iterations/neb2_max1_image04_iter5_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 2024.10.01 06:02:03
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 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.79
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.79 26 2.79
23 2.79
5 0.916 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
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 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.166 0.167 1.000- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.80
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 2.79 32 2.79
28 2.80
10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
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 2.79 21 2.79
17 2.80
12 0.166 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
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 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.166 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
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 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.80
20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
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 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.79 5 2.79 6 2.80
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 2.77
27 2.78 14 2.79 3 2.79 7 2.79
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 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.76 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 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 2.76 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 2.79 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 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 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 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 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 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- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.77
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.156- 24 2.76 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 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 29 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.83 34 2.83
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 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 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 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81
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 2.80 45 2.80
39 2.81
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 2.81 43 2.82
45 2.82
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 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.478 0.353 0.330- 69 0.98 66 1.57 67 2.22
66 0.398 0.512 0.317- 69 0.99 65 1.57 67 2.21 49 2.63
67 0.251 0.432 0.323- 70 1.01 68 1.59 66 2.21 65 2.22 51 2.70
68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.335- 65 0.98 66 0.99
70 0.168 0.424 0.314- 68 0.98 67 1.01
71 0.533 0.467 0.405-
72 0.285 0.596 0.429-
73 0.405 0.467 0.415-
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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666436090 0.666637490 0.999527640
0.416540110 0.916531270 0.999519280
0.416533710 0.666642620 0.999523190
0.166483280 0.916620950 0.999424750
0.916485740 0.416550410 0.999582520
0.916408580 0.166556350 0.999444870
0.666533080 0.416542530 0.999438960
0.166459360 0.166597190 0.999573120
0.916411110 0.916745260 0.999451200
0.916430140 0.666675260 0.999562220
0.666507520 0.916612510 0.999450780
0.166478820 0.666671290 0.999546830
0.666657250 0.166526690 0.999442530
0.416582910 0.416566240 0.999548750
0.416583240 0.166529190 0.999568410
0.166485090 0.416583800 0.999523480
0.749939790 0.749698750 0.078287940
0.749960680 0.499935460 0.078268020
0.499925850 0.749828600 0.078405480
0.000319760 0.499584160 0.078610830
0.499775880 0.999841330 0.078278910
0.249576600 0.250220850 0.078568790
0.249996300 0.999917500 0.078241360
0.000301570 0.250227410 0.078458620
0.499879760 0.499977040 0.078222510
0.249956050 0.749895210 0.078243120
0.249666200 0.499668040 0.078466300
0.000129900 0.749344730 0.078323450
0.750120160 0.249722620 0.078261260
0.749912630 0.999980920 0.078254340
0.499365880 0.250060850 0.078318680
0.999838310 0.000032150 0.078210440
0.332420490 0.333003030 0.156269930
0.083999040 0.582057850 0.156474710
0.084304120 0.333422050 0.156850860
0.833448160 0.582801860 0.155899800
0.583893630 0.082911790 0.155649170
0.583866690 0.832761550 0.155775840
0.333756310 0.082334110 0.155824180
0.833858700 0.832864310 0.155599440
0.583775620 0.582374370 0.155879830
0.584351180 0.332065460 0.155408190
0.333638570 0.583180390 0.155630000
0.834024850 0.332468380 0.155658320
0.333438810 0.832751670 0.155812550
0.083315160 0.083001170 0.155625190
0.083075470 0.833171690 0.155503330
0.833702080 0.082719850 0.155974710
0.419679520 0.415123880 0.233331880
0.419334260 0.163120120 0.234600200
0.167557860 0.414670160 0.236845390
0.667934890 0.165064480 0.235258350
0.167486880 0.667333960 0.234477900
0.917342890 0.915626520 0.234984650
0.915643220 0.666999660 0.234773010
0.667688830 0.915222020 0.234901350
0.167729870 0.163215780 0.234723900
0.915425750 0.415579410 0.234824770
0.917318760 0.165260800 0.235007950
0.667720560 0.415334440 0.235076490
0.417804350 0.914660620 0.234945780
0.417725490 0.665500320 0.235404020
0.167510680 0.915242520 0.234860670
0.666996460 0.665552740 0.235028640
0.477914650 0.353068990 0.329680120
0.398079490 0.512119490 0.317332060
0.251138110 0.432417810 0.322765420
0.085816780 0.514199260 0.320808300
0.389957470 0.440051480 0.334782010
0.167662360 0.423831580 0.314065020
0.533112710 0.466927260 0.404734660
0.284572950 0.596155270 0.428540830
0.405459170 0.466626640 0.414643370
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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 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)
0.66643609 0.66663749 0.99952764
0.41654011 0.91653127 0.99951928
0.41653371 0.66664262 0.99952319
0.16648328 0.91662095 0.99942475
0.91648574 0.41655041 0.99958252
0.91640858 0.16655635 0.99944487
0.66653308 0.41654253 0.99943896
0.16645936 0.16659719 0.99957312
0.91641111 0.91674526 0.99945120
0.91643014 0.66667526 0.99956222
0.66650752 0.91661251 0.99945078
0.16647882 0.66667129 0.99954683
0.66665725 0.16652669 0.99944253
0.41658291 0.41656624 0.99954875
0.41658324 0.16652919 0.99956841
0.16648509 0.41658380 0.99952348
0.74993979 0.74969875 0.07828794
0.74996068 0.49993546 0.07826802
0.49992585 0.74982860 0.07840548
0.00031976 0.49958416 0.07861083
0.49977588 0.99984133 0.07827891
0.24957660 0.25022085 0.07856879
0.24999630 0.99991750 0.07824136
0.00030157 0.25022741 0.07845862
0.49987976 0.49997704 0.07822251
0.24995605 0.74989521 0.07824312
0.24966620 0.49966804 0.07846630
0.00012990 0.74934473 0.07832345
0.75012016 0.24972262 0.07826126
0.74991263 0.99998092 0.07825434
0.49936588 0.25006085 0.07831868
0.99983831 0.00003215 0.07821044
0.33242049 0.33300303 0.15626993
0.08399904 0.58205785 0.15647471
0.08430412 0.33342205 0.15685086
0.83344816 0.58280186 0.15589980
0.58389363 0.08291179 0.15564917
0.58386669 0.83276155 0.15577584
0.33375631 0.08233411 0.15582418
0.83385870 0.83286431 0.15559944
0.58377562 0.58237437 0.15587983
0.58435118 0.33206546 0.15540819
0.33363857 0.58318039 0.15563000
0.83402485 0.33246838 0.15565832
0.33343881 0.83275167 0.15581255
0.08331516 0.08300117 0.15562519
0.08307547 0.83317169 0.15550333
0.83370208 0.08271985 0.15597471
0.41967952 0.41512388 0.23333188
0.41933426 0.16312012 0.23460020
0.16755786 0.41467016 0.23684539
0.66793489 0.16506448 0.23525835
0.16748688 0.66733396 0.23447790
0.91734289 0.91562652 0.23498465
0.91564322 0.66699966 0.23477301
0.66768883 0.91522202 0.23490135
0.16772987 0.16321578 0.23472390
0.91542575 0.41557941 0.23482477
0.91731876 0.16526080 0.23500795
0.66772056 0.41533444 0.23507649
0.41780435 0.91466062 0.23494578
0.41772549 0.66550032 0.23540402
0.16751068 0.91524252 0.23486067
0.66699646 0.66555274 0.23502864
0.47791465 0.35306899 0.32968012
0.39807949 0.51211949 0.31733206
0.25113811 0.43241781 0.32276542
0.08581678 0.51419926 0.32080830
0.38995747 0.44005148 0.33478201
0.16766236 0.42383158 0.31406502
0.53311271 0.46692726 0.40473466
0.28457295 0.59615527 0.42854083
0.40545917 0.46662664 0.41464337
position of ions in cartesian coordinates (Angst):
11.08418183 6.40074454 29.03868688
9.69888377 8.80010892 29.03844401
8.31356758 6.40079380 29.03855760
6.92702585 8.80096998 29.03569768
12.47011207 3.99952418 29.04028128
11.08342704 1.59919696 29.03628222
9.69886825 3.99944852 29.03611052
2.76904146 1.59958909 29.04000819
15.24208978 8.80216355 29.03646612
13.85605023 6.40110719 29.03969152
12.47069779 8.80088895 29.03645392
5.54139297 6.40106907 29.03924440
8.31429461 1.59891218 29.03621423
6.92782716 3.99967617 29.03930018
5.54176294 1.59893618 29.03987135
4.15511499 3.99984478 29.03856603
12.47042494 7.19826030 2.27445334
11.08610624 4.80014883 2.27387461
9.69926522 7.19950706 2.27786816
2.77296494 4.79677581 2.28383407
11.08353557 9.60001354 2.27419099
4.15411756 2.40250475 2.28261271
8.31467660 9.60074489 2.27310008
1.39046660 2.40256774 2.27941200
8.31371460 4.80054806 2.27255244
6.92824430 7.20014662 2.27315121
5.53790896 4.79758118 2.27963513
4.15539521 7.19486117 2.27548499
9.70083202 2.39772098 2.27367822
13.85755051 9.60135382 2.27347718
6.92261937 2.40096851 2.27534641
11.08528554 0.00030869 2.27220178
5.53149835 3.19734092 4.54001809
4.15789752 5.58864999 4.54596744
2.78297980 3.20136416 4.55689551
12.47108933 5.59579363 4.52926492
6.93318762 0.79608062 4.52198352
11.08964357 7.99579085 4.52566358
4.15673784 0.79053401 4.52706798
13.86184962 7.99677751 4.52053874
9.70062508 5.59168907 4.52868474
8.31943134 3.18833881 4.51498247
6.93184876 5.59942810 4.52142658
11.08977191 3.19220746 4.52224935
8.31311995 7.99569599 4.52673010
1.38381968 0.79693881 4.52128684
5.53969500 7.99972883 4.51774651
9.70172491 0.79423770 4.53144124
6.95416331 3.98582730 6.77885346
5.55336521 1.56620387 6.81570122
4.15640052 3.98147089 6.88092940
8.32035399 1.58487272 6.83482206
5.55624270 6.40743172 6.81214811
15.24621866 8.79142193 6.82687041
13.84912402 6.40422193 6.82072176
12.47608674 8.78753811 6.82445035
2.76438280 1.56712235 6.81929500
12.45297738 3.99020109 6.82222551
11.08633630 1.58675769 6.82754734
9.70533674 3.98784900 6.82953859
9.70253042 8.78214780 6.82574115
8.32044845 6.38982596 6.83905412
6.93077527 8.78773494 6.82326850
11.08438134 6.39032927 6.82814843
7.25581220 3.39000498 9.57800204
7.25237625 4.91713424 9.21926114
5.18142960 4.15187561 9.37711334
3.80187993 4.93710323 9.32025429
6.76282282 4.22517058 9.72622424
4.20834497 4.06943461 9.12434575
8.49895519 4.48321937 11.75851732
6.45978874 5.72400689 12.45014393
7.08200669 4.48033296 12.04638922
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4217685E+04 (-0.2538299E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.176785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726450
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -400031.04133596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84882283
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00013031
eigenvalues EBANDS = 2458.34120269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.68461193 eV
energy without entropy = 4217.68448162 energy(sigma->0) = 4217.68456849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323375E+04 (-0.3924726E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.176785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726450
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -400031.04133596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84882283
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00244724
eigenvalues EBANDS = -1865.03146864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.69063696 eV
energy without entropy = -105.68818971 energy(sigma->0) = -105.68982121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3212931E+03 (-0.3006634E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.176785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726450
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -400031.04133596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84882283
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01445392
eigenvalues EBANDS = -2186.34143580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98370296 eV
energy without entropy = -426.99815687 energy(sigma->0) = -426.98852093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8509972E+01 (-0.8409641E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.176785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726450
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -400031.04133596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84882283
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01498433
eigenvalues EBANDS = -2194.85193865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.49367539 eV
energy without entropy = -435.50865972 energy(sigma->0) = -435.49867016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2845983E+00 (-0.2839516E+00)
number of electron 674.0000014 magnetization 69.8811210
augmentation part 188.3660273 magnetization 53.6090037
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.176785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10030E+02 rms(broyden)= 0.10030E+02
rms(prec ) = 0.10104E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726450
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -400031.04133596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84882283
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01500781
eigenvalues EBANDS = -2195.13656040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.77827365 eV
energy without entropy = -435.79328147 energy(sigma->0) = -435.78327626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4787451E+02 (-0.1081968E+02)
number of electron 674.0000015 magnetization 66.9977259
augmentation part 199.4843329 magnetization 50.9611556
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.807161 electrons x Angstroem
Tr[quadrupol] -14387.937152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019060 eV
added-field ion interaction 19.410016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72081E+01 rms(broyden)= 0.72075E+01
rms(prec ) = 0.76829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.04314212
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399173.69992472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.94269233
PAW double counting = 52133.67405454 -50425.75745300
entropy T*S EENTRO = 0.02382015
eigenvalues EBANDS = -2939.16669692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.90376164 eV
energy without entropy = -387.92758179 energy(sigma->0) = -387.91170169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.3837497E+03 (-0.4153068E+02)
number of electron 674.0000013 magnetization 65.3695096
augmentation part 182.2365682 magnetization 47.7998336
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.308768 electrons x Angstroem
Tr[quadrupol] -14406.669001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.164359 eV
added-field ion interaction -170.531583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14470E+02 rms(broyden)= 0.14470E+02
rms(prec ) = 0.19318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
1.0864 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.95624325
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -400076.25426705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.79703150
PAW double counting = 56202.39556828 -54528.59867175
entropy T*S EENTRO = -0.00151856
eigenvalues EBANDS = -2187.98443895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.65344944 eV
energy without entropy = -771.65193088 energy(sigma->0) = -771.65294325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10082
total energy-change (2. order) : 0.2743391E+03 (-0.1148654E+02)
number of electron 674.0000015 magnetization 62.5869042
augmentation part 196.1778480 magnetization 49.9825562
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.458825 electrons x Angstroem
Tr[quadrupol] -14406.046296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176870 eV
added-field ion interaction 73.800410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91061E+01 rms(broyden)= 0.91058E+01
rms(prec ) = 0.10374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
1.4234 0.3413 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.27572597
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399779.24960832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.31616767
PAW double counting = 58196.93208818 -56547.92824134
entropy T*S EENTRO = 0.00986537
eigenvalues EBANDS = -2431.70690100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.31429961 eV
energy without entropy = -497.32416499 energy(sigma->0) = -497.31758807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.9201855E+02 (-0.6892180E+01)
number of electron 674.0000014 magnetization 60.2983673
augmentation part 201.0920687 magnetization 47.9207952
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.068869 electrons x Angstroem
Tr[quadrupol] -14384.614323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -1.450640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53170E+01 rms(broyden)= 0.53169E+01
rms(prec ) = 0.68551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.7186 0.6003 0.3937 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20140713
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399153.13474290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68835165
PAW double counting = 60906.36279736 -59286.53527003
entropy T*S EENTRO = -0.00135515
eigenvalues EBANDS = -2865.91354008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.29574815 eV
energy without entropy = -405.29439300 energy(sigma->0) = -405.29529643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.8036656E+01 (-0.4302155E+01)
number of electron 674.0000015 magnetization 58.6480047
augmentation part 200.0943190 magnetization 43.7373816
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.205479 electrons x Angstroem
Tr[quadrupol] -14406.827408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.142300 eV
added-field ion interaction -59.616056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45538E+01 rms(broyden)= 0.45533E+01
rms(prec ) = 0.64158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
1.8789 0.6583 0.3897 0.3897 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.89383034
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399709.37498133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15320548
PAW double counting = 61380.40931463 -59753.73883882
entropy T*S EENTRO = -0.02353684
eigenvalues EBANDS = -2249.61468900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.25909169 eV
energy without entropy = -397.23555484 energy(sigma->0) = -397.25124607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.6880146E+01 (-0.2428921E+01)
number of electron 674.0000015 magnetization 56.9093313
augmentation part 199.4509435 magnetization 41.5481584
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.537377 electrons x Angstroem
Tr[quadrupol] -14418.242790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008448 eV
added-field ion interaction -17.732423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46228E+01 rms(broyden)= 0.46226E+01
rms(prec ) = 0.59094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
2.1656 0.7380 0.4083 0.4083 0.1304 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.91131437
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399947.70095758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30756269
PAW double counting = 61873.31259577 -60248.16261588
entropy T*S EENTRO = -0.00188534
eigenvalues EBANDS = -2047.08156406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37894618 eV
energy without entropy = -390.37706084 energy(sigma->0) = -390.37831773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.1511820E+02 (-0.7652864E+00)
number of electron 674.0000015 magnetization 55.9772163
augmentation part 200.4742290 magnetization 40.1179268
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.144902 electrons x Angstroem
Tr[quadrupol] -14409.481250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction 5.646149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27895E+01 rms(broyden)= 0.27887E+01
rms(prec ) = 0.34839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
2.0706 0.6448 0.6448 0.3578 0.3578 0.1292 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.29772002
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399751.58467049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04116774
PAW double counting = 62626.84328358 -61010.78412363
entropy T*S EENTRO = -0.00049279
eigenvalues EBANDS = -2241.11023711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.26074882 eV
energy without entropy = -375.26025603 energy(sigma->0) = -375.26058455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.2274120E+00 (-0.3198331E+00)
number of electron 674.0000015 magnetization 55.3446455
augmentation part 200.8280347 magnetization 39.3055618
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.342639 electrons x Angstroem
Tr[quadrupol] -14405.172054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003435 eV
added-field ion interaction 9.261828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23820E+01 rms(broyden)= 0.23819E+01
rms(prec ) = 0.30597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
2.0814 0.5047 0.5047 0.4790 0.4119 0.4119 0.1296 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.91057870
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399651.18533189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96735949
PAW double counting = 62366.46379968 -60748.37895366
entropy T*S EENTRO = -0.00517538
eigenvalues EBANDS = -2346.29704159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.48816080 eV
energy without entropy = -375.48298542 energy(sigma->0) = -375.48643568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.1016920E+01 (-0.1292834E+00)
number of electron 674.0000015 magnetization 54.0055949
augmentation part 200.8801370 magnetization 37.9851217
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.354444 electrons x Angstroem
Tr[quadrupol] -14402.596934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003675 eV
added-field ion interaction 12.753508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15476E+01 rms(broyden)= 0.15476E+01
rms(prec ) = 0.18444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
2.1343 0.7447 0.7447 0.6131 0.3823 0.3823 0.1294 0.2342 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.40201837
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399594.33629556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21188740
PAW double counting = 62359.23271630 -60741.08725367
entropy T*S EENTRO = -0.00979900
eigenvalues EBANDS = -2403.92111814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47124044 eV
energy without entropy = -374.46144143 energy(sigma->0) = -374.46797410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.3137391E+01 (-0.1282536E+00)
number of electron 674.0000015 magnetization 51.9796395
augmentation part 201.0044697 magnetization 35.9072635
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.410913 electrons x Angstroem
Tr[quadrupol] -14397.410702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction 12.333338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12273E+01 rms(broyden)= 0.12272E+01
rms(prec ) = 0.13677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.0943 0.9064 0.9064 0.5499 0.5499 0.3586 0.3586 0.1294 0.2302 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.98058370
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399498.78205437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13381372
PAW double counting = 62458.46440658 -60841.45940623
entropy T*S EENTRO = -0.00433650
eigenvalues EBANDS = -2497.97824227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60863151 eV
energy without entropy = -377.60429501 energy(sigma->0) = -377.60718601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.5728534E+01 (-0.1352071E+00)
number of electron 674.0000015 magnetization 49.5689445
augmentation part 200.9108659 magnetization 34.2803454
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.529773 electrons x Angstroem
Tr[quadrupol] -14396.125279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008211 eV
added-field ion interaction 31.707214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14281E+01 rms(broyden)= 0.14281E+01
rms(prec ) = 0.17427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
1.8046 1.1254 1.1254 0.6938 0.6938 0.3561 0.3561 0.3413 0.1295 0.2410
0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.35118858
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399471.31007838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.08229067
PAW double counting = 62398.30182814 -60779.80652868
entropy T*S EENTRO = -0.02106315
eigenvalues EBANDS = -2548.97140682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33716578 eV
energy without entropy = -383.31610262 energy(sigma->0) = -383.33014473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.3797215E+01 (-0.1563121E+00)
number of electron 674.0000015 magnetization 47.5364340
augmentation part 200.5555674 magnetization 32.3253708
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.601998 electrons x Angstroem
Tr[quadrupol] -14396.194873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010602 eV
added-field ion interaction 25.253183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99315E+00 rms(broyden)= 0.99312E+00
rms(prec ) = 0.11578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
1.7537 1.7537 0.9373 0.6928 0.6928 0.5640 0.3513 0.3513 0.1295 0.2498
0.2224 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.89476641
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399499.01648510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73647239
PAW double counting = 62245.46669733 -60623.89797618
entropy T*S EENTRO = -0.00289426
eigenvalues EBANDS = -2519.35156547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.13438103 eV
energy without entropy = -387.13148677 energy(sigma->0) = -387.13341627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10445
total energy-change (2. order) :-0.3234917E+01 (-0.7228566E-01)
number of electron 674.0000015 magnetization 44.9020659
augmentation part 200.4226418 magnetization 30.1951198
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.692257 electrons x Angstroem
Tr[quadrupol] -14396.147979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014020 eV
added-field ion interaction 24.908611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70336E+00 rms(broyden)= 0.70334E+00
rms(prec ) = 0.77944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
1.9227 1.9227 0.9406 0.6722 0.6722 0.6602 0.3638 0.3638 0.3976 0.1295
0.2384 0.2320 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.54677723
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399506.34562223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.30732316
PAW double counting = 62244.64077985 -60622.49448023
entropy T*S EENTRO = -0.00717638
eigenvalues EBANDS = -2513.05350287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.36929760 eV
energy without entropy = -390.36212122 energy(sigma->0) = -390.36690548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.3827786E+01 (-0.7409157E-01)
number of electron 674.0000015 magnetization 41.6652256
augmentation part 200.4357790 magnetization 27.7779629
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.789757 electrons x Angstroem
Tr[quadrupol] -14395.140897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018247 eV
added-field ion interaction 26.060474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66987E+00 rms(broyden)= 0.66986E+00
rms(prec ) = 0.75521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1048 2.1048 0.9009 0.9009 0.7160 0.7160 0.6204 0.3610 0.3610 0.1295
0.3189 0.2422 0.2270 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.69441319
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399485.93797435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62103831
PAW double counting = 62294.78684189 -60673.22140893
entropy T*S EENTRO = -0.01284626
eigenvalues EBANDS = -2535.16375152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.19708380 eV
energy without entropy = -394.18423754 energy(sigma->0) = -394.19280171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.3275269E+01 (-0.9535795E-01)
number of electron 674.0000015 magnetization 38.2746794
augmentation part 200.4818307 magnetization 25.5627372
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.841268 electrons x Angstroem
Tr[quadrupol] -14395.048499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020705 eV
added-field ion interaction 42.820373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72113E+00 rms(broyden)= 0.72113E+00
rms(prec ) = 0.83455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
2.2523 2.2523 1.0841 1.0841 0.7113 0.7113 0.5344 0.4585 0.3572 0.3572
0.1295 0.3129 0.2377 0.2249 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.45185446
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399466.47704736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.47093877
PAW double counting = 62300.99060932 -60679.82122571
entropy T*S EENTRO = -0.01524247
eigenvalues EBANDS = -2572.10884372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.47235284 eV
energy without entropy = -397.45711038 energy(sigma->0) = -397.46727202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11755
total energy-change (2. order) :-0.2890115E+01 (-0.1043344E+00)
number of electron 674.0000015 magnetization 35.3651119
augmentation part 200.4251278 magnetization 23.9926281
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.847976 electrons x Angstroem
Tr[quadrupol] -14395.278183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021036 eV
added-field ion interaction 43.161801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67578E+00 rms(broyden)= 0.67577E+00
rms(prec ) = 0.76545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.5888 2.3484 1.2422 1.2422 0.6864 0.6864 0.5864 0.5864 0.3579 0.3579
0.1295 0.3468 0.1888 0.2255 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.79295099
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399468.24164288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.51845842
PAW double counting = 62263.05160721 -60641.76214309
entropy T*S EENTRO = -0.01523407
eigenvalues EBANDS = -2571.74306876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.36246832 eV
energy without entropy = -400.34723425 energy(sigma->0) = -400.35739030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.2552904E+01 (-0.7304754E-01)
number of electron 674.0000015 magnetization 29.8131023
augmentation part 200.3268704 magnetization 19.5083034
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.796800 electrons x Angstroem
Tr[quadrupol] -14395.698619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018574 eV
added-field ion interaction 38.179584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60908E+00 rms(broyden)= 0.60908E+00
rms(prec ) = 0.69137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
3.8786 2.2944 1.3831 1.3831 0.6850 0.6850 0.6689 0.6689 0.3590 0.3590
0.4284 0.1295 0.2959 0.2414 0.2260 0.1887 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.81319637
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399478.64649369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.64524675
PAW double counting = 62200.98631831 -60579.30367891
entropy T*S EENTRO = -0.01599974
eigenvalues EBANDS = -2557.43056547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91537251 eV
energy without entropy = -402.89937278 energy(sigma->0) = -402.91003927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12827
total energy-change (2. order) :-0.4336288E+01 (-0.1894566E+00)
number of electron 674.0000015 magnetization 26.3431409
augmentation part 200.1145701 magnetization 18.3017316
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.633892 electrons x Angstroem
Tr[quadrupol] -14396.886173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011755 eV
added-field ion interaction 26.591121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64358E+00 rms(broyden)= 0.64357E+00
rms(prec ) = 0.76140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
4.5933 2.3855 1.4160 1.4160 0.6906 0.6906 0.6858 0.6858 0.5286 0.3590
0.3590 0.1295 0.3034 0.3034 0.2351 0.2271 0.1888 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.23155157
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399505.63672638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.41748430
PAW double counting = 62078.07414855 -60455.69519296
entropy T*S EENTRO = -0.02508419
eigenvalues EBANDS = -2520.65444499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.25166024 eV
energy without entropy = -407.22657605 energy(sigma->0) = -407.24329884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11911
total energy-change (2. order) :-0.2089507E+01 (-0.6747833E-01)
number of electron 674.0000015 magnetization 25.0288723
augmentation part 200.0155020 magnetization 18.6695560
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.469783 electrons x Angstroem
Tr[quadrupol] -14398.132674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006456 eV
added-field ion interaction 16.903610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69341E+00 rms(broyden)= 0.69340E+00
rms(prec ) = 0.83696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
4.5714 2.3746 1.4132 1.4132 0.6902 0.6902 0.6865 0.6865 0.5292 0.3590
0.3590 0.1295 0.3045 0.3045 0.2357 0.2270 0.1887 0.1905 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54933893
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399528.24335226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83165920
PAW double counting = 61996.70558311 -60374.01096929
entropy T*S EENTRO = -0.02229597
eigenvalues EBANDS = -2489.18773432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34116675 eV
energy without entropy = -409.31887078 energy(sigma->0) = -409.33373476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.3184521E+00 (-0.1063702E-01)
number of electron 674.0000015 magnetization 24.5146783
augmentation part 199.9868105 magnetization 18.7492710
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.440361 electrons x Angstroem
Tr[quadrupol] -14399.820862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005673 eV
added-field ion interaction 34.239053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63788E+00 rms(broyden)= 0.63787E+00
rms(prec ) = 0.75702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
4.5428 2.3616 1.4083 1.4083 0.6918 0.6918 0.6935 0.6935 0.4204 0.5496
0.3589 0.3589 0.3114 0.3114 0.1295 0.2343 0.2277 0.1899 0.1899 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.88556524
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399539.33349797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57471863
PAW double counting = 61963.46322911 -60340.65531875
entropy T*S EENTRO = -0.02184286
eigenvalues EBANDS = -2495.60907607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65961881 eV
energy without entropy = -409.63777595 energy(sigma->0) = -409.65233786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.3198872E+00 (-0.2450312E-02)
number of electron 674.0000015 magnetization 24.6471048
augmentation part 199.9802933 magnetization 19.1420435
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.442067 electrons x Angstroem
Tr[quadrupol] -14400.550674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005717 eV
added-field ion interaction 43.604459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62577E+00 rms(broyden)= 0.62577E+00
rms(prec ) = 0.73514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
4.5371 2.3544 1.4054 1.4054 0.8321 0.6939 0.6939 0.6950 0.6950 0.5546
0.3589 0.3589 0.1295 0.3053 0.3053 0.2371 0.2371 0.2349 0.2270 0.1901
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.25092767
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399543.22861331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27012121
PAW double counting = 61953.08782816 -60330.26982392
entropy T*S EENTRO = -0.02137456
eigenvalues EBANDS = -2501.10517517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97950605 eV
energy without entropy = -409.95813150 energy(sigma->0) = -409.97238120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) : 0.7846830E-02 (-0.3758060E-03)
number of electron 674.0000015 magnetization 25.2286657
augmentation part 199.9799634 magnetization 19.6565375
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.466345 electrons x Angstroem
Tr[quadrupol] -14400.682587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006362 eV
added-field ion interaction 50.173279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61017E+00 rms(broyden)= 0.61017E+00
rms(prec ) = 0.71026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
4.5256 2.3537 1.4035 1.4035 0.9761 0.6943 0.6943 0.6960 0.6960 0.5513
0.3589 0.3589 0.1295 0.3030 0.3030 0.2549 0.2549 0.2351 0.2269 0.1887
0.1902 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.81910250
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399542.48457062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.25674792
PAW double counting = 61955.62625294 -60332.81053084
entropy T*S EENTRO = -0.02240217
eigenvalues EBANDS = -2508.39286283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97165922 eV
energy without entropy = -409.94925706 energy(sigma->0) = -409.96419183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.9714208E-01 (-0.5788453E-03)
number of electron 674.0000015 magnetization 28.5019991
augmentation part 199.9937134 magnetization 22.6141748
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.495121 electrons x Angstroem
Tr[quadrupol] -14400.583113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007172 eV
added-field ion interaction 56.223776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61708E+00 rms(broyden)= 0.61708E+00
rms(prec ) = 0.72423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
4.7464 3.6100 2.3752 1.3981 1.3981 0.7993 0.7993 0.7040 0.7040 0.6598
0.6598 0.5376 0.3587 0.3587 0.1295 0.3234 0.3234 0.2431 0.2431 0.2247
0.1884 0.1923 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.86879005
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399537.39730707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34689834
PAW double counting = 61962.07643537 -60339.25719633
entropy T*S EENTRO = -0.02288231
eigenvalues EBANDS = -2519.52585903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87451714 eV
energy without entropy = -409.85163483 energy(sigma->0) = -409.86688970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16165
total energy-change (2. order) : 0.2958264E+00 (-0.1547883E-01)
number of electron 674.0000015 magnetization 33.3864447
augmentation part 200.0665729 magnetization 25.8523791
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.490643 electrons x Angstroem
Tr[quadrupol] -14397.601922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007043 eV
added-field ion interaction 35.220816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88529E+00 rms(broyden)= 0.88529E+00
rms(prec ) = 0.11313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
6.3685 4.9950 2.4438 1.4224 1.4224 0.9225 0.9225 0.6946 0.6946 0.6565
0.6565 0.5443 0.3586 0.3586 0.1295 0.3252 0.3252 0.2838 0.2529 0.2377
0.2259 0.1884 0.1910 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.86595884
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399505.63993776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13319983
PAW double counting = 61974.18213248 -60351.28404125
entropy T*S EENTRO = -0.02511268
eigenvalues EBANDS = -2530.84749408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57869076 eV
energy without entropy = -409.55357808 energy(sigma->0) = -409.57031987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16347
total energy-change (2. order) : 0.1511186E+01 (-0.1790279E-01)
number of electron 674.0000015 magnetization 31.9736278
augmentation part 200.0632653 magnetization 22.2029691
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.597613 electrons x Angstroem
Tr[quadrupol] -14395.236290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010448 eV
added-field ion interaction 30.418344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91017E+00 rms(broyden)= 0.91016E+00
rms(prec ) = 0.11592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
6.2545 5.0085 2.4423 1.4221 1.4221 0.9226 0.9226 0.6949 0.6949 0.6551
0.6551 0.5450 0.3586 0.3586 0.3255 0.3255 0.1295 0.2839 0.2524 0.2378
0.2259 0.1884 0.1910 0.1728 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.06008199
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399480.42837456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.07848202
PAW double counting = 62000.37774525 -60377.23728542
entropy T*S EENTRO = -0.01158256
eigenvalues EBANDS = -2551.94317489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06750429 eV
energy without entropy = -408.05592174 energy(sigma->0) = -408.06364344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.6026606E+00 (-0.1435875E-02)
number of electron 674.0000015 magnetization 22.6079327
augmentation part 200.0667910 magnetization 13.3421957
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.540870 electrons x Angstroem
Tr[quadrupol] -14395.338416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008558 eV
added-field ion interaction 22.688944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94195E+00 rms(broyden)= 0.94195E+00
rms(prec ) = 0.12097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
6.1705 2.3425 2.3425 2.4013 1.4471 1.4471 0.9602 0.9602 0.6957 0.6957
0.6255 0.6255 0.5584 0.3586 0.3586 0.3640 0.3640 0.1295 0.3015 0.2520
0.2382 0.2274 0.2220 0.1884 0.1912 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.33257103
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399486.40626607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.45687653
PAW double counting = 61986.51923712 -60363.40248864
entropy T*S EENTRO = -0.01922681
eigenvalues EBANDS = -2538.18747194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67016491 eV
energy without entropy = -408.65093809 energy(sigma->0) = -408.66375597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17313
total energy-change (2. order) :-0.2075664E+01 (-0.6672494E-01)
number of electron 674.0000015 magnetization 13.1567978
augmentation part 199.9984453 magnetization 8.0954811
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.242204 electrons x Angstroem
Tr[quadrupol] -14399.205733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001716 eV
added-field ion interaction 8.714933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96488E+00 rms(broyden)= 0.96486E+00
rms(prec ) = 0.12180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
7.9028 3.4486 3.4486 2.3986 1.4642 1.4642 1.0003 1.0003 0.6949 0.6949
0.6467 0.6467 0.4784 0.4784 0.3586 0.3586 0.3969 0.1295 0.3104 0.2902
0.2420 0.2420 0.2255 0.1885 0.1912 0.1758 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36540254
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399543.51633693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19949175
PAW double counting = 61880.75284618 -60257.60991258
entropy T*S EENTRO = -0.00459956
eigenvalues EBANDS = -2466.96932367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74582841 eV
energy without entropy = -410.74122885 energy(sigma->0) = -410.74429522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17225
total energy-change (2. order) :-0.1214199E+01 (-0.4284341E-01)
number of electron 674.0000015 magnetization 1.3919663
augmentation part 199.9006665 magnetization -0.6541358
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.041823 electrons x Angstroem
Tr[quadrupol] -14403.584547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -0.880942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68765E+00 rms(broyden)= 0.68763E+00
rms(prec ) = 0.83018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
11.5499 3.5530 3.5530 2.3225 1.4813 1.4813 0.9309 0.9309 0.6951 0.6951
0.6872 0.6872 0.4768 0.4447 0.4447 0.3586 0.3586 0.1295 0.3222 0.3222
0.2791 0.2417 0.2417 0.2257 0.1739 0.1915 0.1883 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77119230
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399609.28407186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77722489
PAW double counting = 61791.07940615 -60167.65026402
entropy T*S EENTRO = 0.01170877
eigenvalues EBANDS = -2391.70182782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96002773 eV
energy without entropy = -411.97173650 energy(sigma->0) = -411.96393066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17435
total energy-change (2. order) :-0.2126588E+01 (-0.6010158E-01)
number of electron 674.0000015 magnetization 3.9094370
augmentation part 199.8937114 magnetization 3.9714972
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.355646 electrons x Angstroem
Tr[quadrupol] -14408.886816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003700 eV
added-field ion interaction -7.491217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57205E+00 rms(broyden)= 0.57204E+00
rms(prec ) = 0.63683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
11.5251 3.1942 3.1942 2.2468 1.5320 1.5320 0.8043 0.8043 0.6927 0.6927
0.7549 0.6100 0.6100 0.4657 0.4657 0.3586 0.3586 0.3968 0.3968 0.1295
0.3066 0.2725 0.2423 0.2423 0.2256 0.1914 0.1885 0.1743 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15726866
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399681.20548407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69168607
PAW double counting = 61703.41946378 -60080.01497649
entropy T*S EENTRO = 0.00762152
eigenvalues EBANDS = -2313.17879891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08661559 eV
energy without entropy = -414.09423711 energy(sigma->0) = -414.08915610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14901
total energy-change (2. order) :-0.5109823E+00 (-0.6722298E-02)
number of electron 674.0000015 magnetization 7.7169581
augmentation part 199.8816326 magnetization 7.3450619
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.307414 electrons x Angstroem
Tr[quadrupol] -14408.482622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002765 eV
added-field ion interaction -6.475259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39532E+00 rms(broyden)= 0.39531E+00
rms(prec ) = 0.43788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
12.2306 3.2359 3.2359 2.1671 1.6580 1.6580 0.9601 0.9601 0.9107 0.9107
0.6965 0.6965 0.5938 0.5938 0.5101 0.5101 0.3586 0.3586 0.3644 0.1295
0.3302 0.3029 0.2584 0.2420 0.2420 0.2256 0.1915 0.1884 0.1741 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17416166
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399675.85170752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15835172
PAW double counting = 61751.35015440 -60128.30086634
entropy T*S EENTRO = 0.00507280
eigenvalues EBANDS = -2319.16936850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59759792 eV
energy without entropy = -414.60267073 energy(sigma->0) = -414.59928886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16889
total energy-change (2. order) :-0.9985411E+00 (-0.2575339E-01)
number of electron 674.0000015 magnetization 4.2497377
augmentation part 199.8812345 magnetization 3.1297713
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.283859 electrons x Angstroem
Tr[quadrupol] -14408.642090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002357 eV
added-field ion interaction -5.979101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33945E+00 rms(broyden)= 0.33943E+00
rms(prec ) = 0.37006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
14.8182 3.2300 3.2300 2.0369 1.7552 1.7552 1.0313 1.0313 0.9585 0.9585
0.6956 0.6956 0.5856 0.5856 0.4884 0.4884 0.3586 0.3586 0.4203 0.1295
0.3557 0.3253 0.2887 0.2256 0.2432 0.2432 0.2426 0.1885 0.1915 0.1741
0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67072752
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399672.78099689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17793619
PAW double counting = 61827.06404084 -60204.67986813
entropy T*S EENTRO = 0.00753117
eigenvalues EBANDS = -2322.09211362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59613906 eV
energy without entropy = -415.60367022 energy(sigma->0) = -415.59864945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15596
total energy-change (2. order) :-0.6121129E+00 (-0.9589173E-02)
number of electron 674.0000015 magnetization 1.4160960
augmentation part 199.9220758 magnetization 0.9237256
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.389485 electrons x Angstroem
Tr[quadrupol] -14410.071193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004438 eV
added-field ion interaction -22.148834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34809E+00 rms(broyden)= 0.34808E+00
rms(prec ) = 0.42669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
17.1419 3.0877 3.0877 1.9016 1.9016 1.8291 1.1073 1.1073 0.9603 0.9603
0.6947 0.6947 0.5710 0.5710 0.5601 0.5092 0.5092 0.3586 0.3586 0.3535
0.3535 0.1295 0.2995 0.2646 0.2427 0.2427 0.2256 0.2059 0.1915 0.1884
0.1741 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.49891337
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399690.48815057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51014760
PAW double counting = 61823.39192027 -60201.39286016
entropy T*S EENTRO = 0.00327213
eigenvalues EBANDS = -2287.76809850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20825200 eV
energy without entropy = -416.21152413 energy(sigma->0) = -416.20934271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14263
total energy-change (2. order) : 0.1659050E+00 (-0.4158601E-02)
number of electron 674.0000015 magnetization 0.2275898
augmentation part 199.9579294 magnetization 0.3285625
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.463150 electrons x Angstroem
Tr[quadrupol] -14410.600262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006275 eV
added-field ion interaction -33.247273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32880E+00 rms(broyden)= 0.32879E+00
rms(prec ) = 0.40681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
19.0920 2.9898 2.9898 2.1377 2.1377 1.5814 1.2056 1.2056 0.9838 0.9838
0.6947 0.6947 0.6762 0.6447 0.6447 0.4698 0.4698 0.3586 0.3586 0.4293
0.3609 0.1295 0.3120 0.2957 0.2564 0.2422 0.2422 0.2256 0.1914 0.1884
0.1827 0.1740 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.39863686
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399697.32930366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56324924
PAW double counting = 61817.19571883 -60195.45774957
entropy T*S EENTRO = 0.00649672
eigenvalues EBANDS = -2269.45599927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04234699 eV
energy without entropy = -416.04884371 energy(sigma->0) = -416.04451256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13569
total energy-change (2. order) :-0.2133612E+00 (-0.3482265E-02)
number of electron 674.0000015 magnetization 1.3660421
augmentation part 200.0058639 magnetization 1.6991059
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.494320 electrons x Angstroem
Tr[quadrupol] -14410.521576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007148 eV
added-field ion interaction -39.909394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28464E+00 rms(broyden)= 0.28464E+00
rms(prec ) = 0.35052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
19.4682 3.0961 3.0961 2.2553 2.2553 1.4745 1.3391 1.3391 0.9611 0.9611
0.6952 0.6952 0.6883 0.6883 0.6707 0.4908 0.4908 0.5051 0.3586 0.3586
0.3675 0.3675 0.1295 0.3153 0.2872 0.2447 0.2447 0.2425 0.2256 0.1884
0.1915 0.1830 0.1742 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.73564265
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399688.13351092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18730811
PAW double counting = 61837.45982334 -60216.14187784
entropy T*S EENTRO = 0.00500809
eigenvalues EBANDS = -2271.40470551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25570822 eV
energy without entropy = -416.26071631 energy(sigma->0) = -416.25737758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13101
total energy-change (2. order) :-0.3425398E+00 (-0.2474909E-02)
number of electron 674.0000015 magnetization 2.0313920
augmentation part 200.0224584 magnetization 2.0940921
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.485768 electrons x Angstroem
Tr[quadrupol] -14410.358849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006903 eV
added-field ion interaction -24.725468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20672E+00 rms(broyden)= 0.20672E+00
rms(prec ) = 0.24979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
19.7931 3.1199 3.1199 2.3293 2.3293 1.4636 1.4636 1.4095 0.9427 0.9427
0.6956 0.6956 0.7262 0.7262 0.5534 0.5534 0.5080 0.5080 0.4699 0.3586
0.3586 0.3676 0.1295 0.3202 0.2944 0.2637 0.2256 0.2428 0.2428 0.2385
0.1884 0.1914 0.1831 0.1742 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.91981432
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399666.73564928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73272366
PAW double counting = 61863.93935437 -60242.81280013
entropy T*S EENTRO = 0.00364270
eigenvalues EBANDS = -2307.68193756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59824805 eV
energy without entropy = -416.60189075 energy(sigma->0) = -416.59946228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.2052741E+00 (-0.9547400E-03)
number of electron 674.0000015 magnetization 1.8756133
augmentation part 200.0359183 magnetization 1.7662153
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.444551 electrons x Angstroem
Tr[quadrupol] -14409.989553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005782 eV
added-field ion interaction -15.995711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18686E+00 rms(broyden)= 0.18686E+00
rms(prec ) = 0.22748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
20.2660 3.0657 3.0657 2.3835 2.3835 1.4985 1.4985 1.3923 0.9413 0.9413
0.6957 0.6957 0.7421 0.7421 0.5642 0.5642 0.5639 0.4594 0.4594 0.3586
0.3586 0.3868 0.1295 0.3266 0.3218 0.2873 0.2609 0.2420 0.2420 0.2255
0.2153 0.1915 0.1884 0.1832 0.1742 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65069261
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399649.01387435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45829899
PAW double counting = 61873.44874381 -60252.35760776
entropy T*S EENTRO = 0.00338984
eigenvalues EBANDS = -2334.02976916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80352216 eV
energy without entropy = -416.80691200 energy(sigma->0) = -416.80465211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.5028384E-01 (-0.3365489E-03)
number of electron 674.0000015 magnetization 1.4371518
augmentation part 200.0501518 magnetization 1.3477123
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.418686 electrons x Angstroem
Tr[quadrupol] -14409.761974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005128 eV
added-field ion interaction -12.566646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18077E+00 rms(broyden)= 0.18077E+00
rms(prec ) = 0.22583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
21.0051 2.9799 2.9799 2.4486 2.4486 1.5121 1.5121 1.4495 0.9377 0.9377
0.8466 0.8466 0.6946 0.6946 0.6617 0.6617 0.5774 0.4734 0.4734 0.4610
0.3586 0.3586 0.1295 0.3477 0.3345 0.2981 0.2809 0.2256 0.2440 0.2440
0.2403 0.1915 0.1884 0.1831 0.1742 0.1756 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.08041138
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399639.59701833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36275534
PAW double counting = 61873.14658152 -60252.07390285
entropy T*S EENTRO = 0.00265404
eigenvalues EBANDS = -2346.81189095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85380600 eV
energy without entropy = -416.85646004 energy(sigma->0) = -416.85469068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.2996088E-01 (-0.6368648E-03)
number of electron 674.0000015 magnetization 1.4856212
augmentation part 200.0778186 magnetization 1.4602282
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.374972 electrons x Angstroem
Tr[quadrupol] -14408.782213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004113 eV
added-field ion interaction -20.204786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16377E+00 rms(broyden)= 0.16377E+00
rms(prec ) = 0.20936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
21.5328 2.9336 2.9336 2.6043 2.6043 1.7566 1.4220 1.4220 1.0848 1.0848
0.9343 0.9343 0.6948 0.6948 0.6825 0.6825 0.5422 0.5422 0.4848 0.4848
0.3586 0.3586 0.3620 0.3620 0.1295 0.3158 0.2920 0.2616 0.2256 0.2428
0.2428 0.2385 0.1915 0.1884 0.1831 0.1743 0.1719 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.44328589
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399621.57712162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24764484
PAW double counting = 61871.03214611 -60249.98552691
entropy T*S EENTRO = 0.00288877
eigenvalues EBANDS = -2357.08368782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88376688 eV
energy without entropy = -416.88665565 energy(sigma->0) = -416.88472980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) :-0.6837062E-01 (-0.9975859E-03)
number of electron 674.0000015 magnetization 1.9590280
augmentation part 200.1096762 magnetization 1.8759579
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.300522 electrons x Angstroem
Tr[quadrupol] -14407.810400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002642 eV
added-field ion interaction -11.709929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11938E+00 rms(broyden)= 0.11938E+00
rms(prec ) = 0.15016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
21.4426 2.9308 2.9308 2.6737 2.6737 1.8985 1.4275 1.4275 1.1727 1.1727
0.9454 0.9454 0.6949 0.6949 0.6863 0.6863 0.5452 0.5452 0.4915 0.4915
0.3586 0.3586 0.4423 0.1295 0.3567 0.3397 0.3084 0.2906 0.2606 0.2256
0.2424 0.2424 0.2378 0.1915 0.1884 0.1831 0.1743 0.1714 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93961431
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399590.42742373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06023188
PAW double counting = 61875.51144093 -60254.49655838
entropy T*S EENTRO = 0.00250069
eigenvalues EBANDS = -2396.57854705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95213750 eV
energy without entropy = -416.95463819 energy(sigma->0) = -416.95297106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.1276305E+00 (-0.6383822E-03)
number of electron 674.0000015 magnetization 2.3340935
augmentation part 200.1240131 magnetization 2.1158735
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.233212 electrons x Angstroem
Tr[quadrupol] -14406.699271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -7.695555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87828E-01 rms(broyden)= 0.87826E-01
rms(prec ) = 0.10273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
21.3992 2.9193 2.9193 2.7511 2.7511 1.8709 1.6028 1.6028 1.2622 1.2622
0.9527 0.9527 0.6951 0.6951 0.7236 0.7236 0.5938 0.5938 0.5402 0.4846
0.4846 0.3586 0.3586 0.3780 0.3605 0.1295 0.3200 0.3036 0.2867 0.2551
0.2256 0.2428 0.2428 0.2360 0.1884 0.1915 0.1831 0.1743 0.1714 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.95503905
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399564.65498151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85672175
PAW double counting = 61883.61394499 -60262.61589052
entropy T*S EENTRO = 0.00245813
eigenvalues EBANDS = -2426.27366372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07976797 eV
energy without entropy = -417.08222610 energy(sigma->0) = -417.08058735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12336
total energy-change (2. order) :-0.1713443E+00 (-0.1011888E-02)
number of electron 674.0000015 magnetization 2.0428811
augmentation part 200.1495651 magnetization 1.6910585
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.129896 electrons x Angstroem
Tr[quadrupol] -14404.769094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -5.836537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71057E-01 rms(broyden)= 0.71053E-01
rms(prec ) = 0.73149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
21.5406 2.9161 2.9161 2.9947 2.9947 1.9834 1.9834 1.5105 1.2797 1.2797
0.9492 0.9492 0.6950 0.6950 0.7540 0.7540 0.6058 0.6058 0.5500 0.5500
0.4857 0.4857 0.3586 0.3586 0.3615 0.3615 0.1295 0.3167 0.2951 0.2786
0.2256 0.2520 0.2426 0.2426 0.2369 0.1884 0.1915 0.1831 0.1743 0.1713
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81515509
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399522.78166185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57156593
PAW double counting = 61895.61231443 -60274.64966673
entropy T*S EENTRO = 0.00261462
eigenvalues EBANDS = -2469.85803765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25111230 eV
energy without entropy = -417.25372692 energy(sigma->0) = -417.25198384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.7531729E-01 (-0.6356346E-03)
number of electron 674.0000015 magnetization 1.2546305
augmentation part 200.1709246 magnetization 0.9270665
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.043246 electrons x Angstroem
Tr[quadrupol] -14403.365622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.814120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61588E-01 rms(broyden)= 0.61586E-01
rms(prec ) = 0.65004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
21.8658 3.4698 3.4698 2.9315 2.9315 2.2883 2.2883 1.3944 1.3312 1.3312
0.9415 0.9415 0.6950 0.6950 0.7945 0.7945 0.6788 0.6788 0.5865 0.5865
0.4864 0.4864 0.3586 0.3586 0.3963 0.1295 0.3536 0.3446 0.3123 0.2948
0.2750 0.2256 0.2499 0.2428 0.2428 0.2364 0.1915 0.1884 0.1831 0.1743
0.1713 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83801078
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399489.55197115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40515127
PAW double counting = 61903.66942898 -60282.75487244
entropy T*S EENTRO = 0.00258698
eigenvalues EBANDS = -2506.97136788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32642959 eV
energy without entropy = -417.32901658 energy(sigma->0) = -417.32729192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11507
total energy-change (2. order) : 0.1299497E-01 (-0.5930296E-03)
number of electron 674.0000015 magnetization 0.7922733
augmentation part 200.1903906 magnetization 0.6039566
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.027849 electrons x Angstroem
Tr[quadrupol] -14402.235589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.918974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37793E-01 rms(broyden)= 0.37790E-01
rms(prec ) = 0.38672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
22.0173 3.5576 3.5576 2.9351 2.9351 2.6091 2.6091 1.3995 1.3995 1.3358
0.9389 0.9389 0.8825 0.8825 0.6950 0.6950 0.6751 0.6751 0.5898 0.5898
0.5595 0.4884 0.4884 0.3586 0.3586 0.3658 0.3658 0.1295 0.3187 0.3081
0.2901 0.2659 0.2256 0.2475 0.2426 0.2426 0.2364 0.1915 0.1884 0.1831
0.1743 0.1713 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57113730
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399462.40986798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34473337
PAW double counting = 61910.22016360 -60289.36951585
entropy T*S EENTRO = 0.00202353
eigenvalues EBANDS = -2536.70871245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31343463 eV
energy without entropy = -417.31545816 energy(sigma->0) = -417.31410914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.7222132E-01 (-0.4318238E-03)
number of electron 674.0000015 magnetization 0.6337268
augmentation part 200.1962476 magnetization 0.5343345
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.068235 electrons x Angstroem
Tr[quadrupol] -14401.483930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 2.048050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30475E-01 rms(broyden)= 0.30473E-01
rms(prec ) = 0.33455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
22.0823 5.5514 2.9334 2.9334 2.9107 2.9107 2.3123 1.4604 1.4604 1.1904
0.9418 0.9418 0.9923 0.9923 0.6950 0.6950 0.7068 0.7068 0.6584 0.6133
0.6133 0.4869 0.4869 0.3586 0.3586 0.4278 0.3570 0.3570 0.1295 0.3203
0.3018 0.2879 0.2632 0.2256 0.2470 0.2427 0.2427 0.2364 0.1915 0.1884
0.1831 0.1743 0.1713 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70009901
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399445.63525007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24496493
PAW double counting = 61916.62793910 -60295.82166032
entropy T*S EENTRO = 0.00166100
eigenvalues EBANDS = -2554.54001346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38565594 eV
energy without entropy = -417.38731695 energy(sigma->0) = -417.38620961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.1207547E+00 (-0.9572133E-03)
number of electron 674.0000015 magnetization 0.0827866
augmentation part 200.1989234 magnetization 0.0055908
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.111402 electrons x Angstroem
Tr[quadrupol] -14400.508519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction 3.343664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29588E-01 rms(broyden)= 0.29586E-01
rms(prec ) = 0.31879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
22.6273 4.8995 2.8351 2.8351 2.7332 2.7332 1.6385 1.6385 0.9294 0.9294
0.9928 0.9928 0.6963 0.6963 0.6473 0.6473 0.4970 0.4970 0.5061 0.4523
0.4523 0.4122 0.3777 0.1350 0.3396 0.3396 0.3250 0.2947 0.2870 0.1656
0.1688 0.1804 0.1827 0.1931 0.1916 0.2609 0.2318 0.2366 0.2463 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99548662
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399425.02591293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10316870
PAW double counting = 61924.12595024 -60303.35372916
entropy T*S EENTRO = 0.00133927
eigenvalues EBANDS = -2576.38931722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50641063 eV
energy without entropy = -417.50774989 energy(sigma->0) = -417.50685705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.7800994E-01 (-0.6322092E-03)
number of electron 674.0000015 magnetization 0.1688685
augmentation part 200.1875573 magnetization 0.2192706
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.070975 electrons x Angstroem
Tr[quadrupol] -14400.928042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 2.342048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30131E-01 rms(broyden)= 0.30129E-01
rms(prec ) = 0.37530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
22.4250 6.0565 2.8320 2.8320 2.5508 2.5508 1.7919 1.7919 1.0889 1.0889
0.9282 0.9282 0.6864 0.6864 0.6672 0.6672 0.4834 0.4834 0.4595 0.4595
0.5149 0.4680 0.3970 0.1424 0.3390 0.3390 0.3343 0.1655 0.1683 0.1801
0.1826 0.1937 0.1915 0.3074 0.2953 0.2756 0.2566 0.2320 0.2366 0.2441
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99408659
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399434.82317511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06044504
PAW double counting = 61914.93640559 -60294.11910484
entropy T*S EENTRO = 0.00157627
eigenvalues EBANDS = -2565.67125796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58442056 eV
energy without entropy = -417.58599683 energy(sigma->0) = -417.58494599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.3444731E-01 (-0.2635133E-03)
number of electron 674.0000015 magnetization 0.2028037
augmentation part 200.1840154 magnetization 0.2201649
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082652 electrons x Angstroem
Tr[quadrupol] -14400.479549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 2.727349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16611E-01 rms(broyden)= 0.16610E-01
rms(prec ) = 0.17455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
22.2425 7.0629 2.8405 2.8405 2.6542 2.0607 2.0607 1.8344 1.1922 1.1922
0.9285 0.9285 0.7035 0.7035 0.7660 0.6828 0.4921 0.4921 0.5734 0.5734
0.4648 0.4648 0.3980 0.1475 0.3594 0.3594 0.3291 0.3291 0.1656 0.1682
0.1800 0.1826 0.1940 0.1915 0.3027 0.2897 0.2683 0.2319 0.2364 0.2457
0.2457 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37933471
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399426.89226805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02519845
PAW double counting = 61914.80320075 -60293.95233826
entropy T*S EENTRO = 0.00141482
eigenvalues EBANDS = -2574.02001416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61886788 eV
energy without entropy = -417.62028270 energy(sigma->0) = -417.61933948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10966
total energy-change (2. order) :-0.1997630E-01 (-0.1240036E-03)
number of electron 674.0000015 magnetization 0.0368608
augmentation part 200.1803094 magnetization 0.0363339
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.086757 electrons x Angstroem
Tr[quadrupol] -14400.240431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 3.121661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14597E-01 rms(broyden)= 0.14597E-01
rms(prec ) = 0.15930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
22.4678 8.0057 2.8157 2.8157 2.7130 2.2366 2.2366 1.5199 1.5199 0.9274
0.9274 1.0090 1.0090 0.7388 0.7388 0.6816 0.5067 0.5067 0.5819 0.5819
0.4510 0.4510 0.4792 0.3968 0.1446 0.3599 0.3498 0.3366 0.3366 0.1656
0.1686 0.1798 0.1827 0.1937 0.1915 0.2990 0.2913 0.2682 0.2318 0.2362
0.2454 0.2454 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77362663
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399423.03674660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00939710
PAW double counting = 61915.60849994 -60294.74022683
entropy T*S EENTRO = 0.00142213
eigenvalues EBANDS = -2578.29142042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63884418 eV
energy without entropy = -417.64026632 energy(sigma->0) = -417.63931823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.2449235E-01 (-0.7222766E-04)
number of electron 674.0000015 magnetization -0.1525537
augmentation part 200.1802213 magnetization -0.1264561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.083701 electrons x Angstroem
Tr[quadrupol] -14400.090575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.011709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11704E-01 rms(broyden)= 0.11703E-01
rms(prec ) = 0.14390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
22.7329 9.0412 2.7995 2.7995 2.7301 2.3303 2.3303 1.6562 1.6562 1.0830
1.0830 0.9275 0.9275 0.7494 0.7494 0.7019 0.6126 0.5943 0.5943 0.4743
0.4743 0.4981 0.4981 0.3985 0.1399 0.3661 0.3661 0.3335 0.3335 0.1656
0.1689 0.1802 0.1827 0.1936 0.1915 0.3126 0.2979 0.2876 0.2669 0.2319
0.2362 0.2450 0.2450 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66368925
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399420.35924760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98221707
PAW double counting = 61915.31307983 -60294.44762980
entropy T*S EENTRO = 0.00145271
eigenvalues EBANDS = -2580.85350184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66333653 eV
energy without entropy = -417.66478924 energy(sigma->0) = -417.66382077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3821428E-01 (-0.6098907E-04)
number of electron 674.0000015 magnetization -0.1824623
augmentation part 200.1832521 magnetization -0.1236755
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.076658 electrons x Angstroem
Tr[quadrupol] -14400.004047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 2.758298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13861E-01 rms(broyden)= 0.13861E-01
rms(prec ) = 0.16163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
19.4869 6.9082 2.6059 2.6059 2.4103 2.4103 2.2210 1.2912 1.2912 0.9326
0.9326 0.8880 0.8880 0.7800 0.6667 0.5816 0.5816 0.5958 0.5691 0.5691
0.0805 0.4064 0.4064 0.3728 0.3728 0.3215 0.1656 0.1716 0.1820 0.1887
0.1929 0.2095 0.3061 0.2873 0.2873 0.2672 0.2372 0.2479 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41031137
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399418.49532532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93657268
PAW double counting = 61913.86919236 -60293.01816506
entropy T*S EENTRO = 0.00155312
eigenvalues EBANDS = -2582.44229380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70155081 eV
energy without entropy = -417.70310393 energy(sigma->0) = -417.70206851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.1057321E-01 (-0.1378444E-04)
number of electron 674.0000015 magnetization -0.0953500
augmentation part 200.1835791 magnetization -0.0332658
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.072119 electrons x Angstroem
Tr[quadrupol] -14400.065565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 2.810123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12939E-01 rms(broyden)= 0.12939E-01
rms(prec ) = 0.13721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
18.9623 7.3659 2.7435 2.7435 2.4807 2.4807 2.2459 1.4197 1.4197 0.9290
0.9290 0.9144 0.9144 0.8395 0.7001 0.5817 0.5817 0.6146 0.5589 0.5589
0.0752 0.4202 0.4202 0.4093 0.3773 0.3485 0.3178 0.1656 0.1719 0.1821
0.1857 0.1906 0.2062 0.2963 0.2890 0.2827 0.2627 0.2473 0.2447 0.2447
0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46215609
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399419.82951455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92625564
PAW double counting = 61912.64005704 -60291.78999478
entropy T*S EENTRO = 0.00165454
eigenvalues EBANDS = -2581.15934185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71212401 eV
energy without entropy = -417.71377855 energy(sigma->0) = -417.71267553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.3978553E-01 (-0.4167511E-04)
number of electron 674.0000015 magnetization 0.0504035
augmentation part 200.1822489 magnetization 0.0882421
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.063855 electrons x Angstroem
Tr[quadrupol] -14400.073929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.678665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78242E-02 rms(broyden)= 0.78239E-02
rms(prec ) = 0.82428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
18.9325 8.1715 2.8163 2.8163 2.4994 2.4994 2.4231 1.5439 1.5439 0.9488
0.9488 0.9201 0.9201 0.8539 0.6795 0.6795 0.6492 0.5672 0.5672 0.5453
0.5453 0.5258 0.0667 0.4118 0.3663 0.3663 0.3189 0.3189 0.1656 0.1724
0.1805 0.1834 0.2007 0.1906 0.2944 0.2842 0.2658 0.2565 0.2374 0.2470
0.2470 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33073115
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399420.62269929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89062867
PAW double counting = 61913.12214828 -60292.27952642
entropy T*S EENTRO = 0.00148917
eigenvalues EBANDS = -2580.23128496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75190954 eV
energy without entropy = -417.75339871 energy(sigma->0) = -417.75240593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.2765502E-01 (-0.3402695E-04)
number of electron 674.0000015 magnetization 0.0528423
augmentation part 200.1810366 magnetization 0.0528905
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.056402 electrons x Angstroem
Tr[quadrupol] -14400.078943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 2.534308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48985E-02 rms(broyden)= 0.48979E-02
rms(prec ) = 0.54608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
18.9445 8.8454 2.8204 2.8204 2.5421 2.5421 2.5099 1.7571 1.3910 0.9426
0.9426 0.9501 0.9501 0.9293 0.9293 0.5762 0.5762 0.6407 0.5976 0.5976
0.5046 0.5046 0.0651 0.4082 0.4082 0.3641 0.3641 0.1656 0.1724 0.1806
0.1835 0.1908 0.1994 0.3133 0.3076 0.2937 0.2812 0.2670 0.2372 0.2452
0.2452 0.2425 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18640102
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399421.25941588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86698002
PAW double counting = 61912.52352990 -60291.67549473
entropy T*S EENTRO = 0.00153723
eigenvalues EBANDS = -2579.45970597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77956456 eV
energy without entropy = -417.78110179 energy(sigma->0) = -417.78007697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9018
total energy-change (2. order) :-0.8542788E-02 (-0.7063011E-05)
number of electron 674.0000015 magnetization 0.0195616
augmentation part 200.1810706 magnetization 0.0147046
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.052151 electrons x Angstroem
Tr[quadrupol] -14400.107586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.498865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36522E-02 rms(broyden)= 0.36519E-02
rms(prec ) = 0.40302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
19.0291 9.4959 2.8305 2.8305 2.6294 2.6294 2.5567 1.9182 1.2350 1.1572
1.1572 0.9163 0.9163 0.9440 0.9440 0.5840 0.5840 0.6407 0.6099 0.6099
0.4948 0.4948 0.5080 0.0686 0.4121 0.3698 0.3698 0.3189 0.3189 0.1656
0.1723 0.1809 0.1834 0.1994 0.1910 0.2995 0.2962 0.2794 0.2655 0.2371
0.2456 0.2456 0.2490 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15097060
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399421.88621848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85946647
PAW double counting = 61911.84888552 -60290.99685636
entropy T*S EENTRO = 0.00154097
eigenvalues EBANDS = -2578.80249993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78810735 eV
energy without entropy = -417.78964832 energy(sigma->0) = -417.78862101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8236
total energy-change (2. order) :-0.3947385E-02 (-0.4621760E-05)
number of electron 674.0000015 magnetization 0.0312311
augmentation part 200.1813099 magnetization 0.0298451
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.047864 electrons x Angstroem
Tr[quadrupol] -14400.146180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 2.436249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22423E-02 rms(broyden)= 0.22420E-02
rms(prec ) = 0.24817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
13.4207 9.5867 2.3684 2.3684 2.7139 2.7139 1.7471 1.7471 1.3189 0.8094
0.8094 0.9734 0.8897 0.8897 0.6138 0.6138 0.5382 0.5382 0.5796 0.5405
0.0523 0.4011 0.4011 0.3565 0.3457 0.1656 0.1723 0.1823 0.1875 0.1875
0.3104 0.2972 0.2844 0.2757 0.2634 0.2295 0.2501 0.2397 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08836808
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399422.64668997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85565100
PAW double counting = 61911.33790204 -60290.48369249
entropy T*S EENTRO = 0.00152968
eigenvalues EBANDS = -2577.98172694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79205473 eV
energy without entropy = -417.79358441 energy(sigma->0) = -417.79256463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7929
total energy-change (2. order) :-0.1590604E-02 (-0.4078714E-05)
number of electron 674.0000015 magnetization 0.0095444
augmentation part 200.1814220 magnetization 0.0037474
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.044863 electrons x Angstroem
Tr[quadrupol] -14400.181535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.551227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16951E-02 rms(broyden)= 0.16947E-02
rms(prec ) = 0.18547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
13.8421 9.7287 3.2999 2.3528 2.3528 2.5578 1.7568 1.7568 1.6871 0.8120
0.8120 0.9055 0.9055 0.8859 0.6923 0.5892 0.5892 0.5840 0.5410 0.5410
0.5175 0.0555 0.4091 0.3780 0.3639 0.3437 0.3118 0.1656 0.1722 0.1874
0.1874 0.1825 0.2966 0.2808 0.2704 0.2282 0.2515 0.2508 0.2402 0.2442
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20335354
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399423.26593903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85509008
PAW double counting = 61911.23166208 -60290.37581018
entropy T*S EENTRO = 0.00155098
eigenvalues EBANDS = -2577.48015667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79364534 eV
energy without entropy = -417.79519632 energy(sigma->0) = -417.79416233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6986
total energy-change (2. order) :-0.9946589E-03 (-0.1685558E-05)
number of electron 674.0000015 magnetization -0.0025714
augmentation part 200.1814687 magnetization -0.0046089
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.041830 electrons x Angstroem
Tr[quadrupol] -14400.227084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.628359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10275E-02 rms(broyden)= 0.10271E-02
rms(prec ) = 0.11505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
14.2235 9.7702 3.4865 2.3784 2.3784 2.5425 1.8610 1.8610 1.7846 0.8164
0.8164 0.9230 0.9230 0.8643 0.8643 0.5955 0.5955 0.5396 0.5396 0.5672
0.5672 0.0603 0.4080 0.4080 0.3604 0.3604 0.3378 0.1656 0.1723 0.1895
0.1847 0.1829 0.3123 0.2975 0.2807 0.2703 0.2292 0.2526 0.2506 0.2445
0.2445 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28049301
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399424.04871540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85531007
PAW double counting = 61911.23350412 -60290.37877949
entropy T*S EENTRO = 0.00154680
eigenvalues EBANDS = -2576.77460297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79464000 eV
energy without entropy = -417.79618680 energy(sigma->0) = -417.79515560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6685
total energy-change (2. order) :-0.5875475E-03 (-0.1012093E-05)
number of electron 674.0000015 magnetization -0.0043449
augmentation part 200.1812930 magnetization -0.0039359
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.039926 electrons x Angstroem
Tr[quadrupol] -14400.264462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 2.866120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63932E-03 rms(broyden)= 0.63871E-03
rms(prec ) = 0.72860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
14.3133 9.7854 3.7280 2.4014 2.4014 2.5438 1.9964 1.8980 1.8980 0.8109
0.8109 0.9710 0.9710 0.9155 0.9155 0.5996 0.5996 0.5999 0.5999 0.5589
0.5589 0.0632 0.4902 0.4296 0.3869 0.3553 0.3312 0.3312 0.3201 0.1656
0.1725 0.1908 0.1828 0.1828 0.2961 0.2806 0.2691 0.2290 0.2512 0.2512
0.2444 0.2444 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51825917
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399424.58933337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85607161
PAW double counting = 61911.42668390 -60290.57311640
entropy T*S EENTRO = 0.00154691
eigenvalues EBANDS = -2576.47194321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79522754 eV
energy without entropy = -417.79677445 energy(sigma->0) = -417.79574318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5591
total energy-change (2. order) :-0.2427442E-03 (-0.5240010E-06)
number of electron 674.0000015 magnetization -0.0013391
augmentation part 200.1811759 magnetization -0.0004365
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.038464 electrons x Angstroem
Tr[quadrupol] -14400.242095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.072589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63703E-03 rms(broyden)= 0.63646E-03
rms(prec ) = 0.78326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
14.3120 9.7944 4.0460 2.4026 2.4026 2.5190 2.1956 1.8179 1.8179 1.1225
1.0513 0.8106 0.8106 0.9195 0.9195 0.6012 0.6012 0.6800 0.5935 0.5935
0.5398 0.5398 0.0634 0.4301 0.4059 0.3650 0.3650 0.3424 0.1656 0.1725
0.1913 0.1819 0.1829 0.3095 0.3095 0.2955 0.2806 0.2690 0.2289 0.2511
0.2511 0.2444 0.2444 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72473127
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399425.00403277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85686826
PAW double counting = 61911.45964611 -60290.60641507
entropy T*S EENTRO = 0.00154228
eigenvalues EBANDS = -2575.26441422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79547029 eV
energy without entropy = -417.79701257 energy(sigma->0) = -417.79598438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.8853782E-04 (-0.1940639E-06)
number of electron 674.0000015 magnetization 0.0017404
augmentation part 200.1811644 magnetization 0.0019347
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.037673 electrons x Angstroem
Tr[quadrupol] -14400.242800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.805148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36956E-03 rms(broyden)= 0.36862E-03
rms(prec ) = 0.45754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
10.6354 8.7627 4.0135 2.1309 2.0320 2.0320 1.5569 1.5569 1.5418 1.4042
0.9663 0.9663 0.6725 0.6725 0.7179 0.6587 0.6587 0.5572 0.5572 0.5823
0.0608 0.4822 0.4175 0.3841 0.1655 0.1722 0.1868 0.1825 0.3448 0.3332
0.3157 0.2990 0.2929 0.2820 0.2271 0.2672 0.2382 0.2542 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45729190
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399425.32583253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85740892
PAW double counting = 61911.38502289 -60290.53179825
entropy T*S EENTRO = 0.00154679
eigenvalues EBANDS = -2574.67580241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79555883 eV
energy without entropy = -417.79710562 energy(sigma->0) = -417.79607442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.6418979E-04 (-0.1536583E-06)
number of electron 674.0000015 magnetization 0.0060634
augmentation part 200.1811658 magnetization 0.0056994
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.037131 electrons x Angstroem
Tr[quadrupol] -14400.251197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.779189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37334E-03 rms(broyden)= 0.37241E-03
rms(prec ) = 0.49048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
9.9959 9.9959 4.2496 1.5527 1.5527 2.2837 2.0491 2.0491 1.8634 1.3285
1.0473 0.9152 0.6489 0.6489 0.7201 0.7201 0.6891 0.5558 0.5558 0.5846
0.5846 0.0604 0.4319 0.4168 0.3811 0.1655 0.1724 0.1852 0.1828 0.3477
0.3225 0.3177 0.2257 0.2927 0.2795 0.2852 0.2643 0.2383 0.2452 0.2452
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43133419
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399425.55313302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85774126
PAW double counting = 61911.33282984 -60290.47978116
entropy T*S EENTRO = 0.00154607
eigenvalues EBANDS = -2574.42276406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79562302 eV
energy without entropy = -417.79716909 energy(sigma->0) = -417.79613837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4462
total energy-change (2. order) :-0.3571405E-04 (-0.1622511E-06)
number of electron 674.0000015 magnetization 0.0045442
augmentation part 200.1811321 magnetization 0.0032254
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.036677 electrons x Angstroem
Tr[quadrupol] -14400.259903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.757406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47339E-03 rms(broyden)= 0.47266E-03
rms(prec ) = 0.59348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
10.3722 9.6159 4.3490 2.4761 2.1103 1.9684 1.9684 1.5605 1.5605 1.4059
1.1658 0.8792 0.8792 0.6467 0.6467 0.7107 0.7107 0.5504 0.5504 0.6318
0.5818 0.0599 0.4537 0.4162 0.4004 0.1654 0.1722 0.1856 0.1828 0.3461
0.3378 0.3165 0.2178 0.2936 0.2926 0.2828 0.2727 0.2611 0.2345 0.2395
0.2460 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40955200
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399425.80563779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85840629
PAW double counting = 61911.34446280 -60290.49116243
entropy T*S EENTRO = 0.00154553
eigenvalues EBANDS = -2574.14942899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79565873 eV
energy without entropy = -417.79720426 energy(sigma->0) = -417.79617391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) :-0.2109218E-04 (-0.6330900E-07)
number of electron 674.0000015 magnetization 0.0004801
augmentation part 200.1811654 magnetization -0.0004868
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.036352 electrons x Angstroem
Tr[quadrupol] -14400.272260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.850318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36736E-03 rms(broyden)= 0.36644E-03
rms(prec ) = 0.46141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
10.7047 8.8652 4.8543 2.7478 2.1233 1.9824 1.9824 1.5679 1.5679 1.4204
1.2530 0.9147 0.9147 0.6890 0.6890 0.7651 0.5544 0.5544 0.6392 0.6392
0.5781 0.0603 0.5202 0.4177 0.3998 0.3794 0.1653 0.1729 0.1817 0.1817
0.2022 0.3494 0.3263 0.3184 0.2254 0.2927 0.2865 0.2701 0.2768 0.2393
0.2461 0.2524 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50246508
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399425.97104903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85864156
PAW double counting = 61911.30408286 -60290.45075141
entropy T*S EENTRO = 0.00154702
eigenvalues EBANDS = -2574.07721976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79567982 eV
energy without entropy = -417.79722684 energy(sigma->0) = -417.79619550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9386946E-05 (-0.4659946E-07)
number of electron 674.0000015 magnetization 0.0004801
augmentation part 200.1811654 magnetization -0.0004868
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.036047 electrons x Angstroem
Tr[quadrupol] -14400.283908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.942309 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59445636
Ewald energy TEWEN = 349549.08597055
-Hartree energ DENC = -399426.11322394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85879661
PAW double counting = 61911.26352841 -60290.41019384
entropy T*S EENTRO = 0.00154744
eigenvalues EBANDS = -2574.02720411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79568921 eV
energy without entropy = -417.79723665 energy(sigma->0) = -417.79620502
--------------------------------------------------------------------------------------------------------
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 -73.9088 2 -73.9078 3 -73.9106 4 -73.9022 5 -73.9029
6 -73.8855 7 -73.9031 8 -73.9023 9 -73.8870 10 -73.9017
11 -73.9027 12 -73.9033 13 -73.8864 14 -73.9010 15 -73.9016
16 -73.8827 17 -74.4250 18 -74.4183 19 -74.4300 20 -74.4172
21 -74.4232 22 -74.4185 23 -74.4196 24 -74.3922 25 -74.4236
26 -74.4281 27 -74.4162 28 -74.3971 29 -74.4379 30 -74.4305
31 -74.3922 32 -74.4319 33 -74.4165 34 -74.4056 35 -74.4280
36 -74.4141 37 -74.4092 38 -74.4165 39 -74.4162 40 -74.4096
41 -74.4108 42 -74.4221 43 -74.4179 44 -74.4152 45 -74.4130
46 -74.4192 47 -74.4149 48 -74.4061 49 -73.9657 50 -73.8840
51 -74.2227 52 -73.8923 53 -73.8873 54 -73.9101 55 -73.8834
56 -73.9241 57 -73.8869 58 -73.8895 59 -73.9049 60 -73.9180
61 -73.9196 62 -73.9002 63 -73.9267 64 -73.9184 65 -41.1942
66 -40.9454 67 -39.8532 68 -40.6834 69 -77.7659 70 -77.1835
71 -76.1160 72 -76.2154 73 -94.4850
E-fermi : -0.2431 XC(G=0): -5.1797 alpha+bet : -5.3809
Fermi energy: -0.2430869982
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1248 1.00000
2 -22.3043 1.00000
3 -21.5072 1.00000
4 -20.6033 1.00000
5 -10.2895 1.00000
6 -9.9150 1.00000
7 -9.8576 1.00000
8 -9.5502 1.00000
9 -8.4958 1.00000
10 -8.0291 1.00000
11 -8.0233 1.00000
12 -8.0203 1.00000
13 -8.0185 1.00000
14 -8.0134 1.00000
15 -8.0125 1.00000
16 -7.4643 1.00000
17 -7.3537 1.00000
18 -7.3263 1.00000
19 -7.1071 1.00000
20 -7.0886 1.00000
21 -7.0843 1.00000
22 -7.0034 1.00000
23 -6.9475 1.00000
24 -6.9430 1.00000
25 -6.9420 1.00000
26 -6.9262 1.00000
27 -6.9237 1.00000
28 -6.9222 1.00000
29 -6.9204 1.00000
30 -6.9190 1.00000
31 -6.7563 1.00000
32 -6.4858 1.00000
33 -6.4806 1.00000
34 -6.4755 1.00000
35 -6.3057 1.00000
36 -6.2578 1.00000
37 -6.1909 1.00000
38 -6.1808 1.00000
39 -6.1798 1.00000
40 -6.1781 1.00000
41 -6.1767 1.00000
42 -6.1753 1.00000
43 -6.1735 1.00000
44 -6.1725 1.00000
45 -6.1718 1.00000
46 -6.1700 1.00000
47 -6.1688 1.00000
48 -6.1664 1.00000
49 -6.1644 1.00000
50 -6.1632 1.00000
51 -6.1598 1.00000
52 -6.0786 1.00000
53 -6.0739 1.00000
54 -6.0726 1.00000
55 -6.0362 1.00000
56 -6.0226 1.00000
57 -6.0143 1.00000
58 -6.0101 1.00000
59 -6.0085 1.00000
60 -6.0057 1.00000
61 -5.8878 1.00000
62 -5.8219 1.00000
63 -5.8180 1.00000
64 -5.8161 1.00000
65 -5.8116 1.00000
66 -5.8051 1.00000
67 -5.7397 1.00000
68 -5.6974 1.00000
69 -5.6919 1.00000
70 -5.6912 1.00000
71 -5.6873 1.00000
72 -5.6868 1.00000
73 -5.6554 1.00000
74 -5.3500 1.00000
75 -5.3418 1.00000
76 -5.3384 1.00000
77 -5.3369 1.00000
78 -5.3353 1.00000
79 -5.3333 1.00000
80 -5.2676 1.00000
81 -5.2440 1.00000
82 -5.2394 1.00000
83 -5.1933 1.00000
84 -5.1812 1.00000
85 -5.1789 1.00000
86 -5.1770 1.00000
87 -5.1752 1.00000
88 -5.1591 1.00000
89 -5.1433 1.00000
90 -5.1410 1.00000
91 -5.1395 1.00000
92 -5.1361 1.00000
93 -5.1308 1.00000
94 -5.1278 1.00000
95 -4.8835 1.00000
96 -4.7429 1.00000
97 -4.7302 1.00000
98 -4.7265 1.00000
99 -4.7197 1.00000
100 -4.7170 1.00000
101 -4.7006 1.00000
102 -4.6805 1.00000
103 -4.6801 1.00000
104 -4.6762 1.00000
105 -4.6726 1.00000
106 -4.6694 1.00000
107 -4.6675 1.00000
108 -4.6649 1.00000
109 -4.6613 1.00000
110 -4.6612 1.00000
111 -4.6570 1.00000
112 -4.6489 1.00000
113 -4.6098 1.00000
114 -4.5390 1.00000
115 -4.5356 1.00000
116 -4.5324 1.00000
117 -4.5286 1.00000
118 -4.5268 1.00000
119 -4.4690 1.00000
120 -4.2856 1.00000
121 -4.2553 1.00000
122 -4.2488 1.00000
123 -4.2473 1.00000
124 -4.2390 1.00000
125 -4.2366 1.00000
126 -4.2327 1.00000
127 -4.2306 1.00000
128 -4.2269 1.00000
129 -4.1774 1.00000
130 -4.1538 1.00000
131 -4.1485 1.00000
132 -4.1347 1.00000
133 -4.1002 1.00000
134 -4.0896 1.00000
135 -4.0830 1.00000
136 -4.0808 1.00000
137 -4.0763 1.00000
138 -4.0746 1.00000
139 -4.0452 1.00000
140 -3.9446 1.00000
141 -3.9369 1.00000
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143 -3.9292 1.00000
144 -3.9264 1.00000
145 -3.9198 1.00000
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149 -3.8081 1.00000
150 -3.8065 1.00000
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160 -3.4749 1.00000
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166 -3.4130 1.00000
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186 -3.2467 1.00000
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194 -3.2128 1.00000
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198 -3.1092 1.00000
199 -3.1056 1.00000
200 -3.1034 1.00000
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202 -3.0597 1.00000
203 -3.0489 1.00000
204 -3.0397 1.00000
205 -3.0359 1.00000
206 -3.0129 1.00000
207 -2.9970 1.00000
208 -2.9609 1.00000
209 -2.9585 1.00000
210 -2.9520 1.00000
211 -2.9307 1.00000
212 -2.9304 1.00000
213 -2.9270 1.00000
214 -2.9135 1.00000
215 -2.8977 1.00000
216 -2.8722 1.00000
217 -2.8444 1.00000
218 -2.5543 1.00000
219 -2.5494 1.00000
220 -2.5444 1.00000
221 -2.5438 1.00000
222 -2.5400 1.00000
223 -2.5332 1.00000
224 -2.4745 1.00000
225 -2.4737 1.00000
226 -2.4704 1.00000
227 -2.4694 1.00000
228 -2.4686 1.00000
229 -2.4660 1.00000
230 -2.4259 1.00000
231 -2.4228 1.00000
232 -2.4172 1.00000
233 -2.3697 1.00000
234 -2.3600 1.00000
235 -2.3349 1.00000
236 -2.2824 1.00000
237 -2.2773 1.00000
238 -2.2706 1.00000
239 -2.2684 1.00000
240 -2.2670 1.00000
241 -2.2527 1.00000
242 -2.2309 1.00000
243 -2.1853 1.00000
244 -2.1811 1.00000
245 -2.1784 1.00000
246 -2.1749 1.00000
247 -2.1112 1.00000
248 -2.0708 1.00000
249 -1.9060 1.00000
250 -1.9000 1.00000
251 -1.8958 1.00000
252 -1.8755 1.00000
253 -1.8743 1.00000
254 -1.8723 1.00000
255 -1.8397 1.00000
256 -1.8267 1.00000
257 -1.8210 1.00000
258 -1.8084 1.00000
259 -1.7968 1.00000
260 -1.7934 1.00000
261 -1.7915 1.00000
262 -1.7889 1.00000
263 -1.7677 1.00000
264 -1.7639 1.00000
265 -1.7611 1.00000
266 -1.7593 1.00000
267 -1.7562 1.00000
268 -1.7525 1.00000
269 -1.6043 1.00000
270 -1.5991 1.00000
271 -1.5976 1.00000
272 -1.5834 1.00000
273 -1.5699 1.00000
274 -1.5678 1.00000
275 -1.5368 1.00000
276 -1.5315 1.00000
277 -1.5218 1.00000
278 -1.5177 1.00000
279 -1.5120 1.00000
280 -1.4913 1.00000
281 -1.4721 1.00000
282 -1.4694 1.00000
283 -1.4628 1.00000
284 -1.4595 1.00000
285 -1.4545 1.00000
286 -1.4426 1.00000
287 -1.4345 1.00000
288 -1.3187 1.00000
289 -1.3175 1.00000
290 -1.3041 1.00000
291 -1.3011 1.00000
292 -1.2974 1.00000
293 -1.2953 1.00000
294 -1.2845 1.00000
295 -1.2063 1.00000
296 -1.2024 1.00000
297 -1.1908 1.00000
298 -1.0122 1.00000
299 -1.0068 1.00000
300 -0.9819 1.00000
301 -0.8136 1.00000
302 -0.8054 1.00000
303 -0.7842 1.00000
304 -0.7801 1.00000
305 -0.7774 1.00000
306 -0.7745 1.00000
307 -0.7256 1.00000
308 -0.7225 1.00000
309 -0.6977 1.00000
310 -0.5888 1.00000
311 -0.5832 1.00000
312 -0.5796 1.00000
313 -0.5726 1.00000
314 -0.5710 1.00000
315 -0.5052 1.00000
316 -0.4722 1.00000
317 -0.4620 1.00000
318 -0.4046 1.00002
319 -0.3823 1.00030
320 -0.3799 1.00038
321 -0.3726 1.00077
322 -0.2749 0.93554
323 -0.2653 0.83779
324 -0.2223 0.17977
325 -0.2191 0.14095
326 -0.2053 0.02200
327 -0.2030 0.00945
328 -0.2015 0.00206
329 -0.2003 -0.00292
330 -0.1990 -0.00822
331 -0.1962 -0.01751
332 -0.1936 -0.02393
333 -0.1928 -0.02571
334 -0.1901 -0.03034
335 -0.1705 -0.02974
336 -0.1515 -0.01325
337 -0.1489 -0.01145
338 -0.1464 -0.00986
339 -0.0012 -0.00000
340 0.0077 -0.00000
341 0.0163 -0.00000
342 0.0223 -0.00000
343 0.0268 -0.00000
344 0.0323 -0.00000
345 0.0350 -0.00000
346 0.0356 -0.00000
347 0.0502 -0.00000
348 0.0519 -0.00000
349 0.0559 -0.00000
350 0.0592 -0.00000
351 0.0611 -0.00000
352 0.0645 -0.00000
353 0.1948 -0.00000
354 0.3230 -0.00000
355 0.3276 -0.00000
356 0.3386 -0.00000
357 0.3620 -0.00000
358 0.3624 -0.00000
359 0.3652 -0.00000
360 0.4572 -0.00000
361 0.6971 -0.00000
362 0.7012 -0.00000
363 0.7513 -0.00000
364 1.6407 0.00000
365 1.8129 0.00000
366 1.8154 0.00000
367 1.8175 0.00000
368 1.8194 0.00000
369 1.8209 0.00000
370 1.8212 0.00000
371 2.0894 0.00000
372 2.0898 0.00000
373 2.1246 0.00000
374 2.1278 0.00000
375 2.1411 0.00000
376 2.1488 0.00000
377 2.1561 0.00000
378 2.1668 0.00000
379 2.2998 0.00000
380 2.3389 0.00000
381 2.3425 0.00000
382 2.3531 0.00000
383 2.3585 0.00000
384 2.3656 0.00000
385 2.3989 0.00000
386 2.4876 0.00000
387 2.4935 0.00000
388 2.5258 0.00000
389 2.8255 0.00000
390 2.8317 0.00000
391 2.8390 0.00000
392 3.4338 0.00000
393 3.4575 0.00000
394 3.4614 0.00000
395 3.4689 0.00000
396 3.4860 0.00000
397 3.5669 0.00000
398 4.1472 0.00000
399 4.2526 0.00000
400 4.3312 0.00000
401 4.4312 0.00000
402 4.4541 0.00000
403 4.5236 0.00000
404 4.7158 0.00000
405 5.1164 0.00000
406 5.2143 0.00000
407 5.2740 0.00000
408 5.2935 0.00000
409 5.3123 0.00000
410 5.3359 0.00000
411 5.3498 0.00000
412 5.3978 0.00000
413 5.4979 0.00000
414 5.5386 0.00000
415 5.6780 0.00000
416 5.7553 0.00000
417 5.8235 0.00000
418 5.8498 0.00000
419 5.8696 0.00000
420 5.9070 0.00000
421 5.9858 0.00000
422 6.0156 0.00000
423 6.1090 0.00000
424 6.2455 0.00000
425 6.3020 0.00000
426 6.3544 0.00000
427 6.3769 0.00000
428 6.4101 0.00000
429 6.4283 0.00000
430 6.5342 0.00000
431 6.6885 0.00000
432 6.8021 0.00000
433 6.8131 0.00000
434 6.8600 0.00000
435 6.8747 0.00000
436 6.9987 0.00000
437 7.0141 0.00000
438 7.1046 0.00000
439 7.1317 0.00000
440 7.1604 0.00000
441 7.1682 0.00000
442 7.1908 0.00000
443 7.2426 0.00000
444 7.2784 0.00000
445 7.3381 0.00000
446 7.3757 0.00000
447 7.4399 0.00000
448 7.4825 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1247 1.00000
2 -22.3042 1.00000
3 -21.5070 1.00000
4 -20.6032 1.00000
5 -10.2893 1.00000
6 -9.9140 1.00000
7 -9.6156 1.00000
8 -9.5494 1.00000
9 -8.9354 1.00000
10 -8.3287 1.00000
11 -8.3233 1.00000
12 -8.2557 1.00000
13 -7.6298 1.00000
14 -7.4571 1.00000
15 -7.4341 1.00000
16 -7.4099 1.00000
17 -7.3048 1.00000
18 -7.1296 1.00000
19 -7.1123 1.00000
20 -7.1011 1.00000
21 -7.0917 1.00000
22 -7.0817 1.00000
23 -6.9347 1.00000
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25 -6.8638 1.00000
26 -6.8244 1.00000
27 -6.7599 1.00000
28 -6.7556 1.00000
29 -6.7138 1.00000
30 -6.6944 1.00000
31 -6.6882 1.00000
32 -6.5868 1.00000
33 -6.5781 1.00000
34 -6.5487 1.00000
35 -6.4786 1.00000
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51 -6.0558 1.00000
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58 -5.9646 1.00000
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60 -5.9546 1.00000
61 -5.9484 1.00000
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92 -5.0261 1.00000
93 -5.0029 1.00000
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100 -4.8224 1.00000
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105 -4.7400 1.00000
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109 -4.6267 1.00000
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120 -4.3542 1.00000
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124 -4.2485 1.00000
125 -4.2300 1.00000
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128 -4.1579 1.00000
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138 -3.9888 1.00000
139 -3.9759 1.00000
140 -3.9575 1.00000
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142 -3.9287 1.00000
143 -3.9261 1.00000
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148 -3.7612 1.00000
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150 -3.7484 1.00000
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155 -3.6680 1.00000
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159 -3.5998 1.00000
160 -3.5926 1.00000
161 -3.5562 1.00000
162 -3.5523 1.00000
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165 -3.5310 1.00000
166 -3.5221 1.00000
167 -3.4940 1.00000
168 -3.4853 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64072
E6 (eV) : -19.8883
E8 (eV) : -17.7525
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385172.90076384425.64729************ -200.99554 290.63616 143.35577
Hartree395351.82176394764.77168************ -79.39571 203.35498 179.14465
E(xc) -2990.88363 -2991.58369 -3010.55618 -0.49251 0.31122 -0.22373
Local ************************798558.01153 254.15367 -487.34569 -331.54244
n-local 309.46880 308.74585 245.47464 -0.42486 0.47143 -0.85053
augment 3336.06991 3337.31082 3450.14697 1.27203 -0.84107 0.51850
Kinetic 9853.48250 9860.06428 10172.20259 25.71904 -6.49556 10.30608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61172 -39.54940 -26.56360 0.00010 -0.01923 -0.03394
-------------------------------------------------------------------------------------
Total -64.78274 -65.57977 2.51990 -0.16378 0.07223 0.67437
in kB -33.56115 -33.97406 1.30545 -0.08485 0.03742 0.34936
external pressure = -22.08 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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.684E+00 -.153E+00 -.786E+03 0.705E+00 0.159E+00 0.786E+03 -.175E-01 0.226E-03 0.458E+00 0.595E-03 -.144E-02 -.126E-01
0.406E+01 0.123E+02 -.777E+03 -.406E+01 -.123E+02 0.777E+03 -.370E-02 -.209E-02 0.426E+00 -.303E-03 0.672E-03 -.140E-01
0.492E+01 -.549E+01 -.779E+03 -.487E+01 0.549E+01 0.779E+03 -.467E-01 0.458E-02 0.515E+00 -.181E-02 -.162E-02 -.118E-01
-.106E+02 -.720E+01 -.776E+03 0.106E+02 0.719E+01 0.776E+03 0.552E-02 0.550E-02 0.452E+00 0.260E-02 -.125E-02 -.116E-01
-.136E+02 0.882E+01 -.753E+03 0.136E+02 -.889E+01 0.753E+03 -.198E-03 0.696E-01 0.517E+00 0.151E-02 0.650E-03 -.111E-01
-.726E+01 -.130E+02 -.748E+03 0.724E+01 0.130E+02 0.748E+03 0.180E-01 -.145E-01 0.398E+00 0.615E-03 -.114E-02 -.117E-01
-.265E+01 0.386E+01 -.777E+03 0.268E+01 -.390E+01 0.776E+03 -.295E-01 0.357E-01 0.518E+00 0.123E-02 0.168E-02 -.124E-01
-.516E+01 -.801E+01 -.782E+03 0.515E+01 0.800E+01 0.781E+03 0.121E-03 0.146E-01 0.450E+00 0.141E-02 0.352E-03 -.128E-01
0.240E+01 0.213E+01 -.781E+03 -.245E+01 -.210E+01 0.781E+03 0.404E-01 -.350E-01 0.509E+00 0.386E-03 0.248E-02 -.138E-01
0.868E+00 -.137E+02 -.771E+03 -.932E+00 0.137E+02 0.770E+03 0.648E-01 -.185E-01 0.534E+00 -.199E-03 0.369E-03 -.123E-01
-.387E+01 0.428E+01 -.789E+03 0.386E+01 -.429E+01 0.788E+03 0.110E-01 0.636E-02 0.373E+00 0.842E-03 0.173E-02 -.116E-01
-.386E+02 0.212E+02 -.243E+04 0.391E+02 -.213E+02 0.242E+04 -.524E+00 0.679E-01 0.108E+01 0.857E-03 -.265E-03 -.516E-02
0.460E+01 0.792E+02 -.256E+04 -.441E+01 -.795E+02 0.256E+04 -.191E+00 0.337E+00 0.984E+00 0.295E-03 0.358E-03 -.507E-02
0.589E+02 0.201E+02 -.244E+04 -.590E+02 -.202E+02 0.244E+04 0.990E-01 0.134E+00 0.207E+01 -.105E-02 0.279E-03 -.482E-02
-.318E+02 0.533E+02 -.260E+04 0.318E+02 -.534E+02 0.260E+04 -.117E-02 0.132E-01 0.684E+00 0.408E-03 0.974E-03 -.471E-02
0.106E+02 -.835E+02 -.253E+04 -.104E+02 0.839E+02 0.253E+04 -.183E+00 -.389E+00 0.826E+00 -.578E-03 -.112E-02 -.454E-02
0.491E+01 -.212E+02 -.263E+04 -.492E+01 0.212E+02 0.263E+04 0.127E-01 0.117E-02 0.931E+00 -.116E-02 0.113E-03 -.435E-02
0.429E+02 -.483E+02 -.259E+04 -.430E+02 0.486E+02 0.259E+04 0.135E+00 -.243E+00 0.742E+00 -.186E-02 -.108E-02 -.518E-02
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.244E-02 0.238E-01 0.952E+00 -.162E-03 -.116E-02 -.469E-02
0.325E+02 0.415E+02 -.260E+04 -.327E+02 -.419E+02 0.260E+04 0.188E+00 0.354E+00 0.120E+01 -.293E-03 0.167E-02 -.560E-02
0.366E+02 0.678E+01 -.260E+04 -.369E+02 -.677E+01 0.260E+04 0.376E+00 -.125E-01 0.108E+01 -.101E-02 0.116E-02 -.616E-02
-.630E+01 0.166E+02 -.263E+04 0.629E+01 -.166E+02 0.263E+04 0.125E-01 0.393E-04 0.975E+00 -.402E-03 0.236E-02 -.547E-02
-.533E+02 0.101E+02 -.258E+04 0.534E+02 -.100E+02 0.258E+04 -.446E-01 -.144E-01 0.814E+00 0.126E-02 0.357E-03 -.569E-02
-.557E+01 0.287E+01 -.263E+04 0.556E+01 -.293E+01 0.263E+04 0.152E-02 0.627E-01 0.991E+00 0.131E-02 -.810E-03 -.516E-02
-.444E+02 -.569E+02 -.257E+04 0.444E+02 0.569E+02 0.257E+04 0.124E-01 0.517E-01 0.530E+00 0.158E-02 -.161E-02 -.496E-02
-.748E+00 -.313E+02 -.262E+04 0.782E+00 0.312E+02 0.262E+04 -.339E-01 0.285E-01 0.966E+00 0.116E-04 0.304E-03 -.472E-02
-.104E+02 -.209E+02 -.262E+04 0.104E+02 0.209E+02 0.262E+04 0.353E-01 0.168E-02 0.983E+00 0.869E-03 -.155E-02 -.571E-02
-.482E+02 0.895E+02 -.276E+03 0.523E+02 -.965E+02 0.275E+03 -.401E+01 0.706E+01 0.116E+01 0.644E-04 -.150E-03 0.338E-03
-.482E+02 -.664E+02 -.253E+03 0.521E+02 0.721E+02 0.249E+03 -.382E+01 -.569E+01 0.401E+01 0.734E-04 -.137E-05 0.226E-03
-.351E+02 0.786E+00 -.315E+03 0.418E+02 -.452E+00 0.317E+03 -.684E+01 -.361E+00 -.177E+01 -.346E-04 -.412E-04 0.345E-03
0.540E+02 -.782E+02 -.326E+03 -.577E+02 0.855E+02 0.327E+03 0.364E+01 -.724E+01 -.163E+01 -.192E-03 0.967E-04 0.405E-03
0.235E+01 0.266E+02 -.170E+04 -.338E+02 -.204E+02 0.172E+04 0.312E+02 -.626E+01 -.224E+02 0.533E-04 -.415E-03 0.208E-02
0.141E+03 0.629E+02 -.187E+04 -.158E+03 -.100E+03 0.186E+04 0.171E+02 0.373E+02 0.487E+01 -.707E-03 -.138E-03 0.214E-02
-.320E+03 0.275E+02 -.142E+04 0.369E+03 -.284E+02 0.141E+04 -.488E+02 0.106E+01 0.994E+01 0.851E-03 -.360E-03 0.391E-02
0.139E+03 -.245E+03 -.142E+04 -.162E+03 0.287E+03 0.143E+04 0.225E+02 -.420E+02 -.147E+02 -.297E-03 0.530E-03 0.409E-02
0.979E+02 0.187E+03 -.146E+04 -.102E+03 -.195E+03 0.146E+04 0.386E+01 0.730E+01 -.163E+01 0.142E-03 -.529E-03 0.382E-02
-----------------------------------------------------------------------------------------------
-.148E+02 0.869E+01 0.238E+02 0.426E-13 -.369E-12 -.546E-11 0.148E+02 -.869E+01 -.233E+02 0.722E-05 -.102E-02 -.493E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08418 6.40074 29.03869 -0.004427 0.004580 -0.050952
9.69888 8.80011 29.03844 -0.000898 -0.002404 -0.054285
8.31357 6.40079 29.03856 0.003626 0.005913 -0.051047
6.92703 8.80097 29.03570 -0.002118 0.003366 -0.071003
12.47011 3.99952 29.04028 0.001068 0.000622 -0.035921
11.08343 1.59920 29.03628 -0.001394 0.003978 -0.063812
9.69887 3.99945 29.03611 0.000224 -0.002298 -0.067530
2.76904 1.59959 29.04001 -0.001524 0.005124 -0.041952
15.24209 8.80216 29.03647 -0.001458 0.003745 -0.062192
13.85605 6.40111 29.03969 -0.002445 0.000286 -0.035919
12.47070 8.80089 29.03645 0.001195 0.003276 -0.063342
5.54139 6.40107 29.03924 -0.000626 0.002775 -0.039735
8.31429 1.59891 29.03621 0.002050 0.001528 -0.065129
6.92783 3.99968 29.03930 -0.000759 0.002089 -0.042593
5.54176 1.59894 29.03987 -0.002501 0.001161 -0.039054
4.15511 3.99984 29.03857 -0.004072 0.001639 -0.041724
12.47042 7.19826 2.27445 0.003390 -0.007119 -0.006559
11.08611 4.80015 2.27387 0.006576 -0.004495 -0.009162
9.69927 7.19951 2.27787 0.003082 -0.003672 0.009984
2.77296 4.79678 2.28383 0.005835 -0.006225 0.029175
11.08354 9.60001 2.27419 -0.001313 -0.002627 -0.008652
4.15412 2.40250 2.28261 -0.001719 -0.000143 0.024079
8.31468 9.60074 2.27310 0.004581 0.000110 -0.014121
1.39047 2.40257 2.27941 0.020769 0.007816 0.008563
8.31371 4.80055 2.27255 0.000764 -0.004252 -0.013428
6.92824 7.20015 2.27315 0.001005 -0.002241 -0.006104
5.53791 4.79758 2.27964 -0.002068 -0.005752 0.011505
4.15540 7.19486 2.27548 0.000483 -0.017667 -0.001629
9.70083 2.39772 2.27368 0.007955 0.000384 -0.009406
13.85755 9.60135 2.27348 -0.000254 -0.002206 -0.012974
6.92262 2.40097 2.27535 -0.014012 0.004966 -0.006020
11.08529 0.00031 2.27220 0.009320 0.000354 -0.019510
5.53150 3.19734 4.54002 0.007606 0.000386 0.053862
4.15790 5.58865 4.54597 0.004196 0.007455 0.062895
2.78298 3.20136 4.55690 -0.009298 -0.006563 0.057013
12.47109 5.59579 4.52926 -0.004362 0.001852 0.051547
6.93319 0.79608 4.52198 0.002196 0.001720 0.037404
11.08964 7.99579 4.52566 0.003651 0.003835 0.037235
4.15674 0.79053 4.52707 -0.001356 -0.003885 0.049085
13.86185 7.99678 4.52054 0.001294 0.002909 0.035327
9.70063 5.59169 4.52868 -0.003344 -0.005228 0.041616
8.31943 3.18834 4.51498 -0.001132 -0.001831 0.027460
6.93185 5.59943 4.52143 0.005045 0.003334 0.039222
11.08977 3.19221 4.52225 -0.002793 -0.001609 0.041632
8.31312 7.99570 4.52673 -0.005504 0.000755 0.038633
1.38382 0.79694 4.52129 -0.001305 -0.001469 0.037985
5.53970 7.99973 4.51775 -0.000069 0.001718 0.033251
9.70172 0.79424 4.53144 0.002021 0.001009 0.030502
6.95416 3.98583 6.77885 -0.011952 -0.003620 -0.011044
5.55337 1.56620 6.81570 -0.001921 -0.000581 0.013709
4.15640 3.98147 6.88093 -0.015281 0.005339 -0.018039
8.32035 1.58487 6.83482 -0.000058 -0.005049 0.009173
5.55624 6.40743 6.81215 -0.009544 -0.002342 0.015220
15.24622 8.79142 6.82687 0.000406 0.002270 0.004893
13.84912 6.40422 6.82072 0.003012 -0.002215 0.010470
12.47609 8.78754 6.82445 -0.001952 0.002197 0.004123
2.76438 1.56712 6.81929 0.000942 0.004397 0.015713
12.45298 3.99020 6.82223 0.000509 -0.000457 0.011345
11.08634 1.58676 6.82755 -0.002903 -0.000224 0.009393
9.70534 3.98785 6.82954 0.008480 0.002566 0.006826
9.70253 8.78215 6.82574 -0.004190 -0.000657 0.004088
8.32045 6.38983 6.83905 0.002697 0.005896 0.014246
6.93078 8.78773 6.82327 -0.000274 -0.001719 0.002900
11.08438 6.39033 6.82815 -0.003225 -0.000747 0.003397
7.25581 3.39000 9.57800 0.060492 0.050712 -0.146994
7.25238 4.91713 9.21926 0.066978 -0.006112 -0.152140
5.18143 4.15188 9.37711 -0.145326 -0.025221 -0.143939
3.80188 4.93710 9.32025 -0.062633 0.006034 0.011565
6.76282 4.22517 9.72622 -0.198115 -0.058140 -0.450589
4.20834 4.06943 9.12435 -0.086267 0.001197 0.046244
8.49896 4.48322 11.75852 0.451006 0.083681 0.190561
6.45979 5.72401 12.45014 -0.054680 0.173047 -0.166484
7.08201 4.48033 12.04639 -0.023384 -0.227249 0.891142
-----------------------------------------------------------------------------------
total drift: -0.000156 0.000198 -0.002480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4364110141 eV
energy without entropy= -455.4379584566 energy(sigma->0) = -455.43692683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.202 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.203 7.793
5 0.375 0.215 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.214 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.793
12 0.375 0.214 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.214 7.203 7.792
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.273 7.202 7.840
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.202 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.224 7.215 7.817
50 0.375 0.214 7.211 7.799
51 0.355 0.239 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.793
55 0.376 0.215 7.211 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.154 0.615 0.349 2.118
66 1.142 0.624 0.344 2.109
67 1.133 0.723 0.334 2.190
68 1.169 0.623 0.349 2.142
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.623 0.000 0.779
73 0.522 0.696 0.114 1.332
--------------------------------------------------
tot 29.43 21.49 462.33 513.25
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): 6023.586
User time (sec): 4871.796
System time (sec): 1151.790
Elapsed time (sec): 6026.688
Maximum memory used (kb): 219936.
Average memory used (kb): N/A
Minor page faults: 355977
Major page faults: 6
Voluntary context switches: 3247