78 58 2.78 57 2.79 51 2.80
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 19 2.76 17 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.79 61 2.79 64 2.80
39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77
34 2.78 55 2.79 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 19 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.80
42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 37 2.76 48 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 27 2.75 25 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.79 62 2.81
46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 29 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.61 60 2.75 42 2.76 52 2.76 33 2.76 62 2.77 43 2.77 53 2.79
50 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.80 33 2.82 34 2.82
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.79
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.79 58 2.79 36 2.79 53 2.79 40 2.79
51 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.79 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 35 2.79 39 2.79 50 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.80
57 2.80
59 0.917 0.165 0.235- 52 2.77 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.79 45 2.79
39 2.80
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.80 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.80 41 2.80
38 2.80
65 0.478 0.352 0.330- 69 0.99 66 1.60 67 2.22
66 0.398 0.513 0.316- 69 1.02 65 1.60 67 2.24 49 2.61
67 0.250 0.432 0.323- 70 1.02 69 1.56 68 1.59 65 2.22 66 2.24 51 2.70
68 0.085 0.513 0.321- 70 0.97 67 1.59 51 2.65
69 0.386 0.439 0.332- 65 0.99 66 1.02 67 1.56
70 0.166 0.422 0.314- 68 0.97 67 1.02
71 0.529 0.471 0.405-
72 0.286 0.597 0.427-
73 0.409 0.463 0.420-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666450400 0.666748210 0.999138570
0.416629820 0.916563600 0.999124250
0.416625340 0.666755190 0.999142220
0.166539470 0.916706020 0.998972030
0.916535950 0.416591960 0.999211160
0.916407250 0.166591760 0.998990010
0.666613650 0.416587020 0.998989630
0.166486270 0.166668370 0.999188490
0.916424290 0.916924820 0.999017170
0.916453640 0.666812750 0.999199180
0.666582040 0.916709560 0.999008220
0.166532040 0.666806190 0.999190170
0.666834070 0.166559650 0.998989770
0.416709420 0.416632270 0.999185260
0.416712440 0.166568610 0.999196610
0.166539450 0.416664130 0.999110190
0.750091370 0.749602800 0.078515540
0.750120270 0.500010020 0.078481080
0.500056110 0.749830600 0.078735140
0.000740930 0.499398470 0.079059220
0.499797350 0.999863550 0.078493850
0.249449640 0.250499810 0.078973570
0.250168000 0.999979480 0.078432970
0.000699130 0.250512030 0.078780620
0.499966060 0.500085600 0.078427780
0.250116950 0.749917900 0.078466300
0.249602840 0.499533040 0.078844970
0.000443170 0.748931350 0.078606160
0.750388900 0.249636210 0.078470880
0.750048730 0.000072310 0.078467000
0.499062710 0.250253890 0.078576860
0.999917060 0.000141610 0.078398860
0.332576170 0.333071930 0.156363170
0.084117500 0.582096960 0.156595610
0.084363840 0.333424280 0.156904810
0.833551210 0.582838690 0.156011640
0.583978140 0.082988900 0.155749490
0.583973040 0.832855520 0.155863960
0.333840380 0.082418260 0.155930160
0.833970430 0.832900010 0.155707690
0.583888920 0.582359950 0.155976010
0.584397270 0.332115600 0.155524310
0.333749030 0.583158830 0.155764700
0.834097870 0.332500810 0.155763230
0.333461330 0.832822440 0.155909350
0.083389260 0.083045500 0.155718480
0.083171780 0.833179000 0.155623100
0.833794660 0.082779850 0.156059980
0.419711500 0.415197110 0.233354710
0.419395190 0.163217750 0.234559780
0.167770790 0.414645980 0.236531990
0.668052850 0.165099410 0.235205250
0.167638180 0.667188290 0.234495540
0.917461780 0.915676040 0.234920730
0.915869760 0.666911710 0.234729830
0.667789000 0.915239630 0.234824910
0.167845010 0.163334570 0.234661640
0.915647910 0.415592270 0.234753520
0.917408860 0.165262070 0.234945760
0.667820080 0.415377450 0.235010100
0.417886760 0.914684580 0.234869400
0.417824890 0.665508670 0.235384450
0.167639680 0.915240880 0.234788730
0.667108900 0.665564070 0.234952800
0.477746140 0.352369330 0.329925630
0.398057280 0.513459270 0.316340340
0.250471130 0.431894500 0.322613870
0.085381530 0.512572220 0.320981630
0.385570360 0.438706810 0.332218310
0.166459440 0.422371170 0.314041850
0.529317570 0.470618520 0.405269630
0.285553770 0.597376050 0.427498260
0.408670220 0.463495770 0.420053320
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 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)
0.66645040 0.66674821 0.99913857
0.41662982 0.91656360 0.99912425
0.41662534 0.66675519 0.99914222
0.16653947 0.91670602 0.99897203
0.91653595 0.41659196 0.99921116
0.91640725 0.16659176 0.99899001
0.66661365 0.41658702 0.99898963
0.16648627 0.16666837 0.99918849
0.91642429 0.91692482 0.99901717
0.91645364 0.66681275 0.99919918
0.66658204 0.91670956 0.99900822
0.16653204 0.66680619 0.99919017
0.66683407 0.16655965 0.99898977
0.41670942 0.41663227 0.99918526
0.41671244 0.16656861 0.99919661
0.16653945 0.41666413 0.99911019
0.75009137 0.74960280 0.07851554
0.75012027 0.50001002 0.07848108
0.50005611 0.74983060 0.07873514
0.00074093 0.49939847 0.07905922
0.49979735 0.99986355 0.07849385
0.24944964 0.25049981 0.07897357
0.25016800 0.99997948 0.07843297
0.00069913 0.25051203 0.07878062
0.49996606 0.50008560 0.07842778
0.25011695 0.74991790 0.07846630
0.24960284 0.49953304 0.07884497
0.00044317 0.74893135 0.07860616
0.75038890 0.24963621 0.07847088
0.75004873 0.00007231 0.07846700
0.49906271 0.25025389 0.07857686
0.99991706 0.00014161 0.07839886
0.33257617 0.33307193 0.15636317
0.08411750 0.58209696 0.15659561
0.08436384 0.33342428 0.15690481
0.83355121 0.58283869 0.15601164
0.58397814 0.08298890 0.15574949
0.58397304 0.83285552 0.15586396
0.33384038 0.08241826 0.15593016
0.83397043 0.83290001 0.15570769
0.58388892 0.58235995 0.15597601
0.58439727 0.33211560 0.15552431
0.33374903 0.58315883 0.15576470
0.83409787 0.33250081 0.15576323
0.33346133 0.83282244 0.15590935
0.08338926 0.08304550 0.15571848
0.08317178 0.83317900 0.15562310
0.83379466 0.08277985 0.15605998
0.41971150 0.41519711 0.23335471
0.41939519 0.16321775 0.23455978
0.16777079 0.41464598 0.23653199
0.66805285 0.16509941 0.23520525
0.16763818 0.66718829 0.23449554
0.91746178 0.91567604 0.23492073
0.91586976 0.66691171 0.23472983
0.66778900 0.91523963 0.23482491
0.16784501 0.16333457 0.23466164
0.91564791 0.41559227 0.23475352
0.91740886 0.16526207 0.23494576
0.66782008 0.41537745 0.23501010
0.41788676 0.91468458 0.23486940
0.41782489 0.66550867 0.23538445
0.16763968 0.91524088 0.23478873
0.66710890 0.66556407 0.23495280
0.47774614 0.35236933 0.32992563
0.39805728 0.51345927 0.31634034
0.25047113 0.43189450 0.32261387
0.08538153 0.51257222 0.32098163
0.38557036 0.43870681 0.33221831
0.16645944 0.42237117 0.31404185
0.52931757 0.47061852 0.40526963
0.28555377 0.59737605 0.42749826
0.40867022 0.46349577 0.42005332
position of ions in cartesian coordinates (Angst):
11.08495430 6.40180764 29.02738339
9.70005764 8.80041936 29.02696736
8.31520754 6.40187466 29.02748943
6.92812044 8.80178681 29.02254500
12.47089912 3.99992314 29.02949231
11.08360863 1.59953696 29.02306737
9.70000819 3.99987571 29.02305633
2.76973440 1.60027253 29.02883369
15.24323135 8.80388763 29.02385643
13.85707300 6.40242732 29.02914426
12.47206203 8.80182080 29.02359641
5.54273085 6.40236434 29.02888250
8.31643774 1.59922865 29.02306039
6.92959583 4.00031018 29.02873985
5.54341391 1.59931468 29.02906959
4.15616300 4.00061608 29.02655889
12.47157365 7.19733906 2.28106566
11.08828897 4.80086473 2.28006451
9.70072053 7.19952629 2.28744557
2.77660507 4.79499291 2.29686087
11.08389684 9.60022692 2.28043551
4.15425639 2.40518321 2.29437254
8.31692385 9.60134003 2.27866680
1.39645210 2.40530054 2.28876687
8.31527323 4.80159042 2.27851602
6.93015400 7.20036450 2.27963512
5.53645816 4.79628499 2.29063640
4.15657687 7.19089210 2.28369839
9.70333254 2.39689132 2.27976818
8.31611611 0.00069429 2.27965546
6.92032829 2.40282200 2.28284715
11.08676546 0.00135967 2.27767583
5.53360633 3.19800248 4.54272693
4.15942770 5.58902553 4.54947987
2.78365428 3.20138558 4.55846287
12.47243605 5.59614728 4.53251413
6.93455206 0.79682100 4.52489804
11.09134363 7.99669313 4.52822367
4.15813641 0.79134198 4.53014694
13.86328632 7.99712030 4.52368365
9.70180133 5.59155064 4.53147899
8.32022032 3.18882024 4.51835602
6.93295394 5.59922111 4.52533993
11.09076129 3.19251885 4.52529722
8.31376197 7.99637551 4.52954236
1.38488696 0.79736445 4.52399713
5.54080334 7.99979904 4.52122611
9.70308398 0.79481380 4.53391853
6.95492385 3.98653043 6.77951671
5.55458197 1.56714127 6.81452690
4.15862723 3.98123874 6.87182435
8.32185547 1.58520810 6.83327936
5.55711266 6.40603309 6.81266057
15.24781135 8.79189742 6.82501337
13.85114816 6.40337749 6.81946726
12.47729499 8.78770722 6.82222957
2.76631786 1.56826293 6.81748618
12.45551178 3.99032458 6.82015551
11.08734231 1.58676989 6.82574055
9.70667857 3.98826198 6.82760978
9.70357695 8.78237788 6.82352211
8.32159681 6.38990615 6.83848555
6.93219642 8.78771922 6.82117845
11.08569081 6.39043808 6.82594508
7.25006544 3.38328718 9.58513468
7.25955705 4.92999820 9.19044926
5.17113394 4.14685104 9.37271043
3.78803496 4.92148116 9.32528992
6.70672929 4.21225969 9.65174255
4.18691263 4.05541244 9.12367259
8.47734120 4.51866116 11.77405946
6.47743036 5.73572828 12.41985473
7.10025149 4.45027181 12.20356128
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4213517E+04 (-0.2537908E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.193401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868349
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399595.12266642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41354277
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00259965
eigenvalues EBANDS = 2458.92274762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4213.51684408 eV
energy without entropy = 4213.51424443 energy(sigma->0) = 4213.51597753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4320047E+04 (-0.3923085E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.193401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868349
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399595.12266642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41354277
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00241125
eigenvalues EBANDS = -1861.11954752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.53046197 eV
energy without entropy = -106.52805071 energy(sigma->0) = -106.52965822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3210308E+03 (-0.3001449E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.193401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868349
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399595.12266642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41354277
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343448
eigenvalues EBANDS = -2182.16623504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.56130375 eV
energy without entropy = -427.57473823 energy(sigma->0) = -427.56578191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8387420E+01 (-0.8294797E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.193401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868349
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399595.12266642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41354277
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01481839
eigenvalues EBANDS = -2190.55503846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.94872326 eV
energy without entropy = -435.96354165 energy(sigma->0) = -435.95366273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2810096E+00 (-0.2803636E+00)
number of electron 674.0000014 magnetization 69.8775477
augmentation part 188.3661756 magnetization 53.6223826
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.193401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99871E+01 rms(broyden)= 0.99867E+01
rms(prec ) = 0.10062E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868349
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399595.12266642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41354277
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01475023
eigenvalues EBANDS = -2190.83597993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.22973289 eV
energy without entropy = -436.24448312 energy(sigma->0) = -436.23464963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.5024637E+02 (-0.1105532E+02)
number of electron 674.0000015 magnetization 66.9303871
augmentation part 199.1443645 magnetization 48.7354805
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.653767 electrons x Angstroem
Tr[quadrupol] -14387.779744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012504 eV
added-field ion interaction 13.773893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70398E+01 rms(broyden)= 0.70392E+01
rms(prec ) = 0.73638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.41356855
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -398737.02595392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51784398
PAW double counting = 52098.76321555 -50390.70407009
entropy T*S EENTRO = 0.00936475
eigenvalues EBANDS = -2927.75734467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.98336258 eV
energy without entropy = -385.99272733 energy(sigma->0) = -385.98648416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10510
total energy-change (2. order) :-0.2311866E+03 (-0.2448657E+02)
number of electron 674.0000013 magnetization 65.0303581
augmentation part 188.3055073 magnetization 44.6454317
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -4.407004 electrons x Angstroem
Tr[quadrupol] -14409.717605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.568192 eV
added-field ion interaction -105.997837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11470E+02 rms(broyden)= 0.11470E+02
rms(prec ) = 0.14543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
1.2080 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1247.08615031
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399641.25911121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32519919
PAW double counting = 56615.17540973 -54945.53247713
entropy T*S EENTRO = -0.02550762
eigenvalues EBANDS = -2084.73968587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -617.17000934 eV
energy without entropy = -617.14450172 energy(sigma->0) = -617.16150680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.8881746E+02 (-0.1176803E+02)
number of electron 674.0000015 magnetization 62.6790215
augmentation part 196.5618679 magnetization 49.5265542
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.578195 electrons x Angstroem
Tr[quadrupol] -14412.707556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.374573 eV
added-field ion interaction 128.767331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92830E+01 rms(broyden)= 0.92826E+01
rms(prec ) = 0.11315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
1.5704 0.4075 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1482.04493731
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399294.32164120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57234644
PAW double counting = 59016.63241162 -57375.61529100
entropy T*S EENTRO = -0.00927289
eigenvalues EBANDS = -2549.45605022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.35254667 eV
energy without entropy = -528.34327378 energy(sigma->0) = -528.34945571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.1402563E+03 (-0.6284021E+01)
number of electron 674.0000014 magnetization 60.1490966
augmentation part 202.3380642 magnetization 47.0355718
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.134728 electrons x Angstroem
Tr[quadrupol] -14390.417769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction 4.446450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41316E+01 rms(broyden)= 0.41313E+01
rms(prec ) = 0.51593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
1.8816 0.5917 0.4018 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09809853
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -398728.75344616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02739625
PAW double counting = 61353.58439094 -59738.47878112
entropy T*S EENTRO = -0.02173134
eigenvalues EBANDS = -2828.35215449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.09621413 eV
energy without entropy = -388.07448279 energy(sigma->0) = -388.08897035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) : 0.1123913E+02 (-0.2145503E+01)
number of electron 674.0000015 magnetization 58.5479128
augmentation part 201.4597866 magnetization 41.0921983
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.193883 electrons x Angstroem
Tr[quadrupol] -14401.512715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001100 eV
added-field ion interaction 7.555692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27880E+01 rms(broyden)= 0.27877E+01
rms(prec ) = 0.33141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.0834 0.6607 0.4327 0.4327 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20677251
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399056.23878825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.45562751
PAW double counting = 61896.91175081 -60276.44503817
entropy T*S EENTRO = -0.00774818
eigenvalues EBANDS = -2500.53967045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.85708096 eV
energy without entropy = -376.84933278 energy(sigma->0) = -376.85449823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) :-0.3510832E+01 (-0.1003958E+01)
number of electron 674.0000014 magnetization 57.2622173
augmentation part 201.2746070 magnetization 40.8356614
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.305136 electrons x Angstroem
Tr[quadrupol] -14398.088431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002724 eV
added-field ion interaction -10.070423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24064E+01 rms(broyden)= 0.24062E+01
rms(prec ) = 0.28952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
2.0727 0.6698 0.6698 0.1370 0.3232 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57903239
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399014.97514528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38442175
PAW double counting = 62309.91203946 -60692.56353626
entropy T*S EENTRO = -0.00546738
eigenvalues EBANDS = -2522.49927041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.36791247 eV
energy without entropy = -380.36244509 energy(sigma->0) = -380.36609001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) : 0.1313571E+01 (-0.3279516E+00)
number of electron 674.0000015 magnetization 56.1485318
augmentation part 200.7875437 magnetization 39.5471733
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.520994 electrons x Angstroem
Tr[quadrupol] -14402.360294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007941 eV
added-field ion interaction 20.303313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18660E+01 rms(broyden)= 0.18658E+01
rms(prec ) = 0.23335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.9666 0.8096 0.8096 0.4150 0.4150 0.1361 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.94755208
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399108.87846198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38141651
PAW double counting = 62334.85854918 -60716.04182970
entropy T*S EENTRO = 0.00162456
eigenvalues EBANDS = -2459.12320499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05434107 eV
energy without entropy = -379.05596563 energy(sigma->0) = -379.05488259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) :-0.3568148E+00 (-0.1325347E+00)
number of electron 674.0000014 magnetization 54.8448700
augmentation part 200.7144633 magnetization 38.4449704
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.254413 electrons x Angstroem
Tr[quadrupol] -14400.615864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001894 eV
added-field ion interaction 6.878238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11198E+01 rms(broyden)= 0.11198E+01
rms(prec ) = 0.11558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.9092 0.9286 0.9286 0.4127 0.4127 0.3364 0.1363 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.52852438
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399092.51471214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01752571
PAW double counting = 62150.48406931 -60529.79283745
entropy T*S EENTRO = 0.00060787
eigenvalues EBANDS = -2462.93434680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.41115586 eV
energy without entropy = -379.41176373 energy(sigma->0) = -379.41135848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.2753595E+01 (-0.6258163E-01)
number of electron 674.0000014 magnetization 51.6279006
augmentation part 200.6773402 magnetization 35.4644551
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.225567 electrons x Angstroem
Tr[quadrupol] -14400.695195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction 6.771392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97725E+00 rms(broyden)= 0.97722E+00
rms(prec ) = 0.10467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.7512 1.3228 1.3228 0.5210 0.4600 0.4600 0.1363 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.42208337
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399100.99930063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.98603681
PAW double counting = 62041.12886195 -60419.13436686
entropy T*S EENTRO = 0.00392187
eigenvalues EBANDS = -2456.37200029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.16475053 eV
energy without entropy = -382.16867240 energy(sigma->0) = -382.16605782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.5568362E+01 (-0.9205718E-01)
number of electron 674.0000014 magnetization 49.7306560
augmentation part 200.7938113 magnetization 33.8513308
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.078953 electrons x Angstroem
Tr[quadrupol] -14400.646884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 1.663425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15061E+01 rms(broyden)= 0.15061E+01
rms(prec ) = 0.19085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
1.6037 1.6037 1.1741 0.6431 0.4877 0.4877 0.3381 0.1362 0.2544 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31542248
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399117.28499038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34831868
PAW double counting = 62038.24408217 -60415.93078555
entropy T*S EENTRO = -0.00376280
eigenvalues EBANDS = -2438.22140992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.73311208 eV
energy without entropy = -387.72934928 energy(sigma->0) = -387.73185781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.1233627E+00 (-0.7293631E-01)
number of electron 674.0000014 magnetization 47.0479638
augmentation part 200.4570480 magnetization 31.6776378
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.215447 electrons x Angstroem
Tr[quadrupol] -14402.216712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction 3.896326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84885E+00 rms(broyden)= 0.84882E+00
rms(prec ) = 0.95337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
1.7719 1.7719 0.9279 0.9279 0.5782 0.5782 0.3960 0.3357 0.1362 0.2258
0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54714796
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399167.56824494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.94426471
PAW double counting = 62116.40764265 -60494.09392709
entropy T*S EENTRO = 0.00580073
eigenvalues EBANDS = -2389.89917208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.85647479 eV
energy without entropy = -387.86227552 energy(sigma->0) = -387.85840837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.4289773E+01 (-0.7538469E-01)
number of electron 674.0000014 magnetization 43.7202743
augmentation part 200.3231312 magnetization 29.2071514
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.216419 electrons x Angstroem
Tr[quadrupol] -14403.647702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 5.205346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63771E+00 rms(broyden)= 0.63768E+00
rms(prec ) = 0.65963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
1.8439 1.8439 1.0890 1.0890 0.5789 0.5789 0.4078 0.4078 0.1363 0.2950
0.2256 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.85615512
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399203.99893743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.57900227
PAW double counting = 62182.44617991 -60560.60190897
entropy T*S EENTRO = -0.01350076
eigenvalues EBANDS = -2355.21325150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.14624810 eV
energy without entropy = -392.13274734 energy(sigma->0) = -392.14174784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.3874486E+01 (-0.9024966E-01)
number of electron 674.0000014 magnetization 39.1633199
augmentation part 200.2480483 magnetization 25.5787182
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.137797 electrons x Angstroem
Tr[quadrupol] -14405.047946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 6.192281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54480E+00 rms(broyden)= 0.54478E+00
rms(prec ) = 0.55476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.3303 2.0309 1.1249 1.1249 0.7064 0.7064 0.4637 0.4637 0.1363 0.3330
0.2715 0.2265 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84390568
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399237.08365183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.81821305
PAW double counting = 62194.95550683 -60573.47094414
entropy T*S EENTRO = -0.02125985
eigenvalues EBANDS = -2323.86251729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.02073429 eV
energy without entropy = -395.99947444 energy(sigma->0) = -396.01364768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12041
total energy-change (2. order) :-0.4336215E+01 (-0.1373070E+00)
number of electron 674.0000014 magnetization 32.5160108
augmentation part 200.2734184 magnetization 20.6638552
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.049076 electrons x Angstroem
Tr[quadrupol] -14406.074554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.498219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55436E+00 rms(broyden)= 0.55434E+00
rms(prec ) = 0.60615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
3.6873 2.0910 1.3035 1.3035 0.6876 0.6876 0.5128 0.4678 0.4678 0.1363
0.3172 0.2521 0.2245 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15389055
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399263.63696283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.91248734
PAW double counting = 62135.90685276 -60514.51992930
entropy T*S EENTRO = -0.02041088
eigenvalues EBANDS = -2289.95289066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35694977 eV
energy without entropy = -400.33653889 energy(sigma->0) = -400.35014614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12933
total energy-change (2. order) :-0.5108723E+01 (-0.2628482E+00)
number of electron 674.0000014 magnetization 27.8714990
augmentation part 200.1181741 magnetization 18.4903472
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.202438 electrons x Angstroem
Tr[quadrupol] -14408.387165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction -9.097064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52439E+00 rms(broyden)= 0.52437E+00
rms(prec ) = 0.54992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
4.6883 2.1885 1.3485 1.3485 0.7369 0.7369 0.5136 0.4693 0.4693 0.1363
0.3312 0.2818 0.2393 0.2276 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55391635
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399316.15204722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.44457261
PAW double counting = 62020.07361997 -60398.21942975
entropy T*S EENTRO = -0.01381552
eigenvalues EBANDS = -2232.95250242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.46567272 eV
energy without entropy = -405.45185720 energy(sigma->0) = -405.46106755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12116
total energy-change (2. order) :-0.3543841E+01 (-0.1258581E+00)
number of electron 674.0000014 magnetization 24.6041195
augmentation part 199.9511982 magnetization 17.1352848
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.321288 electrons x Angstroem
Tr[quadrupol] -14409.934032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003020 eV
added-field ion interaction -14.437887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53696E+00 rms(broyden)= 0.53694E+00
rms(prec ) = 0.55704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
5.0510 2.2689 1.3635 1.3635 0.7613 0.7613 0.4766 0.4766 0.4789 0.3585
0.1363 0.3086 0.2530 0.2283 0.2028 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.21127291
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399348.11785464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79768699
PAW double counting = 61912.16843045 -60289.70052479
entropy T*S EENTRO = -0.02738176
eigenvalues EBANDS = -2197.14115625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00951383 eV
energy without entropy = -408.98213207 energy(sigma->0) = -409.00038658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) :-0.2002589E+01 (-0.5807497E-01)
number of electron 674.0000014 magnetization 23.1997512
augmentation part 199.8676302 magnetization 17.2614014
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.412543 electrons x Angstroem
Tr[quadrupol] -14410.927546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004979 eV
added-field ion interaction -17.307806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51114E+00 rms(broyden)= 0.51113E+00
rms(prec ) = 0.52205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
5.0018 2.2333 1.3578 1.3578 0.7666 0.7666 0.4831 0.4831 0.4903 0.2041
0.3755 0.1363 0.3107 0.2525 0.2270 0.2033 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.33939434
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399363.60795956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23615911
PAW double counting = 61821.55791983 -60198.60054986
entropy T*S EENTRO = -0.03286602
eigenvalues EBANDS = -2179.70421352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01210243 eV
energy without entropy = -410.97923641 energy(sigma->0) = -411.00114709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.7353290E+00 (-0.1179818E-01)
number of electron 674.0000014 magnetization 25.2951517
augmentation part 199.8543666 magnetization 20.1010784
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.453609 electrons x Angstroem
Tr[quadrupol] -14411.288209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006020 eV
added-field ion interaction -17.677280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52533E+00 rms(broyden)= 0.52533E+00
rms(prec ) = 0.53928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
5.0235 2.1778 1.5434 1.3142 1.3142 0.8167 0.8167 0.5305 0.5305 0.4590
0.4590 0.1363 0.3428 0.3049 0.2499 0.2249 0.2041 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.96888057
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399366.07429225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63573027
PAW double counting = 61784.20585804 -60161.12564619
entropy T*S EENTRO = -0.03051752
eigenvalues EBANDS = -2177.12745757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74743139 eV
energy without entropy = -411.71691387 energy(sigma->0) = -411.73725888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) : 0.6932299E+00 (-0.1283491E-01)
number of electron 674.0000014 magnetization 28.1542094
augmentation part 199.8756198 magnetization 21.6687260
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.422086 electrons x Angstroem
Tr[quadrupol] -14410.879471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005212 eV
added-field ion interaction -16.448841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50470E+00 rms(broyden)= 0.50469E+00
rms(prec ) = 0.53012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
5.7116 2.6808 2.2334 1.2974 1.2974 0.8250 0.8250 0.6250 0.6250 0.4644
0.4644 0.4310 0.1363 0.3236 0.2949 0.2522 0.2251 0.2041 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.19812619
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399364.22379060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24595303
PAW double counting = 61819.24202151 -60196.15129059
entropy T*S EENTRO = -0.03212241
eigenvalues EBANDS = -2180.13311193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05420152 eV
energy without entropy = -411.02207912 energy(sigma->0) = -411.04349405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) : 0.4184711E+00 (-0.1804453E-01)
number of electron 674.0000014 magnetization 30.1204132
augmentation part 199.8916351 magnetization 21.8840432
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.440876 electrons x Angstroem
Tr[quadrupol] -14410.465851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005686 eV
added-field ion interaction -17.181059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58998E+00 rms(broyden)= 0.58997E+00
rms(prec ) = 0.67175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
6.4916 3.8216 2.3079 1.3335 1.3335 0.8664 0.8664 0.6594 0.6594 0.5411
0.4695 0.4695 0.1363 0.3432 0.3063 0.2513 0.2040 0.2258 0.2229 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46543423
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399362.85927425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92415334
PAW double counting = 61817.16913127 -60193.77805460
entropy T*S EENTRO = -0.01497212
eigenvalues EBANDS = -2181.34216155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63573042 eV
energy without entropy = -410.62075830 energy(sigma->0) = -410.63073971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11906
total energy-change (2. order) :-0.4912931E-01 (-0.1844206E-01)
number of electron 674.0000014 magnetization 34.1692896
augmentation part 199.8881410 magnetization 25.0622864
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.463942 electrons x Angstroem
Tr[quadrupol] -14410.640898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006297 eV
added-field ion interaction -18.079976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60836E+00 rms(broyden)= 0.60835E+00
rms(prec ) = 0.65780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
6.3727 5.3441 2.3576 1.3417 1.3417 0.9209 0.9209 0.6883 0.6883 0.4870
0.4870 0.4788 0.3507 0.1363 0.3083 0.2555 0.2555 0.2251 0.2040 0.1751
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.56590636
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399364.84427853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18587457
PAW double counting = 61793.60718478 -60170.09850497
entropy T*S EENTRO = -0.00908922
eigenvalues EBANDS = -2178.89196598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68485973 eV
energy without entropy = -410.67577051 energy(sigma->0) = -410.68182999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) : 0.3144406E+00 (-0.1394700E-01)
number of electron 674.0000014 magnetization 29.2393234
augmentation part 199.8913384 magnetization 19.1573975
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.449234 electrons x Angstroem
Tr[quadrupol] -14410.396953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005904 eV
added-field ion interaction -17.506796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70259E+00 rms(broyden)= 0.70258E+00
rms(prec ) = 0.71516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
7.1566 3.6481 2.3339 1.3594 1.3594 0.8978 0.8978 0.3414 0.6755 0.6755
0.5288 0.4874 0.4874 0.3571 0.1363 0.3104 0.2770 0.2523 0.2252 0.2040
0.1750 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.13947925
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399360.56902222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71726915
PAW double counting = 61813.34380846 -60189.91834732
entropy T*S EENTRO = -0.00584549
eigenvalues EBANDS = -2183.87777426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37041917 eV
energy without entropy = -410.36457368 energy(sigma->0) = -410.36847067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.1091065E+01 (-0.1986268E-01)
number of electron 674.0000014 magnetization 23.3713761
augmentation part 199.8890186 magnetization 14.5065888
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.492238 electrons x Angstroem
Tr[quadrupol] -14411.038503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007089 eV
added-field ion interaction -19.182670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56330E+00 rms(broyden)= 0.56329E+00
rms(prec ) = 0.58595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
9.9772 2.2665 1.6564 1.6564 1.4738 1.4738 0.9486 0.9486 0.7597 0.7597
0.5209 0.5209 0.4426 0.4426 0.3529 0.1363 0.3109 0.2584 0.2485 0.2252
0.2040 0.1749 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.46242156
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399364.75318873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48948889
PAW double counting = 61761.06268855 -60137.60394652
entropy T*S EENTRO = -0.00723145
eigenvalues EBANDS = -2177.91172981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46148425 eV
energy without entropy = -411.45425280 energy(sigma->0) = -411.45907377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13108
total energy-change (2. order) :-0.1173392E+01 (-0.5594915E-01)
number of electron 674.0000014 magnetization 20.6580834
augmentation part 199.9331411 magnetization 13.8881030
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.499242 electrons x Angstroem
Tr[quadrupol] -14411.674980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007292 eV
added-field ion interaction -17.966045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51661E+00 rms(broyden)= 0.51660E+00
rms(prec ) = 0.52697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
11.1692 2.2153 1.8002 1.8002 1.5663 1.5663 1.0042 1.0042 0.7635 0.7635
0.5284 0.5284 0.4477 0.4288 0.4288 0.1363 0.3393 0.3099 0.2517 0.2517
0.2251 0.2040 0.1749 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.67884349
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399352.37786098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15501268
PAW double counting = 61743.36443641 -60120.50359525
entropy T*S EENTRO = -0.02499757
eigenvalues EBANDS = -2190.72672866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63487661 eV
energy without entropy = -412.60987904 energy(sigma->0) = -412.62654409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.1115507E+01 (-0.1301023E-01)
number of electron 674.0000014 magnetization 16.9348134
augmentation part 199.9469945 magnetization 11.3797109
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.472798 electrons x Angstroem
Tr[quadrupol] -14411.222508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006540 eV
added-field ion interaction -17.014432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52122E+00 rms(broyden)= 0.52121E+00
rms(prec ) = 0.53319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
13.0973 1.7976 1.7976 2.1716 1.7032 1.7032 1.0709 1.0709 0.7638 0.7638
0.5707 0.5707 0.4972 0.4585 0.4585 0.3507 0.1363 0.3116 0.2727 0.2528
0.2471 0.2251 0.2040 0.1749 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.63120785
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399325.03341877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82554912
PAW double counting = 61773.12717733 -60150.73614441
entropy T*S EENTRO = -0.03055073
eigenvalues EBANDS = -2218.33421720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75038355 eV
energy without entropy = -413.71983282 energy(sigma->0) = -413.74019997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11716
total energy-change (2. order) :-0.1009061E+01 (-0.1467194E-01)
number of electron 674.0000014 magnetization 11.3972245
augmentation part 199.9688769 magnetization 7.6228546
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.467977 electrons x Angstroem
Tr[quadrupol] -14410.797642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006407 eV
added-field ion interaction -16.840944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56592E+00 rms(broyden)= 0.56591E+00
rms(prec ) = 0.57859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
16.0282 2.0896 1.8804 1.8804 1.6488 1.6488 1.1588 1.1588 0.7988 0.7988
0.6016 0.6016 0.5068 0.4713 0.4713 0.3797 0.1363 0.3308 0.3101 0.2549
0.2510 0.2251 0.2040 0.1908 0.1751 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.80482848
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399295.19990797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55752294
PAW double counting = 61771.81909036 -60149.68373897
entropy T*S EENTRO = -0.02080683
eigenvalues EBANDS = -2247.83644543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75944416 eV
energy without entropy = -414.73863733 energy(sigma->0) = -414.75250855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11953
total energy-change (2. order) :-0.1029793E+01 (-0.2019040E-01)
number of electron 674.0000014 magnetization 8.4886768
augmentation part 200.0133244 magnetization 6.5837062
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.457208 electrons x Angstroem
Tr[quadrupol] -14410.681392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006116 eV
added-field ion interaction -15.089245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46628E+00 rms(broyden)= 0.46627E+00
rms(prec ) = 0.47217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
17.1832 2.0715 1.9368 1.9368 1.5522 1.5522 1.1901 1.1901 0.8192 0.8192
0.6238 0.6238 0.4870 0.4870 0.4445 0.4251 0.1363 0.3382 0.3081 0.2793
0.2535 0.2430 0.2252 0.2040 0.1907 0.1751 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.55681969
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399267.71130334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25269544
PAW double counting = 61750.36732496 -60128.40838205
entropy T*S EENTRO = 0.01028942
eigenvalues EBANDS = -2276.65669421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78923682 eV
energy without entropy = -415.79952624 energy(sigma->0) = -415.79266663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.4839267E+00 (-0.4299272E-02)
number of electron 674.0000014 magnetization 8.0945514
augmentation part 200.0332104 magnetization 6.6685425
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.445427 electrons x Angstroem
Tr[quadrupol] -14410.585426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005804 eV
added-field ion interaction -12.042456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33767E+00 rms(broyden)= 0.33767E+00
rms(prec ) = 0.34336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
17.1487 2.0756 1.9342 1.9342 1.5590 1.5590 1.1901 1.1901 0.8211 0.8211
0.6237 0.6237 0.4902 0.4902 0.4379 0.4379 0.1123 0.3408 0.1363 0.3084
0.2913 0.2536 0.2473 0.2252 0.2040 0.1907 0.1750 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60391971
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399254.51579944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66910539
PAW double counting = 61744.06152488 -60122.16884930
entropy T*S EENTRO = 0.01669028
eigenvalues EBANDS = -2292.73976834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27316357 eV
energy without entropy = -416.28985385 energy(sigma->0) = -416.27872699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.6972553E-01 (-0.6907573E-03)
number of electron 674.0000014 magnetization 6.8621187
augmentation part 200.0397500 magnetization 5.4806873
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.450281 electrons x Angstroem
Tr[quadrupol] -14409.892421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005932 eV
added-field ion interaction -25.608429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31321E+00 rms(broyden)= 0.31321E+00
rms(prec ) = 0.31750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
17.9664 2.0047 2.0047 1.9445 1.4920 1.4920 1.2019 1.2019 0.7574 0.7574
0.8106 0.8106 0.6141 0.6141 0.4938 0.4938 0.4389 0.4389 0.1363 0.3415
0.3118 0.2906 0.2536 0.2497 0.2251 0.2040 0.1907 0.1749 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.03781899
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399250.68908190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57849669
PAW double counting = 61746.13352440 -60124.26623001
entropy T*S EENTRO = 0.01653810
eigenvalues EBANDS = -2282.95396865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34288910 eV
energy without entropy = -416.35942720 energy(sigma->0) = -416.34840180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.2120586E+00 (-0.1546322E-02)
number of electron 674.0000014 magnetization 5.4014411
augmentation part 200.0724443 magnetization 4.1923374
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.401567 electrons x Angstroem
Tr[quadrupol] -14409.744256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004718 eV
added-field ion interaction -15.649177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25111E+00 rms(broyden)= 0.25111E+00
rms(prec ) = 0.26349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
19.8182 2.3964 2.3964 1.5526 1.5526 1.2998 1.2998 1.3895 1.1499 1.1499
0.8663 0.8663 0.6426 0.6426 0.5185 0.5185 0.4390 0.4390 0.1363 0.3496
0.3258 0.3095 0.2599 0.2563 0.2489 0.2251 0.2040 0.1907 0.1749 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.99828507
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399230.39655338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25401683
PAW double counting = 61762.40472769 -60140.75520503
entropy T*S EENTRO = 0.01381812
eigenvalues EBANDS = -2312.87405021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55494766 eV
energy without entropy = -416.56876578 energy(sigma->0) = -416.55955370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) :-0.1764027E+00 (-0.2487655E-02)
number of electron 674.0000014 magnetization 4.2702090
augmentation part 200.1257617 magnetization 3.2973224
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.329587 electrons x Angstroem
Tr[quadrupol] -14408.901491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003178 eV
added-field ion interaction -7.927261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19015E+00 rms(broyden)= 0.19014E+00
rms(prec ) = 0.20975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
20.5930 2.6010 2.6010 1.6852 1.6852 1.3048 1.3048 1.2513 1.1418 1.1418
0.8791 0.8791 0.6532 0.6532 0.5208 0.5208 0.4394 0.4394 0.1363 0.3404
0.3404 0.3096 0.2252 0.2634 0.2563 0.2563 0.2454 0.2040 0.1907 0.1749
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.72174096
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399194.04772250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86715545
PAW double counting = 61796.43495714 -60175.22696312
entropy T*S EENTRO = 0.00963435
eigenvalues EBANDS = -2356.29016590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73135036 eV
energy without entropy = -416.74098471 energy(sigma->0) = -416.73456181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.1300285E+00 (-0.1480605E-02)
number of electron 674.0000014 magnetization 2.5809841
augmentation part 200.1565042 magnetization 1.8173353
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.291564 electrons x Angstroem
Tr[quadrupol] -14408.165859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002487 eV
added-field ion interaction -5.272892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12575E+00 rms(broyden)= 0.12575E+00
rms(prec ) = 0.13505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
21.5580 2.8479 2.8479 1.7713 1.7713 1.3151 1.3151 1.2320 1.1342 1.1342
0.8961 0.8961 0.6632 0.6632 0.5297 0.5297 0.5039 0.4456 0.4456 0.3651
0.1363 0.3293 0.3109 0.2730 0.2549 0.2490 0.2251 0.2040 0.1907 0.1749
0.1697 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37680125
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399167.64841351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59360855
PAW double counting = 61813.54884105 -60192.57314130
entropy T*S EENTRO = 0.00624661
eigenvalues EBANDS = -2384.96533477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86137884 eV
energy without entropy = -416.86762545 energy(sigma->0) = -416.86346104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.2562831E+00 (-0.1941623E-02)
number of electron 674.0000014 magnetization 1.5914194
augmentation part 200.1868084 magnetization 1.1967003
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.226016 electrons x Angstroem
Tr[quadrupol] -14406.794580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction -9.482277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83309E-01 rms(broyden)= 0.83305E-01
rms(prec ) = 0.92995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
22.2209 2.9640 2.9640 1.7627 1.7627 1.3213 1.3213 1.3298 1.1025 1.1025
0.9243 0.9243 0.6810 0.6810 0.5499 0.5499 0.5536 0.4532 0.4532 0.3902
0.1363 0.3396 0.3138 0.3018 0.2614 0.2552 0.2491 0.2251 0.2040 0.1907
0.1749 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16840788
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399134.61325247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19300743
PAW double counting = 61817.76647157 -60196.89143198
entropy T*S EENTRO = 0.00238368
eigenvalues EBANDS = -2413.54326127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11766190 eV
energy without entropy = -417.12004558 energy(sigma->0) = -417.11845646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.1081931E+00 (-0.8029959E-03)
number of electron 674.0000014 magnetization 0.8662156
augmentation part 200.1916850 magnetization 0.7036451
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.187759 electrons x Angstroem
Tr[quadrupol] -14406.151511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001031 eV
added-field ion interaction -8.997626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77940E-01 rms(broyden)= 0.77938E-01
rms(prec ) = 0.99524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
22.7679 3.1406 3.1406 1.6609 1.6609 1.3273 1.3273 1.4039 1.1106 1.1106
1.0013 1.0013 0.8055 0.8055 0.6176 0.6176 0.5232 0.5232 0.4386 0.4386
0.1363 0.3550 0.3329 0.3151 0.3086 0.2674 0.2553 0.2491 0.2251 0.2040
0.1907 0.1749 0.1695 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65352227
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399117.20548070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03906725
PAW double counting = 61806.66506200 -60185.67949145
entropy T*S EENTRO = 0.00131335
eigenvalues EBANDS = -2431.49986093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22585496 eV
energy without entropy = -417.22716831 energy(sigma->0) = -417.22629274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.7589015E-01 (-0.9002799E-03)
number of electron 674.0000014 magnetization 0.1323919
augmentation part 200.1874061 magnetization 0.1395280
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.155814 electrons x Angstroem
Tr[quadrupol] -14405.322955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction -7.931675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56807E-01 rms(broyden)= 0.56804E-01
rms(prec ) = 0.63573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
23.6479 3.2931 3.2931 2.1453 1.3302 1.3302 1.3788 1.3788 1.3792 1.1281
1.1281 1.0103 0.8890 0.8890 0.6553 0.6553 0.5316 0.5316 0.4580 0.4372
0.4372 0.1363 0.3588 0.3385 0.3106 0.2932 0.2612 0.2555 0.2490 0.2251
0.2040 0.1907 0.1749 0.1696 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.71979459
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399096.86978626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93470993
PAW double counting = 61802.10974662 -60181.00612052
entropy T*S EENTRO = 0.00072075
eigenvalues EBANDS = -2452.99082346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30174511 eV
energy without entropy = -417.30246585 energy(sigma->0) = -417.30198535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.1031645E+00 (-0.9289327E-03)
number of electron 674.0000014 magnetization -0.0693926
augmentation part 200.1833157 magnetization 0.0853919
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.139445 electrons x Angstroem
Tr[quadrupol] -14404.629500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction -6.682361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49090E-01 rms(broyden)= 0.49087E-01
rms(prec ) = 0.50408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
24.1206 3.3249 3.3249 2.5918 1.3301 1.3301 1.5578 1.4061 1.4061 1.0858
1.0858 0.9329 0.9329 0.9614 0.6827 0.6827 0.5319 0.5319 0.5412 0.4387
0.4387 0.1363 0.3588 0.3405 0.3075 0.3075 0.2860 0.2600 0.2555 0.2491
0.2251 0.2040 0.1907 0.1749 0.1695 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96924987
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399078.93930077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81593529
PAW double counting = 61793.09099319 -60171.85053585
entropy T*S EENTRO = 0.00114650
eigenvalues EBANDS = -2472.29241108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40490957 eV
energy without entropy = -417.40605607 energy(sigma->0) = -417.40529174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.5134423E-01 (-0.3448616E-03)
number of electron 674.0000014 magnetization 0.0551813
augmentation part 200.1834700 magnetization 0.2308267
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.133900 electrons x Angstroem
Tr[quadrupol] -14404.277192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -6.416656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42979E-01 rms(broyden)= 0.42979E-01
rms(prec ) = 0.43826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
24.2367 3.9635 2.8384 2.8384 1.8586 1.3299 1.3299 1.4660 1.4660 1.0712
1.0712 0.9334 0.9334 0.8280 0.8280 0.6601 0.6601 0.5301 0.5301 0.4975
0.4353 0.4353 0.1363 0.3646 0.3398 0.3112 0.3020 0.2040 0.2251 0.2646
0.2548 0.2501 0.2481 0.1907 0.1749 0.1705 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.23499908
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399070.67039289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76228437
PAW double counting = 61787.18627900 -60165.87918242
entropy T*S EENTRO = 0.00148303
eigenvalues EBANDS = -2480.89173725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45625381 eV
energy without entropy = -417.45773683 energy(sigma->0) = -417.45674815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.3654792E-01 (-0.3007315E-03)
number of electron 674.0000014 magnetization 0.1466107
augmentation part 200.1875824 magnetization 0.2774231
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.125008 electrons x Angstroem
Tr[quadrupol] -14403.854271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -5.617550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41504E-01 rms(broyden)= 0.41504E-01
rms(prec ) = 0.43414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
24.2063 4.5040 2.7270 2.7270 1.9462 1.3300 1.3300 1.4916 1.4916 1.0919
1.0919 0.9241 0.9241 0.9230 0.9230 0.6536 0.6536 0.5602 0.5271 0.5271
0.4389 0.4389 0.3688 0.1363 0.3401 0.3105 0.3105 0.2785 0.2609 0.2554
0.2491 0.2040 0.2251 0.2236 0.1907 0.1749 0.1695 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03417220
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399060.04778753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70947330
PAW double counting = 61794.31528621 -60173.06415060
entropy T*S EENTRO = 0.00107030
eigenvalues EBANDS = -2492.24087885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49280172 eV
energy without entropy = -417.49387202 energy(sigma->0) = -417.49315849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.9154584E-02 (-0.2154487E-03)
number of electron 674.0000014 magnetization 0.2001838
augmentation part 200.1899452 magnetization 0.2949019
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.116653 electrons x Angstroem
Tr[quadrupol] -14403.509788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -5.242110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39700E-01 rms(broyden)= 0.39699E-01
rms(prec ) = 0.43141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
24.1601 4.9214 2.7552 2.7552 1.8640 1.3301 1.3301 1.5194 1.5194 1.1104
1.1104 1.0797 1.0797 0.9300 0.9300 0.6669 0.6669 0.6470 0.5326 0.5326
0.4437 0.4437 0.4001 0.1363 0.3466 0.3421 0.3108 0.2997 0.2251 0.2656
0.2546 0.2488 0.2512 0.2040 0.1907 0.1749 0.1695 0.1706 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40967164
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399051.81638386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68708692
PAW double counting = 61800.58338204 -60179.38211109
entropy T*S EENTRO = 0.00079748
eigenvalues EBANDS = -2500.78441269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50195631 eV
energy without entropy = -417.50275379 energy(sigma->0) = -417.50222213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11717
total energy-change (2. order) :-0.4315067E-01 (-0.3247830E-03)
number of electron 674.0000014 magnetization 0.0821140
augmentation part 200.1901079 magnetization 0.1296579
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.110128 electrons x Angstroem
Tr[quadrupol] -14403.104300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -4.948905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31564E-01 rms(broyden)= 0.31563E-01
rms(prec ) = 0.35776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
24.2202 5.4580 2.9553 2.9553 1.9116 1.9116 1.3301 1.3301 1.3631 1.3631
1.0968 1.0968 0.9324 0.9324 0.8637 0.8637 0.6739 0.6739 0.5351 0.5351
0.4925 0.4360 0.4360 0.1363 0.3626 0.3626 0.3375 0.3124 0.2991 0.2040
0.2251 0.2630 0.2548 0.2501 0.2470 0.1907 0.1749 0.1705 0.1695 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70292010
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399042.37670491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63250275
PAW double counting = 61805.03247049 -60183.86353134
entropy T*S EENTRO = 0.00055957
eigenvalues EBANDS = -2510.47333689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54510698 eV
energy without entropy = -417.54566655 energy(sigma->0) = -417.54529350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.9987782E-01 (-0.3913520E-03)
number of electron 674.0000014 magnetization -0.1839768
augmentation part 200.1890990 magnetization -0.1522561
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.107159 electrons x Angstroem
Tr[quadrupol] -14402.644197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -8.332437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18336E-01 rms(broyden)= 0.18335E-01
rms(prec ) = 0.19622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
24.5636 7.5959 3.0169 3.0169 2.2114 2.2114 1.3300 1.3300 1.3920 1.3920
1.1060 1.1060 0.9234 0.9234 0.8964 0.8964 0.7332 0.6548 0.6548 0.5300
0.5300 0.4410 0.4410 0.4144 0.3669 0.1363 0.3408 0.3132 0.3084 0.2983
0.2040 0.2251 0.2636 0.2554 0.2491 0.2453 0.1907 0.1749 0.1705 0.1695
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.31940640
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399037.51013456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53486252
PAW double counting = 61799.59014341 -60178.37981359
entropy T*S EENTRO = 0.00073506
eigenvalues EBANDS = -2512.00019729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64498479 eV
energy without entropy = -417.64571985 energy(sigma->0) = -417.64522981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.1163937E+00 (-0.4747198E-03)
number of electron 674.0000014 magnetization -0.1331605
augmentation part 200.1891645 magnetization -0.0644035
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.127019 electrons x Angstroem
Tr[quadrupol] -14402.517702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -7.602830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24900E-01 rms(broyden)= 0.24899E-01
rms(prec ) = 0.30995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
24.5303 9.1793 3.0222 3.0222 2.2167 2.2167 1.3301 1.3301 1.4277 1.4277
1.1047 1.1047 0.9507 0.9507 0.9899 0.8480 0.8480 0.6411 0.6411 0.5275
0.5275 0.5208 0.4443 0.4443 0.3998 0.1363 0.3525 0.3383 0.3074 0.3074
0.2871 0.2040 0.2251 0.2630 0.2554 0.2492 0.2455 0.1907 0.1749 0.1695
0.1705 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04887744
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399032.13901130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41387623
PAW double counting = 61794.94672671 -60173.69848936
entropy T*S EENTRO = 0.00084398
eigenvalues EBANDS = -2518.13421543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76137847 eV
energy without entropy = -417.76222245 energy(sigma->0) = -417.76165979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10975
total energy-change (2. order) :-0.4587393E-01 (-0.8269792E-04)
number of electron 674.0000014 magnetization 0.0063525
augmentation part 200.1876465 magnetization 0.0567149
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.133571 electrons x Angstroem
Tr[quadrupol] -14402.306772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction -10.784724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18923E-01 rms(broyden)= 0.18923E-01
rms(prec ) = 0.24540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
24.2658 10.5777 3.0730 3.0730 2.5017 1.3301 1.3301 1.4955 1.4955 1.4181
1.2611 1.0762 1.0762 1.0199 1.0199 0.9264 0.9264 0.6629 0.6629 0.5823
0.5323 0.5323 0.4402 0.4402 0.4456 0.1363 0.3604 0.3604 0.3322 0.3132
0.3009 0.2838 0.2040 0.2251 0.2639 0.2554 0.2491 0.2449 0.1907 0.1749
0.1705 0.1695 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.86693357
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399031.65247859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37183952
PAW double counting = 61797.53319026 -60176.30027328
entropy T*S EENTRO = 0.00087091
eigenvalues EBANDS = -2515.42734805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80725240 eV
energy without entropy = -417.80812330 energy(sigma->0) = -417.80754270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.2182784E-01 (-0.5447038E-04)
number of electron 674.0000014 magnetization 0.0361877
augmentation part 200.1860097 magnetization 0.0477106
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.144227 electrons x Angstroem
Tr[quadrupol] -14402.496955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction -8.632825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10823E-01 rms(broyden)= 0.10823E-01
rms(prec ) = 0.14322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
24.1257 11.5309 3.2267 3.2267 2.5918 1.3301 1.3301 1.5918 1.5918 1.3479
1.3479 1.0721 1.0721 1.0104 1.0104 0.9107 0.9107 0.6807 0.6807 0.6189
0.6189 0.5308 0.5308 0.4421 0.4421 0.4051 0.1363 0.3572 0.3439 0.3163
0.3076 0.3015 0.2040 0.2251 0.2701 0.2630 0.2555 0.2491 0.2449 0.1907
0.1749 0.1705 0.1695 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01874665
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399033.12854235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35558766
PAW double counting = 61800.81685387 -60179.60986855
entropy T*S EENTRO = 0.00084176
eigenvalues EBANDS = -2516.08271254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82908024 eV
energy without entropy = -417.82992200 energy(sigma->0) = -417.82936083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.9398086E-02 (-0.2741871E-04)
number of electron 674.0000014 magnetization -0.0242963
augmentation part 200.1859691 magnetization -0.0257799
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.156629 electrons x Angstroem
Tr[quadrupol] -14402.666548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000718 eV
added-field ion interaction -7.505854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75714E-02 rms(broyden)= 0.75710E-02
rms(prec ) = 0.98372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
24.3615 11.0117 2.5635 2.1757 2.1757 1.2855 1.2855 1.6622 1.6622 1.6136
0.9686 0.9686 1.0008 1.0008 0.7189 0.7189 0.6629 0.6629 0.5217 0.4845
0.4845 0.1037 0.4344 0.3775 0.3502 0.1641 0.1748 0.1706 0.1695 0.1906
0.2107 0.3197 0.3138 0.3040 0.2964 0.2634 0.2634 0.2554 0.2445 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14560784
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399035.13517158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34788048
PAW double counting = 61800.94405970 -60179.74746155
entropy T*S EENTRO = 0.00085357
eigenvalues EBANDS = -2515.19426007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83847832 eV
energy without entropy = -417.83933190 energy(sigma->0) = -417.83876285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9515
total energy-change (2. order) : 0.3505176E-03 (-0.8588451E-05)
number of electron 674.0000014 magnetization -0.0287601
augmentation part 200.1861751 magnetization -0.0160809
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.163156 electrons x Angstroem
Tr[quadrupol] -14402.782901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction -6.845042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69227E-02 rms(broyden)= 0.69225E-02
rms(prec ) = 0.90339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
24.3764 11.4433 2.6700 2.2471 2.2471 1.2765 1.2765 1.6421 1.6421 1.7064
0.9763 0.9763 1.0353 1.0353 0.7783 0.7234 0.7234 0.6527 0.6194 0.5180
0.4773 0.4773 0.0997 0.4008 0.3548 0.3518 0.1640 0.1748 0.1694 0.1706
0.1906 0.2108 0.3162 0.3144 0.2974 0.2829 0.2446 0.2477 0.2555 0.2572
0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80635878
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399036.73519530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35045142
PAW double counting = 61797.67409642 -60176.45503376
entropy T*S EENTRO = 0.00093571
eigenvalues EBANDS = -2514.27975434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83812781 eV
energy without entropy = -417.83906352 energy(sigma->0) = -417.83843971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9063
total energy-change (2. order) :-0.3576592E-02 (-0.7657037E-05)
number of electron 674.0000014 magnetization -0.0256319
augmentation part 200.1852581 magnetization -0.0139068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.168573 electrons x Angstroem
Tr[quadrupol] -14402.888947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction -6.066382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52966E-02 rms(broyden)= 0.52964E-02
rms(prec ) = 0.68541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
24.3762 11.8032 2.7017 2.3372 2.3372 1.2745 1.2745 1.7715 1.6703 1.6703
1.2492 0.9762 0.9762 1.0024 1.0024 0.7035 0.7035 0.6486 0.6486 0.5101
0.4851 0.4851 0.0998 0.4758 0.3831 0.3491 0.1640 0.1748 0.1694 0.1706
0.1906 0.2107 0.3201 0.3201 0.3143 0.2978 0.2775 0.2637 0.2443 0.2475
0.2512 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58496648
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399038.34401033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35156302
PAW double counting = 61796.93917949 -60175.71291495
entropy T*S EENTRO = 0.00091739
eigenvalues EBANDS = -2513.46141876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84170440 eV
energy without entropy = -417.84262179 energy(sigma->0) = -417.84201020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8820
total energy-change (2. order) :-0.2636648E-02 (-0.7263739E-05)
number of electron 674.0000014 magnetization -0.0271427
augmentation part 200.1844047 magnetization -0.0175691
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.174786 electrons x Angstroem
Tr[quadrupol] -14402.740428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction -10.461971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35918E-02 rms(broyden)= 0.35916E-02
rms(prec ) = 0.45556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
24.3658 12.0605 2.6837 2.6837 1.2840 1.2840 2.0699 2.0699 1.6453 1.6453
1.7015 1.0311 1.0311 0.9616 0.9616 0.7248 0.7248 0.6470 0.6470 0.6381
0.5196 0.4727 0.4727 0.0999 0.4054 0.3750 0.3491 0.1640 0.1748 0.1694
0.1706 0.1906 0.2107 0.3209 0.3135 0.3053 0.2977 0.2716 0.2641 0.2438
0.2472 0.2472 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18931483
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399040.17110305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35337426
PAW double counting = 61796.39908649 -60175.16765589
entropy T*S EENTRO = 0.00091809
eigenvalues EBANDS = -2507.24828905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84434105 eV
energy without entropy = -417.84525914 energy(sigma->0) = -417.84464708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8263
total energy-change (2. order) :-0.1679008E-02 (-0.4913110E-05)
number of electron 674.0000014 magnetization -0.0236854
augmentation part 200.1845280 magnetization -0.0144668
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.181609 electrons x Angstroem
Tr[quadrupol] -14402.768909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000965 eV
added-field ion interaction -11.412226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27195E-02 rms(broyden)= 0.27192E-02
rms(prec ) = 0.35074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
24.3502 12.1629 2.9634 2.9634 2.1192 2.1192 1.2903 1.2903 1.6677 1.6677
1.6857 1.0373 1.0373 0.9512 0.9512 0.7751 0.7229 0.7229 0.6639 0.6639
0.5210 0.5210 0.4664 0.4664 0.0992 0.3893 0.3716 0.3470 0.1640 0.1748
0.1694 0.1706 0.1906 0.2104 0.3207 0.3140 0.2978 0.2978 0.2721 0.2641
0.2438 0.2475 0.2475 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23898935
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399041.80018363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35352027
PAW double counting = 61796.13951124 -60174.90962237
entropy T*S EENTRO = 0.00092745
eigenvalues EBANDS = -2504.66917562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84602005 eV
energy without entropy = -417.84694750 energy(sigma->0) = -417.84632920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6997
total energy-change (2. order) :-0.7658524E-03 (-0.1609163E-05)
number of electron 674.0000014 magnetization -0.0315670
augmentation part 200.1846381 magnetization -0.0236238
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.184253 electrons x Angstroem
Tr[quadrupol] -14402.822954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction -11.028589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21227E-02 rms(broyden)= 0.21225E-02
rms(prec ) = 0.27154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
18.1139 10.4058 3.1416 2.4830 2.1934 1.5014 1.5014 1.4556 1.4556 1.4018
1.0348 1.0348 0.8900 0.8900 0.6987 0.6987 0.6457 0.5573 0.5573 0.5006
0.5006 0.4178 0.1214 0.3807 0.3475 0.3431 0.1641 0.1749 0.1692 0.1706
0.1907 0.3111 0.2285 0.2972 0.2823 0.2707 0.2633 0.2528 0.2476 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62259745
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399042.61079959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35391869
PAW double counting = 61796.14097049 -60174.91291005
entropy T*S EENTRO = 0.00091940
eigenvalues EBANDS = -2504.24149555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84678591 eV
energy without entropy = -417.84770531 energy(sigma->0) = -417.84709237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6540
total energy-change (2. order) :-0.3299021E-03 (-0.7876260E-06)
number of electron 674.0000014 magnetization -0.0135110
augmentation part 200.1847527 magnetization -0.0037565
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.185490 electrons x Angstroem
Tr[quadrupol] -14402.873465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction -10.549225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16043E-02 rms(broyden)= 0.16040E-02
rms(prec ) = 0.18272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
18.9917 11.4925 3.3352 2.4172 2.2300 1.4092 1.4092 1.6482 1.4564 1.4564
1.1080 1.1080 0.8594 0.8594 0.7908 0.6689 0.6689 0.6030 0.6030 0.5407
0.5407 0.4699 0.1240 0.3776 0.3660 0.1641 0.1706 0.1693 0.1750 0.1907
0.3430 0.2225 0.3121 0.3121 0.2965 0.2739 0.2585 0.2641 0.2523 0.2476
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10194772
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399043.28084929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35495545
PAW double counting = 61796.08632213 -60174.85921925
entropy T*S EENTRO = 0.00092174
eigenvalues EBANDS = -2504.05120758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84711581 eV
energy without entropy = -417.84803755 energy(sigma->0) = -417.84742306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6765
total energy-change (2. order) :-0.4999330E-03 (-0.8977463E-06)
number of electron 674.0000014 magnetization -0.0081583
augmentation part 200.1844312 magnetization -0.0029203
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.186654 electrons x Angstroem
Tr[quadrupol] -14402.917325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction -10.058480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10070E-02 rms(broyden)= 0.10066E-02
rms(prec ) = 0.10986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
18.9470 11.5403 3.4399 2.3472 2.2608 1.4209 1.4209 1.8785 1.4646 1.4646
1.1262 1.1262 0.8645 0.8645 0.9241 0.6887 0.6887 0.6316 0.6316 0.5486
0.5486 0.4704 0.1236 0.3796 0.3796 0.3435 0.1641 0.1748 0.1693 0.1705
0.1909 0.2044 0.3282 0.3101 0.2966 0.2772 0.2657 0.2657 0.2663 0.2532
0.2478 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59268018
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399043.85713349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35626945
PAW double counting = 61796.26735185 -60175.04089090
entropy T*S EENTRO = 0.00092759
eigenvalues EBANDS = -2503.96683368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84761574 eV
energy without entropy = -417.84854333 energy(sigma->0) = -417.84792494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4981
total energy-change (2. order) :-0.1332546E-03 (-0.2628729E-06)
number of electron 674.0000014 magnetization -0.0082329
augmentation part 200.1844367 magnetization -0.0045921
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.187085 electrons x Angstroem
Tr[quadrupol] -14402.926447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction -10.081754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68911E-03 rms(broyden)= 0.68857E-03
rms(prec ) = 0.81282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
18.9131 11.5631 3.5313 2.2964 2.2964 1.4475 1.4475 2.0007 1.4508 1.4508
1.1785 1.1785 1.0405 0.8765 0.8765 0.7196 0.7196 0.6306 0.6306 0.5805
0.5805 0.4700 0.4700 0.1236 0.3780 0.3748 0.3481 0.1641 0.1707 0.1694
0.1750 0.1909 0.2042 0.3265 0.3118 0.2985 0.2935 0.2712 0.2642 0.2440
0.2475 0.2506 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.56940148
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.16464716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35670738
PAW double counting = 61796.32358658 -60175.09812101
entropy T*S EENTRO = 0.00092932
eigenvalues EBANDS = -2503.63561884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84774900 eV
energy without entropy = -417.84867832 energy(sigma->0) = -417.84805877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4252
total energy-change (2. order) :-0.6407133E-04 (-0.1085879E-06)
number of electron 674.0000014 magnetization -0.0078988
augmentation part 200.1844605 magnetization -0.0045423
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.187233 electrons x Angstroem
Tr[quadrupol] -14402.931184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001026 eV
added-field ion interaction -10.089727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47036E-03 rms(broyden)= 0.46958E-03
rms(prec ) = 0.51807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
18.9085 11.6655 3.6220 2.2882 2.2882 2.2513 1.4526 1.4526 1.4527 1.4527
1.3228 1.1402 1.1402 0.8614 0.8614 0.8345 0.7082 0.7082 0.6262 0.6262
0.5604 0.5604 0.4625 0.1218 0.4142 0.3779 0.3613 0.3461 0.1641 0.1750
0.1694 0.1706 0.1910 0.2052 0.3192 0.3094 0.2962 0.2895 0.2702 0.2643
0.2531 0.2531 0.2440 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.56142696
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.34162726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35687867
PAW double counting = 61796.35241440 -60175.12765258
entropy T*S EENTRO = 0.00092252
eigenvalues EBANDS = -2503.45018904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84781307 eV
energy without entropy = -417.84873559 energy(sigma->0) = -417.84812057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.1253893E-03 (-0.1108005E-06)
number of electron 674.0000014 magnetization -0.0040878
augmentation part 200.1844107 magnetization -0.0011197
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.187349 electrons x Angstroem
Tr[quadrupol] -14402.935143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction -10.095973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40334E-03 rms(broyden)= 0.40244E-03
rms(prec ) = 0.42697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
12.3122 7.4915 2.5521 1.4014 1.4014 2.2488 2.1082 1.8738 1.3464 1.3464
1.2101 0.9734 0.9734 0.8362 0.8362 0.6855 0.6855 0.6223 0.5273 0.5273
0.5227 0.1271 0.3987 0.3756 0.3636 0.1908 0.1791 0.1642 0.1696 0.1706
0.3191 0.3114 0.2962 0.2822 0.2358 0.2684 0.2641 0.2540 0.2477 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55517965
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.51292487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35712412
PAW double counting = 61796.39013058 -60175.16553700
entropy T*S EENTRO = 0.00091986
eigenvalues EBANDS = -2503.27284405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84793846 eV
energy without entropy = -417.84885831 energy(sigma->0) = -417.84824508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3770
total energy-change (2. order) :-0.8778790E-04 (-0.8524545E-07)
number of electron 674.0000014 magnetization -0.0043172
augmentation part 200.1843375 magnetization -0.0024440
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.187464 electrons x Angstroem
Tr[quadrupol] -14402.908271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction -10.661454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25678E-03 rms(broyden)= 0.25537E-03
rms(prec ) = 0.28101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
12.3488 7.7733 2.5676 2.1309 2.1309 2.1311 1.3925 1.3925 1.3362 1.3362
1.2414 1.1354 1.1053 0.8505 0.8505 0.6844 0.6844 0.6663 0.5663 0.5330
0.5330 0.1279 0.4018 0.3699 0.3699 0.3769 0.1642 0.1788 0.1907 0.1697
0.1707 0.3194 0.3114 0.2962 0.2770 0.2377 0.2663 0.2567 0.2567 0.2478
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98969743
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.59975339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35730608
PAW double counting = 61796.41419206 -60175.18941443
entropy T*S EENTRO = 0.00092260
eigenvalues EBANDS = -2502.62098986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84802625 eV
energy without entropy = -417.84894885 energy(sigma->0) = -417.84833378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3659
total energy-change (2. order) :-0.9973930E-04 (-0.8773375E-07)
number of electron 674.0000014 magnetization -0.0031641
augmentation part 200.1843550 magnetization -0.0014306
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.187479 electrons x Angstroem
Tr[quadrupol] -14402.909760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction -10.662314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30215E-03 rms(broyden)= 0.30095E-03
rms(prec ) = 0.35667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
12.3441 7.9130 2.5686 2.3617 2.3617 2.1705 1.3750 1.3750 1.6012 1.3377
1.3377 1.1570 0.8498 0.8498 0.9596 0.7002 0.7002 0.6412 0.6412 0.5590
0.5217 0.5217 0.1142 0.4037 0.3736 0.3689 0.1907 0.1785 0.1641 0.1706
0.1696 0.3192 0.3064 0.3062 0.2961 0.2753 0.2663 0.2589 0.2432 0.2453
0.2481 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98883702
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.68353387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35736766
PAW double counting = 61796.38724017 -60175.16247975
entropy T*S EENTRO = 0.00092048
eigenvalues EBANDS = -2502.53649096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84812598 eV
energy without entropy = -417.84904646 energy(sigma->0) = -417.84843281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) :-0.5015573E-04 (-0.5600417E-07)
number of electron 674.0000014 magnetization -0.0030279
augmentation part 200.1843560 magnetization -0.0017302
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.187526 electrons x Angstroem
Tr[quadrupol] -14402.881455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction -11.224510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19734E-03 rms(broyden)= 0.19551E-03
rms(prec ) = 0.21535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
12.3501 7.9238 3.3961 2.4951 2.4951 2.1696 1.3825 1.3825 1.6145 1.3371
1.3371 1.1728 0.8501 0.8501 0.8644 0.8644 0.7015 0.7015 0.6257 0.6257
0.5291 0.5291 0.4606 0.1160 0.4046 0.3708 0.3704 0.1904 0.1784 0.1641
0.1706 0.1696 0.3166 0.3097 0.2973 0.2308 0.2787 0.2787 0.2683 0.2587
0.2558 0.2479 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42664108
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.72761138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35739036
PAW double counting = 61796.34944076 -60175.12459878
entropy T*S EENTRO = 0.00092077
eigenvalues EBANDS = -2501.93037220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84817614 eV
energy without entropy = -417.84909691 energy(sigma->0) = -417.84848306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3650
total energy-change (2. order) :-0.4425483E-04 (-0.8111006E-07)
number of electron 674.0000014 magnetization -0.0024843
augmentation part 200.1843778 magnetization -0.0013535
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.187576 electrons x Angstroem
Tr[quadrupol] -14402.854943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction -11.787171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18200E-03 rms(broyden)= 0.18002E-03
rms(prec ) = 0.18777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
12.3483 7.9107 3.8693 2.5882 2.3853 2.1728 1.3900 1.3900 1.7713 1.3163
1.3163 1.2164 0.8506 0.8506 0.9511 0.9511 0.7118 0.7118 0.6358 0.6358
0.5263 0.5263 0.5353 0.1128 0.3995 0.3995 0.3713 0.3698 0.1641 0.1784
0.1904 0.1704 0.1696 0.3178 0.3104 0.2971 0.2833 0.2334 0.2692 0.2668
0.2537 0.2498 0.2441 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.86397982
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.81934780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35744601
PAW double counting = 61796.30850188 -60175.08371030
entropy T*S EENTRO = 0.00092074
eigenvalues EBANDS = -2501.27602401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84822040 eV
energy without entropy = -417.84914114 energy(sigma->0) = -417.84852731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2390412E-04 (-0.3017369E-07)
number of electron 674.0000014 magnetization -0.0003805
augmentation part 200.1843744 magnetization 0.0005831
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.187577 electrons x Angstroem
Tr[quadrupol] -14402.826565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction -12.346890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14630E-03 rms(broyden)= 0.14384E-03
rms(prec ) = 0.15059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
12.0490 6.7349 3.8849 2.1106 2.1106 1.8111 1.8111 1.8775 1.1030 1.0088
1.0088 0.8316 0.8316 0.6145 0.6145 0.7971 0.7753 0.6575 0.6575 0.6049
0.5206 0.4628 0.1142 0.3724 0.3724 0.1640 0.1694 0.1704 0.2046 0.3316
0.2269 0.3092 0.3092 0.2940 0.2424 0.2486 0.2552 0.2661 0.2728 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.30426032
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.84476110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35744796
PAW double counting = 61796.31228629 -60175.08753180
entropy T*S EENTRO = 0.00092042
eigenvalues EBANDS = -2500.69087965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84824430 eV
energy without entropy = -417.84916472 energy(sigma->0) = -417.84855111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2998
total energy-change (2. order) :-0.1579565E-04 (-0.2978301E-07)
number of electron 674.0000014 magnetization -0.0003414
augmentation part 200.1843473 magnetization 0.0000545
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.186895 electrons x Angstroem
Tr[quadrupol] -14403.166332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001022 eV
added-field ion interaction -5.610485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51361E-03 rms(broyden)= 0.51289E-03
rms(prec ) = 0.75122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
12.0516 6.7338 3.9125 2.5306 2.0724 2.0724 1.6851 1.6851 1.1764 1.1111
1.1111 0.8242 0.8242 0.8103 0.6104 0.6104 0.7504 0.0314 0.6714 0.6366
0.6366 0.5458 0.5458 0.4239 0.1640 0.1696 0.1705 0.3772 0.3573 0.2021
0.3301 0.2228 0.3164 0.2957 0.2916 0.2422 0.2486 0.2660 0.2707 0.2718
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.04067331
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.87010434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35752450
PAW double counting = 61796.33875709 -60175.11400309
entropy T*S EENTRO = 0.00092305
eigenvalues EBANDS = -2507.40204388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84826009 eV
energy without entropy = -417.84918315 energy(sigma->0) = -417.84856778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2255
total energy-change (2. order) :-0.3248198E-05 (-0.2745819E-08)
number of electron 674.0000014 magnetization -0.0003414
augmentation part 200.1843473 magnetization 0.0000545
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.186713 electrons x Angstroem
Tr[quadrupol] -14403.335736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001020 eV
added-field ion interaction -2.262511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38864864
Ewald energy TEWEN = 349108.84937995
-Hartree energ DENC = -399044.85867828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35750362
PAW double counting = 61796.34093925 -60175.11617932
entropy T*S EENTRO = 0.00092292
eigenvalues EBANDS = -2510.76143343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84826334 eV
energy without entropy = -417.84918626 energy(sigma->0) = -417.84857098
--------------------------------------------------------------------------------------------------------
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 -73.7920 2 -73.7915 3 -73.7947 4 -73.7828 5 -73.7841
6 -73.7667 7 -73.7839 8 -73.7828 9 -73.7690 10 -73.7830
11 -73.7834 12 -73.7854 13 -73.7679 14 -73.7821 15 -73.7832
16 -73.7603 17 -74.3201 18 -74.3135 19 -74.3290 20 -74.3208
21 -74.3184 22 -74.3214 23 -74.3152 24 -74.2911 25 -74.3171
26 -74.3230 27 -74.3161 28 -74.2934 29 -74.3308 30 -74.3230
31 -74.2880 32 -74.3245 33 -74.3345 34 -74.3230 35 -74.3431
36 -74.3267 37 -74.3202 38 -74.3286 39 -74.3273 40 -74.3204
41 -74.3216 42 -74.3346 43 -74.3286 44 -74.3258 45 -74.3225
46 -74.3299 47 -74.3239 48 -74.3155 49 -73.8874 50 -73.7939
51 -74.1396 52 -73.8024 53 -73.7957 54 -73.8225 55 -73.7946
56 -73.8364 57 -73.7987 58 -73.8020 59 -73.8168 60 -73.8294
61 -73.8327 62 -73.8109 63 -73.8393 64 -73.8310 65 -40.8601
66 -40.4409 67 -39.5544 68 -40.5882 69 -77.4962 70 -77.0072
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spin component 1
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.61103
E6 (eV) : -19.8724
E8 (eV) : -17.7386
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 384747.05674384026.96124************ -189.12495 239.99172 124.14850
Hartree394983.07970394411.10604************ -74.02734 182.77749 169.04088
E(xc) -2990.28956 -2990.98573 -3010.16376 -0.46760 0.17534 -0.27860
Local ************************797829.34874 239.27512 -416.35904 -300.05600
n-local 308.22511 307.98832 243.08538 -0.24206 0.02699 -0.83731
augment 3335.87971 3337.26172 3450.87051 1.12745 -0.79776 0.37923
Kinetic 9850.26800 9856.98094 10173.17510 22.34166 -4.99051 8.25506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.58048 -39.52234 -26.55449 -0.00002 -0.02025 -0.03322
-------------------------------------------------------------------------------------
Total -65.71979 -67.53526 -1.42213 -1.11775 0.80399 0.61854
in kB -34.04659 -34.98711 -0.73675 -0.57906 0.41651 0.32044
external pressure = -23.26 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.502E+01 -.213E+02 -.263E+04 -.503E+01 0.214E+02 0.263E+04 0.740E-02 -.659E-02 0.937E+00 0.194E-03 -.474E-04 0.121E-01
0.435E+02 -.497E+02 -.259E+04 -.436E+02 0.500E+02 0.259E+04 0.128E+00 -.232E+00 0.763E+00 -.109E-03 -.186E-03 0.123E-01
0.127E+01 0.119E+02 -.263E+04 -.127E+01 -.119E+02 0.263E+04 0.269E-02 0.230E-01 0.960E+00 -.621E-04 -.165E-03 0.121E-01
0.336E+02 0.430E+02 -.260E+04 -.338E+02 -.434E+02 0.260E+04 0.179E+00 0.340E+00 0.122E+01 -.154E-03 0.679E-04 0.121E-01
0.386E+02 0.664E+01 -.260E+04 -.390E+02 -.663E+01 0.260E+04 0.365E+00 -.113E-01 0.109E+01 0.247E-03 -.274E-03 0.122E-01
-.579E+01 0.166E+02 -.263E+04 0.577E+01 -.166E+02 0.263E+04 0.222E-01 0.460E-02 0.977E+00 0.571E-03 -.548E-05 0.121E-01
-.534E+02 0.101E+02 -.258E+04 0.535E+02 -.100E+02 0.258E+04 -.411E-01 -.175E-01 0.820E+00 0.499E-03 -.877E-04 0.121E-01
-.562E+01 0.362E+01 -.263E+04 0.561E+01 -.368E+01 0.263E+04 0.698E-02 0.635E-01 0.996E+00 -.212E-03 0.354E-03 0.119E-01
-.454E+02 -.573E+02 -.257E+04 0.454E+02 0.573E+02 0.257E+04 0.208E-01 0.595E-01 0.517E+00 0.593E-04 0.326E-03 0.118E-01
-.582E+00 -.311E+02 -.262E+04 0.618E+00 0.311E+02 0.262E+04 -.383E-01 0.333E-01 0.979E+00 0.825E-04 0.462E-03 0.120E-01
-.985E+01 -.209E+02 -.262E+04 0.981E+01 0.209E+02 0.262E+04 0.357E-01 0.536E-02 0.988E+00 0.247E-03 -.701E-04 0.119E-01
-.510E+02 0.863E+02 -.284E+03 0.548E+02 -.923E+02 0.283E+03 -.418E+01 0.661E+01 0.454E+00 -.470E-04 0.350E-04 -.955E-03
-.503E+02 -.642E+02 -.261E+03 0.535E+02 0.686E+02 0.259E+03 -.376E+01 -.516E+01 0.318E+01 -.479E-04 -.393E-04 -.896E-03
-.318E+02 0.150E+00 -.316E+03 0.379E+02 0.147E+00 0.317E+03 -.646E+01 -.404E+00 -.164E+01 -.160E-03 -.764E-05 -.962E-03
0.538E+02 -.786E+02 -.327E+03 -.576E+02 0.861E+02 0.328E+03 0.361E+01 -.734E+01 -.171E+01 0.639E-04 -.156E-03 -.980E-03
-.376E+01 0.238E+02 -.172E+04 -.283E+02 -.172E+02 0.174E+04 0.331E+02 -.638E+01 -.175E+02 -.213E-03 -.504E-04 -.594E-02
0.143E+03 0.643E+02 -.187E+04 -.159E+03 -.102E+03 0.186E+04 0.163E+02 0.376E+02 0.494E+01 -.824E-04 0.142E-03 -.605E-02
-.314E+03 0.204E+02 -.140E+04 0.363E+03 -.188E+02 0.138E+04 -.478E+02 -.218E+01 0.150E+02 -.243E-03 -.702E-04 -.616E-02
0.142E+03 -.252E+03 -.139E+04 -.165E+03 0.297E+03 0.140E+04 0.220E+02 -.446E+02 -.781E+01 0.189E-05 -.217E-03 -.639E-02
0.958E+02 0.214E+03 -.146E+04 -.982E+02 -.219E+03 0.146E+04 0.272E+01 0.548E+01 -.187E+01 -.104E-03 0.287E-05 -.629E-02
-----------------------------------------------------------------------------------------------
-.154E+02 0.163E+02 0.719E+01 -.156E-12 0.114E-12 -.118E-10 0.154E+02 -.163E+02 -.869E+01 -.824E-03 -.320E-03 0.151E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08495 6.40181 29.02738 -0.001332 0.002438 0.075569
9.70006 8.80042 29.02697 -0.000469 -0.000452 0.070786
8.31521 6.40187 29.02749 0.001831 0.004701 0.074450
6.92812 8.80179 29.02255 -0.002599 0.003396 0.062827
12.47090 3.99992 29.02949 0.009955 0.004700 0.096781
11.08361 1.59954 29.02307 0.016494 0.013252 0.077206
9.70001 3.99988 29.02306 0.002371 -0.002599 0.068524
2.76973 1.60027 29.02883 0.005607 0.009838 0.088700
15.24323 8.80389 29.02386 -0.000554 -0.012631 0.074632
13.85707 6.40243 29.02914 -0.000636 -0.012015 0.098833
12.47206 8.80182 29.02360 0.002191 0.001999 0.073633
5.54273 6.40236 29.02888 -0.002293 -0.006118 0.090760
8.31644 1.59923 29.02306 -0.011615 0.009138 0.074622
6.92960 4.00031 29.02874 -0.010045 0.004585 0.085707
5.54341 1.59931 29.02907 -0.011940 0.007563 0.093613
4.15616 4.00062 29.02656 -0.004966 0.000781 0.104129
12.47157 7.19734 2.28107 0.011934 0.009552 -0.161133
11.08829 4.80086 2.28006 -0.001368 -0.016143 -0.162334
9.70072 7.19953 2.28745 0.003770 0.000841 -0.173777
2.77661 4.79499 2.29686 -0.033742 0.031118 -0.202789
11.08390 9.60023 2.28044 0.013848 0.000570 -0.161686
4.15426 2.40518 2.29437 0.019094 -0.045916 -0.195476
8.31692 9.60134 2.27867 -0.008259 -0.000014 -0.162257
1.39645 2.40530 2.28877 -0.040991 -0.024147 -0.186958
8.31527 4.80159 2.27852 -0.005809 -0.022414 -0.159832
6.93015 7.20036 2.27964 -0.012430 -0.002645 -0.151025
5.53646 4.79628 2.29064 0.048286 0.020566 -0.196892
4.15658 7.19089 2.28370 0.003110 0.035685 -0.171513
9.70333 2.39689 2.27977 -0.005620 0.027989 -0.156650
8.31612 0.00069 2.27966 -0.016027 -0.014780 -0.166498
6.92033 2.40282 2.28285 0.030685 -0.010583 -0.174492
11.08677 0.00136 2.27768 0.019740 -0.013711 -0.166914
5.53361 3.19800 4.54273 0.011653 -0.007216 0.088074
4.15943 5.58903 4.54948 0.006406 0.019495 0.094357
2.78365 3.20139 4.55846 -0.016297 -0.015461 0.094298
12.47244 5.59615 4.53251 -0.013077 0.006826 0.066766
6.93455 0.79682 4.52490 0.006102 -0.004052 0.035925
11.09134 7.99669 4.52822 0.001318 0.001218 0.044237
4.15814 0.79134 4.53015 -0.002451 -0.016613 0.059694
13.86329 7.99712 4.52368 0.001871 0.006236 0.031692
9.70180 5.59155 4.53148 -0.005040 -0.002438 0.050810
8.32022 3.18882 4.51836 -0.001241 0.000481 0.023359
6.93295 5.59922 4.52534 0.016550 0.012499 0.043292
11.09076 3.19252 4.52530 -0.006892 -0.002042 0.041587
8.31376 7.99638 4.52954 -0.003853 -0.003515 0.044389
1.38489 0.79736 4.52400 -0.002233 -0.009220 0.039452
5.54080 7.99980 4.52123 0.002655 0.004105 0.025076
9.70308 0.79481 4.53392 0.001995 -0.003751 0.030119
6.95492 3.98653 6.77952 0.000309 -0.018554 -0.022063
5.55458 1.56714 6.81453 0.001939 -0.017705 0.029959
4.15863 3.98124 6.87182 -0.046729 0.013830 0.108678
8.32186 1.58521 6.83328 -0.002183 -0.012166 0.034619
5.55711 6.40603 6.81266 -0.014235 0.023373 0.026475
15.24781 8.79190 6.82501 -0.002037 -0.003448 0.032744
13.85115 6.40338 6.81947 -0.002562 0.010800 0.034279
12.47729 8.78771 6.82223 0.000291 0.002972 0.033464
2.76632 1.56826 6.81749 -0.006108 -0.006454 0.036839
12.45551 3.99032 6.82016 -0.013639 -0.000540 0.033841
11.08734 1.58677 6.82574 0.002174 0.002134 0.036812
9.70668 3.98826 6.82761 0.017818 0.001688 0.037582
9.70358 8.78238 6.82352 -0.002537 -0.000171 0.030675
8.32160 6.38991 6.83849 0.006480 0.010809 0.044023
6.93220 8.78772 6.82118 -0.002219 0.000301 0.031233
11.08569 6.39044 6.82595 -0.001561 0.000218 0.030074
7.25007 3.38329 9.58513 -0.302859 0.542529 -0.165996
7.25956 4.93000 9.19045 -0.602086 -0.812197 0.396063
5.17113 4.14685 9.37271 -0.323068 -0.105431 -0.262046
3.78803 4.92148 9.32529 -0.183008 0.138020 0.004136
6.70673 4.21226 9.65174 1.061189 0.198391 -0.321663
4.18691 4.05541 9.12367 0.166101 -0.060397 0.060386
8.47734 4.51866 11.77406 0.586761 -0.495124 0.127032
6.47743 5.73573 12.41985 -0.598385 0.060060 0.194000
7.10025 4.45027 12.20356 0.244466 0.535963 0.035180
-----------------------------------------------------------------------------------
total drift: 0.000170 0.000312 0.008193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4592980934 eV
energy without entropy= -455.4602210128 energy(sigma->0) = -455.45960573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.789
2 0.375 0.213 7.202 7.789
3 0.375 0.213 7.201 7.789
4 0.374 0.212 7.203 7.789
5 0.374 0.212 7.202 7.788
6 0.375 0.212 7.204 7.790
7 0.374 0.212 7.203 7.789
8 0.374 0.212 7.202 7.789
9 0.374 0.212 7.204 7.790
10 0.374 0.212 7.202 7.788
11 0.374 0.212 7.203 7.789
12 0.374 0.212 7.202 7.789
13 0.374 0.212 7.204 7.790
14 0.374 0.212 7.202 7.789
15 0.374 0.212 7.202 7.788
16 0.375 0.211 7.203 7.789
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.196 7.836
20 0.366 0.273 7.197 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.201 7.838
25 0.365 0.273 7.197 7.835
26 0.366 0.273 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.833
30 0.365 0.272 7.196 7.833
31 0.365 0.272 7.201 7.837
32 0.365 0.273 7.196 7.833
33 0.367 0.277 7.197 7.841
34 0.366 0.275 7.198 7.839
35 0.367 0.277 7.195 7.839
36 0.366 0.275 7.199 7.840
37 0.366 0.274 7.199 7.840
38 0.366 0.274 7.198 7.838
39 0.366 0.275 7.199 7.840
40 0.366 0.274 7.200 7.840
41 0.366 0.273 7.199 7.838
42 0.367 0.276 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.199 7.839
46 0.366 0.275 7.198 7.839
47 0.367 0.275 7.199 7.841
48 0.366 0.275 7.200 7.841
49 0.376 0.225 7.215 7.815
50 0.375 0.214 7.211 7.801
51 0.356 0.240 7.167 7.763
52 0.376 0.216 7.204 7.797
53 0.376 0.216 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.377 0.217 7.200 7.794
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.798
59 0.376 0.216 7.202 7.793
60 0.376 0.218 7.202 7.796
61 0.377 0.216 7.200 7.794
62 0.377 0.218 7.204 7.799
63 0.377 0.217 7.200 7.793
64 0.377 0.217 7.200 7.794
65 1.140 0.596 0.337 2.073
66 1.103 0.580 0.317 2.000
67 1.125 0.741 0.332 2.198
68 1.176 0.630 0.353 2.158
69 0.147 0.640 0.000 0.787
70 0.147 0.639 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.520 0.701 0.112 1.333
--------------------------------------------------
tot 29.36 21.42 462.28 513.06
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5690.209
User time (sec): 4583.464
System time (sec): 1106.745
Elapsed time (sec): 5695.052
Maximum memory used (kb): 217292.
Average memory used (kb): N/A
Minor page faults: 222684
Major page faults: 8
Voluntary context switches: 3220