iterations/neb3_max1_image05_iter2_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 2024.10.02 10:11:29
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 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
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 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
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 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 39 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78
16 2.78 14 2.78 12 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
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 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 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 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 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 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
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 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 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 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 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 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.430-
73 0.399 0.474 0.410-
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666646060 0.666675790 0.999899000
0.416662960 0.916658470 0.999897700
0.416662950 0.666676110 0.999899520
0.166655370 0.916671510 0.999881730
0.916650730 0.416659440 0.999904220
0.916636780 0.166655680 0.999882350
0.666660840 0.416661010 0.999883220
0.166649180 0.166664560 0.999902660
0.916639530 0.916700720 0.999885470
0.916642380 0.666688450 0.999902730
0.666658230 0.916672150 0.999884740
0.166652710 0.666685760 0.999902420
0.666690890 0.166653560 0.999882860
0.416675750 0.416663380 0.999902090
0.416677140 0.166654690 0.999903090
0.166655540 0.416667740 0.999893680
0.750004510 0.749954010 0.077983580
0.750006910 0.500006210 0.077980080
0.500003760 0.749979490 0.078007260
0.000090020 0.499926190 0.078046480
0.499974090 0.999982700 0.077981210
0.249928920 0.250066120 0.078037010
0.250019290 0.999994840 0.077974760
0.000077320 0.250058400 0.078014540
0.499992240 0.500015530 0.077973480
0.250015180 0.749989950 0.077976860
0.249947140 0.499943200 0.078022360
0.000048070 0.749877700 0.077993710
0.750044590 0.249950340 0.077978130
0.750005410 0.000012120 0.077978070
0.499891750 0.250027490 0.077991270
0.999979940 0.000018940 0.077970840
0.332575690 0.333072110 0.156128180
0.084164500 0.582045750 0.156330140
0.084433070 0.333469640 0.156626310
0.833588140 0.582899120 0.155709650
0.584075030 0.082935550 0.155479040
0.583994630 0.832786180 0.155625220
0.333925140 0.082369280 0.155623850
0.834012470 0.832898330 0.155446450
0.583870370 0.582521130 0.155743050
0.584518080 0.332142560 0.155262550
0.333780080 0.583256720 0.155491800
0.834162480 0.332551750 0.155473040
0.333656080 0.832765990 0.155672590
0.083466640 0.083033590 0.155454240
0.083256030 0.833197890 0.155366780
0.833850130 0.082744740 0.155838790
0.419945210 0.415136040 0.233405010
0.419662910 0.163005930 0.234526180
0.167812890 0.414675940 0.236976860
0.668155970 0.165055210 0.235225020
0.167659230 0.667472090 0.234455170
0.917537120 0.915591490 0.234988840
0.915776540 0.667071060 0.234748970
0.667903670 0.915238460 0.234893810
0.167918340 0.163124310 0.234621700
0.915522100 0.415634490 0.234759200
0.917532050 0.165321300 0.234977320
0.667984690 0.415343400 0.235055480
0.418021760 0.914679890 0.234934490
0.417916150 0.665613500 0.235350720
0.167663690 0.915284850 0.234868850
0.667187110 0.665596500 0.235021390
0.475131030 0.352785520 0.330635900
0.396408030 0.509565670 0.318368700
0.251854190 0.431333680 0.323202370
0.085983220 0.511370880 0.320824480
0.390801030 0.440705110 0.338165670
0.169123730 0.422190210 0.313827090
0.532063240 0.465160930 0.403942000
0.283953400 0.594239700 0.430325300
0.398772170 0.473920700 0.410192050
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66664606 0.66667579 0.99989900
0.41666296 0.91665847 0.99989770
0.41666295 0.66667611 0.99989952
0.16665537 0.91667151 0.99988173
0.91665073 0.41665944 0.99990422
0.91663678 0.16665568 0.99988235
0.66666084 0.41666101 0.99988322
0.16664918 0.16666456 0.99990266
0.91663953 0.91670072 0.99988547
0.91664238 0.66668845 0.99990273
0.66665823 0.91667215 0.99988474
0.16665271 0.66668576 0.99990242
0.66669089 0.16665356 0.99988286
0.41667575 0.41666338 0.99990209
0.41667714 0.16665469 0.99990309
0.16665554 0.41666774 0.99989368
0.75000451 0.74995401 0.07798358
0.75000691 0.50000621 0.07798008
0.50000376 0.74997949 0.07800726
0.00009002 0.49992619 0.07804648
0.49997409 0.99998270 0.07798121
0.24992892 0.25006612 0.07803701
0.25001929 0.99999484 0.07797476
0.00007732 0.25005840 0.07801454
0.49999224 0.50001553 0.07797348
0.25001518 0.74998995 0.07797686
0.24994714 0.49994320 0.07802236
0.00004807 0.74987770 0.07799371
0.75004459 0.24995034 0.07797813
0.75000541 0.00001212 0.07797807
0.49989175 0.25002749 0.07799127
0.99997994 0.00001894 0.07797084
0.33257569 0.33307211 0.15612818
0.08416450 0.58204575 0.15633014
0.08443307 0.33346964 0.15662631
0.83358814 0.58289912 0.15570965
0.58407503 0.08293555 0.15547904
0.58399463 0.83278618 0.15562522
0.33392514 0.08236928 0.15562385
0.83401247 0.83289833 0.15544645
0.58387037 0.58252113 0.15574305
0.58451808 0.33214256 0.15526255
0.33378008 0.58325672 0.15549180
0.83416248 0.33255175 0.15547304
0.33365608 0.83276599 0.15567259
0.08346664 0.08303359 0.15545424
0.08325603 0.83319789 0.15536678
0.83385013 0.08274474 0.15583879
0.41994521 0.41513604 0.23340501
0.41966291 0.16300593 0.23452618
0.16781289 0.41467594 0.23697686
0.66815597 0.16505521 0.23522502
0.16765923 0.66747209 0.23445517
0.91753712 0.91559149 0.23498884
0.91577654 0.66707106 0.23474897
0.66790367 0.91523846 0.23489381
0.16791834 0.16312431 0.23462170
0.91552210 0.41563449 0.23475920
0.91753205 0.16532130 0.23497732
0.66798469 0.41534340 0.23505548
0.41802176 0.91467989 0.23493449
0.41791615 0.66561350 0.23535072
0.16766369 0.91528485 0.23486885
0.66718711 0.66559650 0.23502139
0.47513103 0.35278552 0.33063590
0.39640803 0.50956567 0.31836870
0.25185419 0.43133368 0.32320237
0.08598322 0.51137088 0.32082448
0.39080103 0.44070511 0.33816567
0.16912373 0.42219021 0.31382709
0.53206324 0.46516093 0.40394200
0.28395340 0.59423970 0.43032530
0.39877217 0.47392070 0.41019205
position of ions in cartesian coordinates (Angst):
11.08672210 6.40111229 29.04947573
9.70095095 8.80133025 29.04943796
8.31518613 6.40111536 29.04949083
6.92921409 8.80145546 29.04897399
12.47254574 4.00057105 29.04962738
11.08650773 1.60015068 29.04899200
9.70094153 4.00058612 29.04901728
2.77151945 1.60023595 29.04958206
15.24437539 8.80173592 29.04908265
13.85847648 6.40123385 29.04958409
12.47269934 8.80146160 29.04906144
5.54340110 6.40120802 29.04957509
8.31537090 1.60013033 29.04900682
6.92939498 4.00060888 29.04956550
5.54349972 1.60014118 29.04959455
4.15747008 4.00065074 29.04932117
12.47255754 7.20071121 2.26561094
11.08701102 4.80082815 2.26550926
9.70096548 7.20095585 2.26629890
2.77231388 4.80005983 2.26743834
11.08651682 9.60137093 2.26554209
4.15716597 2.40101911 2.26716321
8.31536025 9.60148750 2.26535470
1.38704347 2.40094499 2.26651040
8.31517505 4.80091763 2.26531751
6.92942508 7.20105628 2.26541571
5.54254907 4.80022315 2.26673759
4.15744248 7.19997851 2.26590524
9.70125657 2.39990745 2.26545261
8.31530216 0.00011637 2.26545086
6.92826473 2.40064821 2.26583435
11.08678258 0.00018185 2.26524081
5.53360200 3.19800420 4.53589990
4.15966490 5.58853383 4.54176733
2.78467328 3.20182110 4.55037178
12.47318046 5.59672749 4.52374060
6.93533052 0.79630876 4.51704082
11.09119860 7.99602735 4.52128770
4.15880462 0.79087169 4.52124790
13.86374308 7.99710417 4.51609400
9.70248915 5.59309821 4.52471095
8.32170917 3.18907909 4.51075126
6.93384082 5.60016100 4.51741153
11.09175999 3.19300795 4.51686651
8.31560821 7.99583350 4.52266391
1.38567884 0.79725009 4.51632032
5.54184211 7.99998040 4.51377940
9.70350433 0.79447669 4.52749242
6.95717642 3.98594406 6.78097805
5.55637593 1.56510747 6.81355074
4.15926006 3.98152640 6.88474890
8.32275372 1.58478371 6.83385373
5.55891927 6.40875800 6.81148773
15.24817792 8.79108560 6.82699213
13.85099797 6.40490749 6.82002333
12.47855982 8.78769597 6.82423128
2.76596530 1.56624410 6.81632583
12.45435097 3.99072995 6.82032053
11.08903643 1.58733859 6.82665745
9.70831482 3.98793504 6.82892818
9.70504767 8.78233284 6.82541313
8.32318971 6.39091267 6.83750562
6.93270636 8.78814139 6.82350613
11.08673767 6.39074945 6.82793779
7.22337910 3.38728324 9.60576973
7.21968799 4.89261365 9.24937801
5.18335890 4.14146631 9.38980777
3.78804626 4.90994645 9.32072434
6.77579867 4.23144644 9.82452770
4.21544820 4.05367494 9.11743329
8.47752828 4.46625990 11.73548861
6.44230101 5.70561449 12.50198706
7.04830287 4.55036716 11.91706762
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4223556E+04 (-0.2538760E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.149337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793375
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400444.63685033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48185137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00082807
eigenvalues EBANDS = 2457.53584731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.55577825 eV
energy without entropy = 4223.55495018 energy(sigma->0) = 4223.55550223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4327821E+04 (-0.3929328E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.149337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793375
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400444.63685033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48185137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00164357
eigenvalues EBANDS = -1870.28228387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.26482457 eV
energy without entropy = -104.26318100 energy(sigma->0) = -104.26427672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218645E+03 (-0.3013431E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.149337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793375
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400444.63685033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48185137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01379548
eigenvalues EBANDS = -2192.16224427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.12934593 eV
energy without entropy = -426.14314140 energy(sigma->0) = -426.13394442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8465733E+01 (-0.8350743E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.149337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793375
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400444.63685033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48185137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01219502
eigenvalues EBANDS = -2200.62637710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.59507921 eV
energy without entropy = -434.60727423 energy(sigma->0) = -434.59914422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2844542E+00 (-0.2836982E+00)
number of electron 674.0000014 magnetization 69.8419317
augmentation part 188.5926640 magnetization 54.1171310
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.149337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10178E+02 rms(broyden)= 0.10178E+02
rms(prec ) = 0.10246E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793375
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400444.63685033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48185137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209187
eigenvalues EBANDS = -2200.91072813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87953339 eV
energy without entropy = -434.89162526 energy(sigma->0) = -434.88356401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.5230443E+02 (-0.1082851E+02)
number of electron 674.0000015 magnetization 66.7589606
augmentation part 198.9939715 magnetization 49.2388177
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.522225 electrons x Angstroem
Tr[quadrupol] -14394.481112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007978 eV
added-field ion interaction 9.460283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70376E+01 rms(broyden)= 0.70372E+01
rms(prec ) = 0.74088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.10448700
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399664.31393577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.00256585
PAW double counting = 52253.55976978 -50545.37477664
entropy T*S EENTRO = 0.00596017
eigenvalues EBANDS = -2855.23341731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57510254 eV
energy without entropy = -382.58106271 energy(sigma->0) = -382.57708926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.3497664E+03 (-0.3634819E+02)
number of electron 674.0000014 magnetization 65.0849475
augmentation part 183.4699782 magnetization 45.5115399
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.724333 electrons x Angstroem
Tr[quadrupol] -14411.890782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.958623 eV
added-field ion interaction -120.777384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13863E+02 rms(broyden)= 0.13862E+02
rms(prec ) = 0.18224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
1.1711 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.91617515
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400479.98644720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.11029452
PAW double counting = 56902.80863222 -55234.24976048
entropy T*S EENTRO = 0.00216737
eigenvalues EBANDS = -2206.61684907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.34154312 eV
energy without entropy = -732.34371050 energy(sigma->0) = -732.34226558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.2235638E+03 (-0.1185153E+02)
number of electron 674.0000015 magnetization 62.6696438
augmentation part 197.0494084 magnetization 49.3611048
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.105312 electrons x Angstroem
Tr[quadrupol] -14408.747299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.282103 eV
added-field ion interaction 84.048881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91604E+01 rms(broyden)= 0.91601E+01
rms(prec ) = 0.10622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.4916 0.3688 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.41895997
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400113.48272259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51260143
PAW double counting = 59087.79719739 -57445.67639309
entropy T*S EENTRO = -0.02155562
eigenvalues EBANDS = -2529.00012302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.77779116 eV
energy without entropy = -508.75623553 energy(sigma->0) = -508.77060595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.1078710E+03 (-0.6606007E+01)
number of electron 674.0000015 magnetization 60.5696068
augmentation part 201.7398133 magnetization 47.9725532
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.547201 electrons x Angstroem
Tr[quadrupol] -14387.532257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008760 eV
added-field ion interaction 9.912722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49763E+01 rms(broyden)= 0.49760E+01
rms(prec ) = 0.61601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
1.7462 0.4914 0.4914 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55614390
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399512.26531915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47866890
PAW double counting = 61474.18636089 -59857.50322311
entropy T*S EENTRO = 0.01658351
eigenvalues EBANDS = -2926.05026445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.90680513 eV
energy without entropy = -400.92338865 energy(sigma->0) = -400.91233297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.9972614E+01 (-0.3989207E+01)
number of electron 674.0000015 magnetization 58.9903071
augmentation part 200.4494878 magnetization 43.9441827
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.365594 electrons x Angstroem
Tr[quadrupol] -14402.716643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054556 eV
added-field ion interaction -32.886982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43117E+01 rms(broyden)= 0.43112E+01
rms(prec ) = 0.59968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
1.9167 0.6336 0.3851 0.3851 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.71064405
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399921.06702145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81442562
PAW double counting = 61785.83766576 -60160.85641072
entropy T*S EENTRO = -0.00146750
eigenvalues EBANDS = -2475.04627131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.93419119 eV
energy without entropy = -390.93272369 energy(sigma->0) = -390.93370202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.3480657E+00 (-0.2247342E+01)
number of electron 674.0000016 magnetization 56.7872720
augmentation part 200.2306876 magnetization 41.3820978
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.413111 electrons x Angstroem
Tr[quadrupol] -14412.990798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004993 eV
added-field ion interaction 13.646456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46282E+01 rms(broyden)= 0.46278E+01
rms(prec ) = 0.61155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.2677 0.7731 0.4239 0.4239 0.1382 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29364519
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400145.44188244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28881302
PAW double counting = 62234.01581853 -60609.66764908
entropy T*S EENTRO = -0.00936112
eigenvalues EBANDS = -2299.43588537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.28225690 eV
energy without entropy = -391.27289578 energy(sigma->0) = -391.27913652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.1395710E+02 (-0.6583434E+00)
number of electron 674.0000015 magnetization 56.1827862
augmentation part 200.4136847 magnetization 41.5855136
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.777287 electrons x Angstroem
Tr[quadrupol] -14407.181233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017675 eV
added-field ion interaction 30.314672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28908E+01 rms(broyden)= 0.28907E+01
rms(prec ) = 0.35505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.0582 0.7165 0.7165 0.3541 0.3541 0.1357 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.94917909
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400027.31646945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98942846
PAW double counting = 63185.36146785 -61571.27208124
entropy T*S EENTRO = -0.00229742
eigenvalues EBANDS = -2408.70863089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.32515923 eV
energy without entropy = -377.32286181 energy(sigma->0) = -377.32439343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10092
total energy-change (2. order) : 0.2712973E+01 (-0.2627873E+00)
number of electron 674.0000015 magnetization 55.5434617
augmentation part 200.8850578 magnetization 39.7179902
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.801143 electrons x Angstroem
Tr[quadrupol] -14403.545022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018777 eV
added-field ion interaction 21.683883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23894E+01 rms(broyden)= 0.23893E+01
rms(prec ) = 0.30683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
2.0457 0.6794 0.6794 0.3918 0.3918 0.2928 0.1368 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.31728787
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399944.40840823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91171595
PAW double counting = 62747.70412401 -61129.75247719
entropy T*S EENTRO = -0.00562350
eigenvalues EBANDS = -2485.05304952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.61218622 eV
energy without entropy = -374.60656273 energy(sigma->0) = -374.61031172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.1230662E+00 (-0.1408279E+00)
number of electron 674.0000015 magnetization 54.2301720
augmentation part 200.9806290 magnetization 38.4546598
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.768516 electrons x Angstroem
Tr[quadrupol] -14400.705806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017278 eV
added-field ion interaction 20.800780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15338E+01 rms(broyden)= 0.15338E+01
rms(prec ) = 0.18220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
2.1038 0.6801 0.6801 0.5497 0.3669 0.3669 0.1362 0.2073 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.43568391
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399881.45600560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.64106824
PAW double counting = 62663.41438591 -61044.59868274
entropy T*S EENTRO = -0.01058401
eigenvalues EBANDS = -2545.58923015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48912006 eV
energy without entropy = -374.47853604 energy(sigma->0) = -374.48559205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.3099122E+01 (-0.1204165E+00)
number of electron 674.0000015 magnetization 51.9386087
augmentation part 201.0438070 magnetization 36.1193564
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.746895 electrons x Angstroem
Tr[quadrupol] -14397.811366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016320 eV
added-field ion interaction 26.900907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12028E+01 rms(broyden)= 0.12027E+01
rms(prec ) = 0.13142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.1301 0.8091 0.8091 0.5874 0.5874 0.3769 0.3769 0.1363 0.1976 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.53676938
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399821.11072862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42748714
PAW double counting = 62842.83661991 -61225.90082492
entropy T*S EENTRO = -0.00563177
eigenvalues EBANDS = -2610.04617713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.58824164 eV
energy without entropy = -377.58260987 energy(sigma->0) = -377.58636439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.6508740E+01 (-0.1316985E+00)
number of electron 674.0000015 magnetization 49.9691971
augmentation part 200.8183426 magnetization 35.4033056
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.759574 electrons x Angstroem
Tr[quadrupol] -14396.787010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016879 eV
added-field ion interaction 22.825043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17638E+01 rms(broyden)= 0.17638E+01
rms(prec ) = 0.21796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
1.9658 0.9518 0.9518 0.7305 0.7305 0.3559 0.3559 0.3424 0.1363 0.2177
0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.46034647
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399830.43985259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09712095
PAW double counting = 62922.19532304 -61305.43652664
entropy T*S EENTRO = -0.02205336
eigenvalues EBANDS = -2599.62558390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09698165 eV
energy without entropy = -384.07492829 energy(sigma->0) = -384.08963053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.1767092E+01 (-0.9803292E-01)
number of electron 674.0000015 magnetization 47.8715897
augmentation part 200.5081778 magnetization 32.6355376
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.596861 electrons x Angstroem
Tr[quadrupol] -14398.506727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010422 eV
added-field ion interaction 19.716356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14647E+01 rms(broyden)= 0.14647E+01
rms(prec ) = 0.18883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6542
1.7439 1.7439 0.7046 0.7046 0.8275 0.6463 0.3585 0.3585 0.1363 0.2383
0.1973 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.35811566
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399890.55525420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36819297
PAW double counting = 62762.00917325 -61142.56429731
entropy T*S EENTRO = -0.01044572
eigenvalues EBANDS = -2540.14380301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.86407397 eV
energy without entropy = -385.85362825 energy(sigma->0) = -385.86059207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.2973952E+01 (-0.9984276E-01)
number of electron 674.0000015 magnetization 44.4653641
augmentation part 200.2491196 magnetization 29.4662996
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.512567 electrons x Angstroem
Tr[quadrupol] -14400.495201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007686 eV
added-field ion interaction 13.873235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10670E+01 rms(broyden)= 0.10670E+01
rms(prec ) = 0.13459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.0405 2.0405 0.9989 0.7019 0.7019 0.6718 0.3639 0.3639 0.3207 0.1363
0.2310 0.2027 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.51773065
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399947.30507658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.92010898
PAW double counting = 62711.92071360 -61091.26555311
entropy T*S EENTRO = -0.01051419
eigenvalues EBANDS = -2479.28967959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83802585 eV
energy without entropy = -388.82751166 energy(sigma->0) = -388.83452112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.4888290E+01 (-0.1588559E+00)
number of electron 674.0000015 magnetization 41.7039461
augmentation part 200.1908056 magnetization 27.7876800
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.519751 electrons x Angstroem
Tr[quadrupol] -14401.899242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007903 eV
added-field ion interaction 17.169143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68535E+00 rms(broyden)= 0.68532E+00
rms(prec ) = 0.77933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.1791 2.1791 1.0677 0.7234 0.7234 0.7374 0.3685 0.3685 0.4293 0.3438
0.1363 0.2277 0.2021 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.81342169
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399974.78623609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.24858385
PAW double counting = 62680.76598686 -61059.99282191
entropy T*S EENTRO = -0.01285758
eigenvalues EBANDS = -2456.43663696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.72631578 eV
energy without entropy = -393.71345820 energy(sigma->0) = -393.72202992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.3333711E+01 (-0.7891473E-01)
number of electron 674.0000015 magnetization 38.9265754
augmentation part 200.3396138 magnetization 26.0946499
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.589388 electrons x Angstroem
Tr[quadrupol] -14401.730412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010163 eV
added-field ion interaction 24.745018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65044E+00 rms(broyden)= 0.65043E+00
rms(prec ) = 0.71883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.4965 2.0104 0.9640 0.9640 0.7629 0.7629 0.4379 0.4379 0.3633 0.3633
0.2982 0.1363 0.2255 0.2021 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.38703708
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399953.83863313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.82299637
PAW double counting = 62662.66466422 -61042.47921251
entropy T*S EENTRO = -0.01895219
eigenvalues EBANDS = -2485.27217082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.06002661 eV
energy without entropy = -397.04107442 energy(sigma->0) = -397.05370921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.2407195E+01 (-0.7733437E-01)
number of electron 674.0000015 magnetization 36.2549507
augmentation part 200.4395360 magnetization 24.5960434
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.632578 electrons x Angstroem
Tr[quadrupol] -14401.334065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011706 eV
added-field ion interaction 26.558284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66067E+00 rms(broyden)= 0.66067E+00
rms(prec ) = 0.73452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
2.7177 2.0128 0.9873 0.9873 0.7988 0.7988 0.5812 0.5812 0.3628 0.3628
0.3344 0.1363 0.1848 0.2019 0.2298 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.19875922
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399936.09887841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.31266305
PAW double counting = 62628.82003073 -61008.86366761
entropy T*S EENTRO = -0.01796884
eigenvalues EBANDS = -2505.49240458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46722207 eV
energy without entropy = -399.44925323 energy(sigma->0) = -399.46123246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.2210795E+01 (-0.6602712E-01)
number of electron 674.0000015 magnetization 31.5200116
augmentation part 200.4123633 magnetization 20.8963719
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.637680 electrons x Angstroem
Tr[quadrupol] -14401.315925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011896 eV
added-field ion interaction 26.772506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66134E+00 rms(broyden)= 0.66133E+00
rms(prec ) = 0.74438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
3.3800 2.1920 1.2706 1.2706 0.7253 0.7253 0.7214 0.7214 0.3646 0.3646
0.4050 0.2958 0.1363 0.2303 0.1841 0.2008 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.41279219
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399932.09959531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.86992525
PAW double counting = 62580.57479475 -60960.38663126
entropy T*S EENTRO = -0.01292827
eigenvalues EBANDS = -2510.71061886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67801713 eV
energy without entropy = -401.66508886 energy(sigma->0) = -401.67370771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12431
total energy-change (2. order) :-0.3581132E+01 (-0.1490069E+00)
number of electron 674.0000015 magnetization 26.3978505
augmentation part 200.2426761 magnetization 17.5041209
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.571466 electrons x Angstroem
Tr[quadrupol] -14401.886714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009554 eV
added-field ion interaction 23.992545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67658E+00 rms(broyden)= 0.67658E+00
rms(prec ) = 0.79321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
5.1038 2.2705 1.4208 1.4208 0.7309 0.7309 0.7438 0.7438 0.5312 0.3647
0.3647 0.3562 0.1363 0.3016 0.2263 0.1846 0.2022 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.63517329
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399943.21460296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.42615674
PAW double counting = 62473.90051495 -60852.88769049
entropy T*S EENTRO = -0.01906857
eigenvalues EBANDS = -2498.77387608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.25914874 eV
energy without entropy = -405.24008017 energy(sigma->0) = -405.25279255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12668
total energy-change (2. order) :-0.3062248E+01 (-0.1437759E+00)
number of electron 674.0000015 magnetization 22.0485087
augmentation part 200.0762129 magnetization 15.5279394
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.447878 electrons x Angstroem
Tr[quadrupol] -14403.449358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005868 eV
added-field ion interaction 16.131224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65323E+00 rms(broyden)= 0.65322E+00
rms(prec ) = 0.72877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
5.9522 2.3537 1.4857 1.4857 0.7370 0.7370 0.7751 0.7751 0.5249 0.3645
0.3645 0.3606 0.3139 0.1363 0.2214 0.2214 0.2011 0.1837 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.77753723
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399971.94103004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13962162
PAW double counting = 62360.83248353 -60739.21353343
entropy T*S EENTRO = -0.02404050
eigenvalues EBANDS = -2463.56667922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32139643 eV
energy without entropy = -408.29735593 energy(sigma->0) = -408.31338293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) :-0.2088122E+01 (-0.7361655E-01)
number of electron 674.0000015 magnetization 22.1352554
augmentation part 199.9768397 magnetization 17.6087763
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.293866 electrons x Angstroem
Tr[quadrupol] -14405.259026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002526 eV
added-field ion interaction 9.707378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57136E+00 rms(broyden)= 0.57135E+00
rms(prec ) = 0.60054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
5.9153 2.3423 1.4766 1.4766 0.7368 0.7368 0.7718 0.7718 0.5342 0.3645
0.3645 0.3661 0.3131 0.1363 0.2278 0.2278 0.2015 0.1842 0.1905 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35703317
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400000.33135804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40176531
PAW double counting = 62258.72891387 -60636.57608065
entropy T*S EENTRO = -0.02048664
eigenvalues EBANDS = -2429.64354970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40951831 eV
energy without entropy = -410.38903167 energy(sigma->0) = -410.40268943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.2102839E+00 (-0.2318510E-02)
number of electron 674.0000015 magnetization 22.0563476
augmentation part 199.9770341 magnetization 17.4941533
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.297778 electrons x Angstroem
Tr[quadrupol] -14405.200174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002594 eV
added-field ion interaction 9.836632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57079E+00 rms(broyden)= 0.57079E+00
rms(prec ) = 0.60067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
5.9352 2.3356 1.4809 1.4809 0.7364 0.7364 0.7696 0.7696 0.5351 0.3645
0.3645 0.3672 0.3118 0.1363 0.2304 0.2304 0.2017 0.1843 0.1908 0.1493
0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.48621984
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399999.70881747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18394000
PAW double counting = 62260.35317093 -60638.22188539
entropy T*S EENTRO = -0.02088803
eigenvalues EBANDS = -2430.36578644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61980217 eV
energy without entropy = -410.59891414 energy(sigma->0) = -410.61283950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.1775258E-01 (-0.6634409E-03)
number of electron 674.0000015 magnetization 21.7048471
augmentation part 199.9735438 magnetization 17.1632501
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.293000 electrons x Angstroem
Tr[quadrupol] -14405.194585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002512 eV
added-field ion interaction 9.678792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57389E+00 rms(broyden)= 0.57389E+00
rms(prec ) = 0.60755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
6.0572 2.3080 1.4829 1.4829 0.7354 0.7354 0.7693 0.7693 0.5000 0.5000
0.5410 0.3645 0.3645 0.3749 0.3148 0.1363 0.2347 0.2347 0.1847 0.2006
0.2006 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32846271
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399999.80370361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18035662
PAW double counting = 62264.35219688 -60642.22987414
entropy T*S EENTRO = -0.02048514
eigenvalues EBANDS = -2430.11875246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63755476 eV
energy without entropy = -410.61706962 energy(sigma->0) = -410.63072638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) : 0.3366595E-01 (-0.1302687E-02)
number of electron 674.0000015 magnetization 20.4707454
augmentation part 199.9740174 magnetization 16.0221961
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.287719 electrons x Angstroem
Tr[quadrupol] -14405.120652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002422 eV
added-field ion interaction 9.504322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56661E+00 rms(broyden)= 0.56661E+00
rms(prec ) = 0.60406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
6.2087 2.2757 1.4891 1.4891 0.7703 0.7703 0.7349 0.7349 0.7764 0.7764
0.5315 0.3645 0.3645 0.3807 0.3209 0.1363 0.2340 0.2340 0.2055 0.2055
0.1839 0.2001 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.15408203
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399998.28637359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23628244
PAW double counting = 62288.05596884 -60666.03949729
entropy T*S EENTRO = -0.01954465
eigenvalues EBANDS = -2431.37905096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60388880 eV
energy without entropy = -410.58434415 energy(sigma->0) = -410.59737392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12300
total energy-change (2. order) :-0.2793636E+00 (-0.4605310E-02)
number of electron 674.0000015 magnetization 19.5270391
augmentation part 199.9637682 magnetization 15.5512064
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.246832 electrons x Angstroem
Tr[quadrupol] -14405.399713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001782 eV
added-field ion interaction 8.153711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54313E+00 rms(broyden)= 0.54313E+00
rms(prec ) = 0.57791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
6.3651 2.2555 1.4957 1.4957 1.0479 1.0479 0.7353 0.7353 0.7737 0.7737
0.5369 0.3645 0.3645 0.3761 0.3274 0.3274 0.3082 0.1363 0.2477 0.2277
0.2019 0.1844 0.1909 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.80411013
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400001.11525113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00758580
PAW double counting = 62307.63585997 -60685.68642775
entropy T*S EENTRO = -0.01605515
eigenvalues EBANDS = -2427.18731864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88325239 eV
energy without entropy = -410.86719725 energy(sigma->0) = -410.87790068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.2053120E+00 (-0.1974197E-02)
number of electron 674.0000015 magnetization 15.2732693
augmentation part 199.9530150 magnetization 11.6543397
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.216827 electrons x Angstroem
Tr[quadrupol] -14405.630399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 7.162519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53460E+00 rms(broyden)= 0.53459E+00
rms(prec ) = 0.56896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
7.2039 2.2700 1.5102 1.5102 1.4261 1.4261 0.7372 0.7372 0.7422 0.7422
0.5901 0.5225 0.5225 0.3646 0.3646 0.3782 0.3138 0.1363 0.2705 0.2507
0.2268 0.2020 0.1845 0.1910 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81332508
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400003.24134469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83353880
PAW double counting = 62313.44888933 -60691.50115819
entropy T*S EENTRO = -0.01318351
eigenvalues EBANDS = -2424.10287558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08856438 eV
energy without entropy = -411.07538087 energy(sigma->0) = -411.08416988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15228
total energy-change (2. order) :-0.6874057E+00 (-0.2169520E-01)
number of electron 674.0000015 magnetization 8.2082100
augmentation part 199.9449521 magnetization 5.8065129
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.105580 electrons x Angstroem
Tr[quadrupol] -14406.668146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction 3.487653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50449E+00 rms(broyden)= 0.50448E+00
rms(prec ) = 0.53609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
10.5391 2.2476 1.5819 1.5819 1.4903 1.4903 0.7517 0.7517 0.7650 0.7650
0.7296 0.6682 0.6682 0.3646 0.3646 0.4035 0.3699 0.1363 0.2920 0.2762
0.2436 0.2271 0.2020 0.1844 0.1910 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13950908
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400011.38706628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26092456
PAW double counting = 62294.13541944 -60672.06826827
entropy T*S EENTRO = 0.00571328
eigenvalues EBANDS = -2412.53644629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77597010 eV
energy without entropy = -411.78168339 energy(sigma->0) = -411.77787453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16304
total energy-change (2. order) :-0.1308155E+01 (-0.3568174E-01)
number of electron 674.0000015 magnetization 5.7706485
augmentation part 199.9658029 magnetization 4.5208359
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.064904 electrons x Angstroem
Tr[quadrupol] -14408.842184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -1.563053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54139E+00 rms(broyden)= 0.54138E+00
rms(prec ) = 0.57353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
12.6400 2.1312 1.5326 1.5326 1.5299 1.5299 0.8888 0.8888 0.7406 0.7406
0.6929 0.6929 0.6971 0.4718 0.3646 0.3646 0.3869 0.1363 0.3033 0.3033
0.2468 0.2272 0.1844 0.2020 0.1911 0.1986 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08900615
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400032.19085846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09769935
PAW double counting = 62226.68014009 -60604.49880735
entropy T*S EENTRO = 0.00907221
eigenvalues EBANDS = -2386.94462144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08412506 eV
energy without entropy = -413.09319728 energy(sigma->0) = -413.08714913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15432
total energy-change (2. order) :-0.7356933E+00 (-0.1246059E-01)
number of electron 674.0000015 magnetization 5.7545265
augmentation part 199.9629220 magnetization 4.9562028
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.139969 electrons x Angstroem
Tr[quadrupol] -14410.289248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000573 eV
added-field ion interaction -2.953196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42318E+00 rms(broyden)= 0.42318E+00
rms(prec ) = 0.46242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
13.9233 2.0165 1.7363 1.7363 1.5357 1.5357 0.9637 0.9637 0.7395 0.7395
0.7017 0.7017 0.5657 0.5657 0.5227 0.3646 0.3646 0.3723 0.1363 0.3013
0.2716 0.2504 0.2271 0.2019 0.1844 0.1911 0.1725 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69841238
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400049.06730948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32924142
PAW double counting = 62188.04032399 -60566.03563162
entropy T*S EENTRO = 0.00280216
eigenvalues EBANDS = -2368.46190156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81981832 eV
energy without entropy = -413.82262048 energy(sigma->0) = -413.82075238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14284
total energy-change (2. order) :-0.5945532E+00 (-0.6929565E-02)
number of electron 674.0000015 magnetization 3.1586744
augmentation part 199.9325875 magnetization 2.3275837
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.183358 electrons x Angstroem
Tr[quadrupol] -14410.997974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction -3.868664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34270E+00 rms(broyden)= 0.34270E+00
rms(prec ) = 0.39074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
17.4544 1.9608 1.8533 1.8533 1.6085 1.6085 1.1252 1.1252 0.7403 0.7403
0.7173 0.7173 0.6155 0.6155 0.5711 0.3646 0.3646 0.3735 0.3369 0.1363
0.2939 0.2717 0.2466 0.2271 0.2019 0.1844 0.1910 0.1720 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78253396
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400057.50583831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68338106
PAW double counting = 62201.83490281 -60580.15485338
entropy T*S EENTRO = 0.00606248
eigenvalues EBANDS = -2358.73480448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41437149 eV
energy without entropy = -414.42043398 energy(sigma->0) = -414.41639232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) :-0.6139943E+00 (-0.6459619E-02)
number of electron 674.0000015 magnetization 0.9801127
augmentation part 199.9704221 magnetization 0.6527524
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.278009 electrons x Angstroem
Tr[quadrupol] -14412.034099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002261 eV
added-field ion interaction -5.865703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33123E+00 rms(broyden)= 0.33123E+00
rms(prec ) = 0.38836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
20.5774 1.9091 1.9091 1.8919 1.6570 1.6570 1.2708 1.2708 0.7425 0.7425
0.7374 0.7374 0.6594 0.6594 0.6257 0.3646 0.3646 0.4530 0.3840 0.1363
0.2979 0.2979 0.2583 0.2495 0.2271 0.2019 0.1844 0.1910 0.1721 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78421740
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400056.66234773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85508220
PAW double counting = 62189.97496416 -60568.66127190
entropy T*S EENTRO = 0.00566820
eigenvalues EBANDS = -2356.99892250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02836579 eV
energy without entropy = -415.03403400 energy(sigma->0) = -415.03025520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13790
total energy-change (2. order) :-0.4023271E+00 (-0.5425917E-02)
number of electron 674.0000015 magnetization 0.5948943
augmentation part 200.0207721 magnetization 0.7442322
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.318292 electrons x Angstroem
Tr[quadrupol] -14412.457417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002964 eV
added-field ion interaction -6.715628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33680E+00 rms(broyden)= 0.33680E+00
rms(prec ) = 0.40287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
21.4660 2.1191 2.1191 1.6666 1.6666 1.6782 1.3378 1.3378 0.7424 0.7424
0.7139 0.7139 0.7161 0.7161 0.6481 0.4764 0.3646 0.3646 0.3828 0.1363
0.3082 0.2994 0.2674 0.2485 0.2273 0.2020 0.2180 0.1844 0.1910 0.1720
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93358964
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400046.80813533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23137271
PAW double counting = 62185.77062780 -60564.76034590
entropy T*S EENTRO = 0.00651458
eigenvalues EBANDS = -2365.47856079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43069291 eV
energy without entropy = -415.43720749 energy(sigma->0) = -415.43286444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.3004136E+00 (-0.1693020E-02)
number of electron 674.0000015 magnetization 0.9753884
augmentation part 200.0372575 magnetization 1.1974821
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.305035 electrons x Angstroem
Tr[quadrupol] -14412.254697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002722 eV
added-field ion interaction -6.435910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28815E+00 rms(broyden)= 0.28815E+00
rms(prec ) = 0.35020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
21.6166 2.3190 2.3190 1.6522 1.6522 1.5646 1.4116 1.4116 0.7415 0.7415
0.7698 0.7698 0.6893 0.6893 0.6523 0.3646 0.3646 0.4412 0.4412 0.3763
0.1363 0.3069 0.2957 0.2601 0.2497 0.2271 0.2019 0.1910 0.1844 0.1675
0.1727 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21354985
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400035.85027992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80458624
PAW double counting = 62199.53005558 -60578.71482980
entropy T*S EENTRO = 0.00572918
eigenvalues EBANDS = -2376.39416203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73110652 eV
energy without entropy = -415.73683570 energy(sigma->0) = -415.73301624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.3049218E+00 (-0.1310687E-02)
number of electron 674.0000015 magnetization 1.2354246
augmentation part 200.0423140 magnetization 1.3546171
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.262592 electrons x Angstroem
Tr[quadrupol] -14411.633042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002017 eV
added-field ion interaction -5.540407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22633E+00 rms(broyden)= 0.22633E+00
rms(prec ) = 0.27451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
22.1451 2.5286 2.5286 1.6290 1.6290 1.4831 1.4831 1.4412 0.8798 0.8798
0.7400 0.7400 0.6940 0.6940 0.5930 0.5569 0.5569 0.3646 0.3646 0.3763
0.3566 0.1363 0.3008 0.2855 0.2575 0.2494 0.2271 0.2019 0.1844 0.1910
0.1720 0.1698 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10975723
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -400020.06027500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39671865
PAW double counting = 62221.57413308 -60600.92765486
entropy T*S EENTRO = 0.00497176
eigenvalues EBANDS = -2392.80792358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03602835 eV
energy without entropy = -416.04100011 energy(sigma->0) = -416.03768560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) :-0.2075870E+00 (-0.1072221E-02)
number of electron 674.0000015 magnetization 1.2541296
augmentation part 200.0585405 magnetization 1.2914470
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.211690 electrons x Angstroem
Tr[quadrupol] -14410.615363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001311 eV
added-field ion interaction -10.150843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18489E+00 rms(broyden)= 0.18489E+00
rms(prec ) = 0.22147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
22.5202 2.5534 2.5534 1.6306 1.6306 1.4916 1.4916 1.4389 0.9605 0.9605
0.7400 0.7400 0.6929 0.6929 0.5809 0.5809 0.5802 0.3646 0.3646 0.3859
0.3859 0.1363 0.3058 0.2907 0.2907 0.2578 0.2473 0.2271 0.2019 0.1844
0.1910 0.1719 0.1698 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50002788
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399999.42425988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08730000
PAW double counting = 62237.18804690 -60616.65192077
entropy T*S EENTRO = 0.00390120
eigenvalues EBANDS = -2408.62095502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24361532 eV
energy without entropy = -416.24751652 energy(sigma->0) = -416.24491572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.8788067E-01 (-0.5584200E-03)
number of electron 674.0000015 magnetization 1.2580900
augmentation part 200.0777153 magnetization 1.2707229
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.168844 electrons x Angstroem
Tr[quadrupol] -14410.130912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction -6.081239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16538E+00 rms(broyden)= 0.16538E+00
rms(prec ) = 0.19973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
22.7413 2.5217 2.5217 1.6371 1.6371 1.6151 1.4719 1.4719 1.0737 1.0737
0.7414 0.7414 0.7189 0.7189 0.6593 0.6593 0.5748 0.4894 0.3646 0.3646
0.3782 0.3782 0.1363 0.2971 0.2971 0.2611 0.2271 0.2462 0.2415 0.2019
0.1844 0.1910 0.1719 0.1697 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57010857
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399982.43199693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92287486
PAW double counting = 62239.07786939 -60618.56491194
entropy T*S EENTRO = 0.00346131
eigenvalues EBANDS = -2429.58314562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33149598 eV
energy without entropy = -416.33495729 energy(sigma->0) = -416.33264975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.5693337E-01 (-0.4738286E-03)
number of electron 674.0000015 magnetization 1.3254865
augmentation part 200.0953907 magnetization 1.3151942
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.119170 electrons x Angstroem
Tr[quadrupol] -14409.360467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -6.069946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15657E+00 rms(broyden)= 0.15657E+00
rms(prec ) = 0.19116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
22.7918 2.5144 2.5144 1.9597 1.6442 1.6442 1.5034 1.5034 1.0949 1.0949
0.7417 0.7417 0.7167 0.7167 0.7240 0.7240 0.5447 0.5447 0.3646 0.3646
0.3938 0.3938 0.1363 0.3015 0.3015 0.2804 0.2519 0.2519 0.2271 0.2019
0.1844 0.1910 0.1950 0.1720 0.1696 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58182064
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399964.61529862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79911693
PAW double counting = 62237.14580780 -60616.61442827
entropy T*S EENTRO = 0.00311397
eigenvalues EBANDS = -2447.36280618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38842936 eV
energy without entropy = -416.39154332 energy(sigma->0) = -416.38946734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.4890256E-01 (-0.5722329E-03)
number of electron 674.0000015 magnetization 1.3673276
augmentation part 200.1126944 magnetization 1.3105614
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.057343 electrons x Angstroem
Tr[quadrupol] -14408.493191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -3.262948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13310E+00 rms(broyden)= 0.13310E+00
rms(prec ) = 0.16276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
22.7589 2.5980 2.5980 2.2448 1.6482 1.6482 1.6120 1.6120 1.0340 1.0340
0.7414 0.7414 0.8588 0.8588 0.6898 0.6898 0.5714 0.5714 0.5318 0.3646
0.3646 0.3786 0.3617 0.3028 0.2927 0.1363 0.2572 0.2572 0.2446 0.2271
0.2019 0.1910 0.1844 0.1645 0.1719 0.1706 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38913799
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399941.76687964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67211971
PAW double counting = 62237.98368205 -60617.43523399
entropy T*S EENTRO = 0.00325201
eigenvalues EBANDS = -2472.95765442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43733192 eV
energy without entropy = -416.44058393 energy(sigma->0) = -416.43841592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.7148295E-01 (-0.5816911E-03)
number of electron 674.0000015 magnetization 1.2571885
augmentation part 200.1276356 magnetization 1.1527753
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.006427 electrons x Angstroem
Tr[quadrupol] -14407.482471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.346533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10010E+00 rms(broyden)= 0.10010E+00
rms(prec ) = 0.11700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
22.8120 3.5072 2.1801 2.1801 1.8464 1.8464 1.6483 1.6483 1.1121 1.1121
0.9234 0.9234 0.7411 0.7411 0.6908 0.6908 0.6259 0.6259 0.5457 0.3646
0.3646 0.3897 0.3897 0.3363 0.1363 0.3014 0.2909 0.2626 0.2271 0.2459
0.2459 0.2019 0.1844 0.1910 0.1719 0.1699 0.1665 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99871384
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399916.15103870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52111841
PAW double counting = 62244.14784248 -60623.60877498
entropy T*S EENTRO = 0.00281934
eigenvalues EBANDS = -2502.09373964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50881487 eV
energy without entropy = -416.51163421 energy(sigma->0) = -416.50975465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12778
total energy-change (2. order) :-0.1494473E+00 (-0.1320307E-02)
number of electron 674.0000015 magnetization 0.9910835
augmentation part 200.1546862 magnetization 0.8516174
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.120641 electrons x Angstroem
Tr[quadrupol] -14405.669324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 5.784920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61870E-01 rms(broyden)= 0.61865E-01
rms(prec ) = 0.64267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
22.9768 4.1324 2.2993 2.2993 1.6498 1.6498 1.7218 1.7218 1.2759 1.2759
0.9991 0.9991 0.7412 0.7412 0.6954 0.6954 0.6462 0.6462 0.5457 0.5399
0.3646 0.3646 0.3812 0.3812 0.1363 0.3280 0.3036 0.2888 0.2602 0.2271
0.2494 0.2433 0.2019 0.1844 0.1910 0.1719 0.1699 0.1665 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43667571
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399871.01742845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24145652
PAW double counting = 62257.72517241 -60637.27048075
entropy T*S EENTRO = 0.00261183
eigenvalues EBANDS = -2552.45051384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65826221 eV
energy without entropy = -416.66087403 energy(sigma->0) = -416.65913282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12187
total energy-change (2. order) :-0.9741596E-01 (-0.8621983E-03)
number of electron 674.0000015 magnetization 0.8594898
augmentation part 200.1826965 magnetization 0.7422648
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.213214 electrons x Angstroem
Tr[quadrupol] -14404.208705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction 8.951640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60762E-01 rms(broyden)= 0.60759E-01
rms(prec ) = 0.63410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
22.9928 4.4705 2.5044 2.5044 2.2680 1.6529 1.6529 1.4256 1.4256 1.2939
0.9892 0.9892 0.7412 0.7412 0.7026 0.7026 0.6947 0.6947 0.5796 0.5384
0.3646 0.3646 0.4791 0.3770 0.3743 0.1363 0.3162 0.3020 0.2893 0.2607
0.2271 0.2482 0.2434 0.2019 0.1844 0.1910 0.1719 0.1699 0.1665 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.60249228
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399835.86825249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05449083
PAW double counting = 62259.33777260 -60638.94778123
entropy T*S EENTRO = 0.00268542
eigenvalues EBANDS = -2590.61132995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75567816 eV
energy without entropy = -416.75836358 energy(sigma->0) = -416.75657330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.4554930E-01 (-0.5397975E-03)
number of electron 674.0000015 magnetization 0.7316235
augmentation part 200.1936537 magnetization 0.6253557
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.270210 electrons x Angstroem
Tr[quadrupol] -14403.231643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002136 eV
added-field ion interaction 10.538355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61563E-01 rms(broyden)= 0.61561E-01
rms(prec ) = 0.66571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
23.0163 5.3998 2.8380 2.4169 2.4169 1.6508 1.6508 1.5055 1.5055 1.2467
0.9547 0.9547 0.7412 0.7412 0.8448 0.6924 0.6924 0.6584 0.6584 0.6251
0.5698 0.3646 0.3646 0.4011 0.3858 0.3439 0.1363 0.3128 0.3009 0.2877
0.2610 0.2271 0.2480 0.2434 0.2019 0.1910 0.1844 0.1719 0.1699 0.1665
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.18840131
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399814.87169015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97887373
PAW double counting = 62266.30520647 -60645.99244163
entropy T*S EENTRO = 0.00250519
eigenvalues EBANDS = -2613.08632674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80122746 eV
energy without entropy = -416.80373265 energy(sigma->0) = -416.80206253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11959
total energy-change (2. order) :-0.1047076E+00 (-0.7147669E-03)
number of electron 674.0000015 magnetization 0.3384305
augmentation part 200.1962924 magnetization 0.2403806
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.318803 electrons x Angstroem
Tr[quadrupol] -14402.168263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002973 eV
added-field ion interaction 11.482336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51330E-01 rms(broyden)= 0.51329E-01
rms(prec ) = 0.53843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
23.4483 6.9136 2.7977 2.4591 2.4591 1.6463 1.6463 1.5479 1.5479 1.1683
1.1683 1.0157 1.0157 0.7412 0.7412 0.6944 0.6944 0.6827 0.6827 0.5921
0.5921 0.5090 0.3646 0.3646 0.3825 0.3732 0.3354 0.1363 0.2984 0.2947
0.2885 0.2603 0.2271 0.2483 0.2432 0.2019 0.1844 0.1910 0.1719 0.1699
0.1665 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.13154440
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399793.84539562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85381894
PAW double counting = 62283.09676283 -60662.87887550
entropy T*S EENTRO = 0.00213526
eigenvalues EBANDS = -2634.94016971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90593504 eV
energy without entropy = -416.90807029 energy(sigma->0) = -416.90664679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.9487539E-01 (-0.5327946E-03)
number of electron 674.0000015 magnetization 0.0434841
augmentation part 200.1990426 magnetization 0.0135469
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.335427 electrons x Angstroem
Tr[quadrupol] -14401.535853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003291 eV
added-field ion interaction 12.081057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39380E-01 rms(broyden)= 0.39379E-01
rms(prec ) = 0.42727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.7275 7.7858 2.6793 2.4417 2.4417 1.6453 1.6453 1.5831 1.5831 1.2309
1.2309 1.0491 1.0491 0.7412 0.7412 0.6947 0.6947 0.7110 0.7110 0.5935
0.5935 0.5404 0.3646 0.3646 0.3887 0.3710 0.3710 0.1363 0.3051 0.3051
0.2921 0.2694 0.2613 0.2271 0.2477 0.2436 0.2019 0.1844 0.1910 0.1719
0.1699 0.1665 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.72994720
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399780.64379573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73920981
PAW double counting = 62290.76326698 -60670.57900113
entropy T*S EENTRO = 0.00196155
eigenvalues EBANDS = -2648.68664348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00081042 eV
energy without entropy = -417.00277197 energy(sigma->0) = -417.00146427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.5067449E-01 (-0.2960294E-03)
number of electron 674.0000015 magnetization 0.0269862
augmentation part 200.1993044 magnetization 0.0510399
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.335486 electrons x Angstroem
Tr[quadrupol] -14401.227317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction 12.083198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32458E-01 rms(broyden)= 0.32458E-01
rms(prec ) = 0.36599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
23.6966 8.1776 2.7415 2.3511 2.3511 1.6449 1.6449 1.7054 1.7054 1.2965
1.2965 1.0317 1.0317 0.7412 0.7412 0.7898 0.7898 0.6934 0.6934 0.6129
0.6129 0.5539 0.5539 0.3646 0.3646 0.3891 0.3814 0.3389 0.1363 0.3115
0.3021 0.2877 0.2271 0.2623 0.2564 0.2480 0.2435 0.2019 0.1910 0.1844
0.1719 0.1699 0.1665 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.73208735
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399774.63583993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68084974
PAW double counting = 62292.24362680 -60672.05263041
entropy T*S EENTRO = 0.00199563
eigenvalues EBANDS = -2654.69581848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05148492 eV
energy without entropy = -417.05348054 energy(sigma->0) = -417.05215013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.4424994E-01 (-0.1849672E-03)
number of electron 674.0000015 magnetization -0.0023019
augmentation part 200.1907635 magnetization 0.0239774
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.322950 electrons x Angstroem
Tr[quadrupol] -14401.210340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003051 eV
added-field ion interaction 11.631675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27908E-01 rms(broyden)= 0.27907E-01
rms(prec ) = 0.31517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
23.7720 6.8476 2.9449 2.0552 2.0552 1.6394 1.6394 1.8551 1.2011 1.2011
0.8652 0.8652 0.6608 0.6608 0.7513 0.7513 0.6435 0.4707 0.4707 0.5339
0.4016 0.4016 0.3754 0.3707 0.3397 0.1542 0.1642 0.1665 0.1719 0.1697
0.1877 0.1905 0.3007 0.3007 0.2867 0.2242 0.2616 0.2435 0.2529 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28080530
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399776.23557834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65316212
PAW double counting = 62293.75006381 -60673.53973330
entropy T*S EENTRO = 0.00195780
eigenvalues EBANDS = -2652.68065661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09573485 eV
energy without entropy = -417.09769266 energy(sigma->0) = -417.09638745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11896
total energy-change (2. order) :-0.1532129E-01 (-0.2707873E-03)
number of electron 674.0000015 magnetization 0.0960890
augmentation part 200.1753238 magnetization 0.1335534
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.278161 electrons x Angstroem
Tr[quadrupol] -14401.720253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002264 eV
added-field ion interaction 10.018539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16308E-01 rms(broyden)= 0.16305E-01
rms(prec ) = 0.18333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
23.5993 7.7566 2.9617 2.2414 2.2414 1.6464 1.6464 1.4780 1.4780 0.9782
0.9782 0.8830 0.8830 0.6749 0.6749 0.6638 0.6638 0.5603 0.5603 0.5330
0.4506 0.3827 0.3827 0.3824 0.1414 0.3433 0.3295 0.1642 0.1665 0.1719
0.1697 0.1873 0.1907 0.3005 0.2980 0.2835 0.2238 0.2616 0.2435 0.2502
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.66845744
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399790.56471327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68862285
PAW double counting = 62283.91439542 -60663.60430170
entropy T*S EENTRO = 0.00229465
eigenvalues EBANDS = -2636.89005591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11105614 eV
energy without entropy = -417.11335079 energy(sigma->0) = -417.11182103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.3116779E-01 (-0.1085978E-03)
number of electron 674.0000015 magnetization 0.0571885
augmentation part 200.1690730 magnetization 0.0661835
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.274327 electrons x Angstroem
Tr[quadrupol] -14402.154183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002202 eV
added-field ion interaction 19.702285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11834E-01
rms(prec ) = 0.13023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
23.6620 8.4212 2.9354 2.2802 2.2802 1.6507 1.6507 1.5204 1.5204 0.9742
0.9742 0.8262 0.8262 0.8488 0.6693 0.6693 0.7054 0.7054 0.6502 0.5295
0.4518 0.4518 0.3864 0.3864 0.1335 0.3683 0.3446 0.1642 0.1665 0.1697
0.1719 0.1907 0.1873 0.3150 0.2989 0.2908 0.2827 0.2238 0.2613 0.2437
0.2505 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.35226535
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399791.09817201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66906884
PAW double counting = 62283.24183682 -60662.89649924
entropy T*S EENTRO = 0.00227833
eigenvalues EBANDS = -2646.08724641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14222394 eV
energy without entropy = -417.14450227 energy(sigma->0) = -417.14298338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2447073E-01 (-0.6102586E-04)
number of electron 674.0000015 magnetization 0.0295708
augmentation part 200.1678498 magnetization 0.0396980
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.262178 electrons x Angstroem
Tr[quadrupol] -14402.352820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002011 eV
added-field ion interaction 23.523141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11931E-01 rms(broyden)= 0.11930E-01
rms(prec ) = 0.15407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
23.6473 9.5854 2.9343 2.4144 2.4144 1.6542 1.6542 1.5797 1.5797 1.5747
0.9202 0.9202 0.8852 0.8852 0.6679 0.6679 0.5335 0.5335 0.6042 0.6042
0.5926 0.5476 0.3915 0.3915 0.1332 0.3684 0.3395 0.3395 0.1642 0.1665
0.1697 0.1719 0.1872 0.1907 0.3009 0.3009 0.2238 0.2808 0.2808 0.2613
0.2501 0.2438 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.17331204
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399791.12828129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64296548
PAW double counting = 62281.68372138 -60661.32466237
entropy T*S EENTRO = 0.00235175
eigenvalues EBANDS = -2649.89034604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16669466 eV
energy without entropy = -417.16904642 energy(sigma->0) = -417.16747858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.4766231E-01 (-0.9175009E-04)
number of electron 674.0000015 magnetization 0.0688583
augmentation part 200.1694231 magnetization 0.0751055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.249694 electrons x Angstroem
Tr[quadrupol] -14402.028255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001824 eV
added-field ion interaction 17.188104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17608E-01 rms(broyden)= 0.17607E-01
rms(prec ) = 0.25211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
23.4860 10.5662 3.0046 2.5414 2.5414 1.6710 1.6710 1.6975 1.5896 1.5896
0.9656 0.9656 0.8709 0.8709 0.6653 0.6653 0.6345 0.6345 0.6449 0.6449
0.5200 0.4618 0.4618 0.1299 0.3891 0.3688 0.3567 0.3567 0.1642 0.1665
0.1697 0.1719 0.1907 0.1869 0.3227 0.3061 0.2973 0.2863 0.2239 0.2608
0.2640 0.2498 0.2439 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.83846206
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399790.55300711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59247032
PAW double counting = 62278.57483503 -60658.20690761
entropy T*S EENTRO = 0.00239752
eigenvalues EBANDS = -2644.13685157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21435698 eV
energy without entropy = -417.21675450 energy(sigma->0) = -417.21515615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.3088198E-01 (-0.3724650E-04)
number of electron 674.0000015 magnetization 0.0091639
augmentation part 200.1701066 magnetization 0.0021145
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.244878 electrons x Angstroem
Tr[quadrupol] -14401.970807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction 16.125954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13762E-01 rms(broyden)= 0.13762E-01
rms(prec ) = 0.19709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
19.6522 7.0754 2.2583 2.2583 1.4654 1.4654 1.9080 1.6219 1.2200 1.2200
0.8573 0.8573 0.7562 0.7562 0.7604 0.6484 0.6484 0.6115 0.5554 0.4646
0.3775 0.3644 0.3470 0.3208 0.1643 0.1724 0.1666 0.1690 0.1909 0.2999
0.2782 0.2782 0.2908 0.2205 0.2205 0.2625 0.2301 0.2484 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.77638209
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399790.59055435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56362731
PAW double counting = 62277.36270636 -60656.99558136
entropy T*S EENTRO = 0.00240300
eigenvalues EBANDS = -2643.03846638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24523896 eV
energy without entropy = -417.24764196 energy(sigma->0) = -417.24603996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.6912123E-02 (-0.1249247E-04)
number of electron 674.0000015 magnetization 0.0154386
augmentation part 200.1722079 magnetization 0.0232708
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.245487 electrons x Angstroem
Tr[quadrupol] -14401.948286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001763 eV
added-field ion interaction 13.968747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55424E-02 rms(broyden)= 0.55409E-02
rms(prec ) = 0.58843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
19.6055 7.9694 2.3561 2.3561 2.0632 2.0632 1.4572 1.4572 1.3138 1.3138
0.8584 0.8584 0.8252 0.7578 0.7578 0.6268 0.6268 0.5999 0.5999 0.5393
0.3877 0.3642 0.3529 0.3268 0.3268 0.1594 0.1594 0.1647 0.1709 0.1668
0.1906 0.1906 0.3204 0.2989 0.2829 0.2902 0.2611 0.2560 0.2434 0.2455
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.61916586
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399791.53526732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56600570
PAW double counting = 62277.00949068 -60656.65300758
entropy T*S EENTRO = 0.00240970
eigenvalues EBANDS = -2639.92136825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23832684 eV
energy without entropy = -417.24073654 energy(sigma->0) = -417.23913007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.2324820E-01 (-0.2329482E-04)
number of electron 674.0000015 magnetization -0.0196636
augmentation part 200.1721260 magnetization -0.0157046
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.236110 electrons x Angstroem
Tr[quadrupol] -14402.044053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction 14.844098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44255E-02 rms(broyden)= 0.44253E-02
rms(prec ) = 0.47937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
19.5959 8.6943 2.5255 2.5255 2.1655 2.0666 1.4559 1.4559 1.3236 1.3236
0.9124 0.9124 0.8691 0.7831 0.7831 0.6424 0.6424 0.5963 0.5963 0.5200
0.5200 0.3765 0.3649 0.3601 0.3409 0.1531 0.1628 0.1647 0.1710 0.1669
0.1915 0.1915 0.3083 0.3083 0.2978 0.2908 0.2675 0.2610 0.2610 0.2431
0.2460 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49464895
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399792.69418204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54636997
PAW double counting = 62277.01416826 -60656.66239151
entropy T*S EENTRO = 0.00242355
eigenvalues EBANDS = -2639.63685658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26157504 eV
energy without entropy = -417.26399858 energy(sigma->0) = -417.26238289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9190
total energy-change (2. order) :-0.5712191E-02 (-0.8906699E-05)
number of electron 674.0000015 magnetization -0.0316733
augmentation part 200.1725883 magnetization -0.0223475
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.230476 electrons x Angstroem
Tr[quadrupol] -14402.166627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001554 eV
added-field ion interaction 16.552866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30944E-02 rms(broyden)= 0.30942E-02
rms(prec ) = 0.36239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
19.5828 9.5386 2.9792 2.3617 2.3617 1.4644 1.4644 1.9173 1.3131 1.3131
0.9634 0.9634 0.9565 0.8121 0.8121 0.6708 0.6708 0.6263 0.6263 0.5707
0.5707 0.3862 0.3710 0.3609 0.1595 0.1595 0.1646 0.1710 0.1668 0.1912
0.1912 0.3397 0.3248 0.3044 0.3044 0.2967 0.2906 0.2612 0.2612 0.2624
0.2430 0.2459 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.20349361
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399793.31904865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54133116
PAW double counting = 62277.48654694 -60657.13620066
entropy T*S EENTRO = 0.00244404
eigenvalues EBANDS = -2640.72009805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26728723 eV
energy without entropy = -417.26973127 energy(sigma->0) = -417.26810191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8515
total energy-change (2. order) :-0.2159998E-02 (-0.6261300E-05)
number of electron 674.0000015 magnetization -0.0160693
augmentation part 200.1722719 magnetization -0.0057400
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.225597 electrons x Angstroem
Tr[quadrupol] -14402.260254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction 17.548649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23180E-02 rms(broyden)= 0.23178E-02
rms(prec ) = 0.25736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
19.5853 10.1071 3.1213 2.3782 2.3782 1.4404 1.4404 1.8734 1.4452 1.4452
1.1401 1.1401 0.8157 0.8157 0.6948 0.6948 0.7439 0.6827 0.6827 0.5479
0.5479 0.5155 0.3884 0.3626 0.3587 0.1533 0.1623 0.1648 0.1711 0.1668
0.1907 0.1907 0.3379 0.3075 0.3075 0.3095 0.2977 0.2905 0.2620 0.2598
0.2598 0.2430 0.2457 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.19934234
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399794.19161557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54175298
PAW double counting = 62278.01053971 -60657.65901336
entropy T*S EENTRO = 0.00244252
eigenvalues EBANDS = -2640.84714022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26944723 eV
energy without entropy = -417.27188974 energy(sigma->0) = -417.27026140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7286
total energy-change (2. order) :-0.6204422E-03 (-0.2116893E-05)
number of electron 674.0000015 magnetization -0.0028555
augmentation part 200.1719714 magnetization 0.0035598
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.223185 electrons x Angstroem
Tr[quadrupol] -14402.349626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction 18.692794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15613E-02 rms(broyden)= 0.15611E-02
rms(prec ) = 0.17269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
11.9686 8.9998 3.0202 2.4790 2.0806 1.6915 1.6915 1.2626 1.2626 1.2138
0.9212 0.6971 0.6971 0.7446 0.7446 0.7268 0.6767 0.5558 0.5558 0.1040
0.4073 0.4073 0.3748 0.3701 0.1913 0.1641 0.1708 0.1663 0.1684 0.3414
0.3275 0.3066 0.2933 0.2904 0.2713 0.2613 0.2428 0.2450 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.34351916
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399794.88250202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54346067
PAW double counting = 62278.18848904 -60657.83566737
entropy T*S EENTRO = 0.00244016
eigenvalues EBANDS = -2641.30405169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27006767 eV
energy without entropy = -417.27250783 energy(sigma->0) = -417.27088106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6847
total energy-change (2. order) :-0.3584925E-03 (-0.1387551E-05)
number of electron 674.0000015 magnetization -0.0045836
augmentation part 200.1715772 magnetization -0.0015889
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.220645 electrons x Angstroem
Tr[quadrupol] -14402.374402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001424 eV
added-field ion interaction 18.480112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11142E-02 rms(broyden)= 0.11139E-02
rms(prec ) = 0.13019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
12.2866 9.0084 3.2260 2.4674 2.1529 1.8363 1.2430 1.2430 1.6082 1.1646
1.1646 0.7005 0.7005 0.7736 0.7736 0.7426 0.7177 0.5516 0.5516 0.1039
0.4077 0.4077 0.4057 0.3674 0.3674 0.1915 0.1641 0.1708 0.1664 0.1685
0.3398 0.3234 0.3045 0.2927 0.2868 0.2664 0.2613 0.2427 0.2450 0.2496
0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.13087003
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399795.64039401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54547071
PAW double counting = 62278.35141434 -60657.99693295
entropy T*S EENTRO = 0.00244316
eigenvalues EBANDS = -2640.33754181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27042616 eV
energy without entropy = -417.27286933 energy(sigma->0) = -417.27124055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6238
total energy-change (2. order) :-0.4660381E-03 (-0.6820095E-06)
number of electron 674.0000015 magnetization -0.0026273
augmentation part 200.1716888 magnetization 0.0002082
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.219245 electrons x Angstroem
Tr[quadrupol] -14402.386537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction 18.362794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68600E-03 rms(broyden)= 0.68559E-03
rms(prec ) = 0.76078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
12.2934 9.1468 3.4027 2.4890 2.1133 2.1133 1.2361 1.2361 1.6478 1.2376
1.2376 0.7083 0.7083 0.7685 0.7685 0.7302 0.7302 0.6069 0.5887 0.5447
0.1081 0.4084 0.4084 0.3731 0.3679 0.1910 0.1641 0.1705 0.1663 0.1685
0.3396 0.3297 0.3069 0.2965 0.2921 0.2798 0.2617 0.2519 0.2501 0.2501
0.2425 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.01357001
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399795.96267381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54522535
PAW double counting = 62278.31485361 -60657.96032493
entropy T*S EENTRO = 0.00243333
eigenvalues EBANDS = -2639.89822013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27089220 eV
energy without entropy = -417.27332553 energy(sigma->0) = -417.27170331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) :-0.2966091E-03 (-0.3779125E-06)
number of electron 674.0000015 magnetization -0.0019182
augmentation part 200.1716547 magnetization 0.0001087
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.218311 electrons x Angstroem
Tr[quadrupol] -14402.360871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction 17.633217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47614E-03 rms(broyden)= 0.47560E-03
rms(prec ) = 0.53182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
12.2964 9.2284 3.5912 2.5286 2.2251 2.2251 1.7881 1.2344 1.2344 1.2525
1.2525 0.8488 0.8488 0.7090 0.7090 0.7552 0.7552 0.6929 0.5510 0.5510
0.1132 0.4153 0.4153 0.4094 0.3722 0.3644 0.1909 0.1643 0.1705 0.1663
0.1679 0.3375 0.3227 0.3059 0.2906 0.2960 0.2713 0.2614 0.2510 0.2418
0.2481 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.28400485
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.19961859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54540794
PAW double counting = 62278.30182626 -60657.94677740
entropy T*S EENTRO = 0.00243367
eigenvalues EBANDS = -2638.93270991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27118881 eV
energy without entropy = -417.27362247 energy(sigma->0) = -417.27200003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4341
total energy-change (2. order) :-0.2351288E-03 (-0.2830796E-06)
number of electron 674.0000015 magnetization -0.0032322
augmentation part 200.1716175 magnetization -0.0016091
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.217670 electrons x Angstroem
Tr[quadrupol] -14402.332023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction 16.931994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43536E-03 rms(broyden)= 0.43478E-03
rms(prec ) = 0.51348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
12.3110 9.1857 3.7495 2.5461 2.3023 2.3023 1.8027 1.2293 1.2293 1.2964
1.2964 1.0638 0.7071 0.7071 0.7983 0.7461 0.7461 0.6881 0.5973 0.5973
0.5302 0.1171 0.4069 0.4069 0.1909 0.1643 0.1705 0.1663 0.1677 0.3739
0.3621 0.3397 0.3397 0.3229 0.3054 0.2958 0.2911 0.2715 0.2613 0.2506
0.2417 0.2480 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.58278980
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.36954094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54564856
PAW double counting = 62278.30804328 -60657.95233021
entropy T*S EENTRO = 0.00243487
eigenvalues EBANDS = -2638.06271367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27142394 eV
energy without entropy = -417.27385881 energy(sigma->0) = -417.27223556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3779
total energy-change (2. order) :-0.1491635E-03 (-0.1492008E-06)
number of electron 674.0000015 magnetization 0.0003717
augmentation part 200.1716157 magnetization 0.0021063
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.217355 electrons x Angstroem
Tr[quadrupol] -14402.235903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001382 eV
added-field ion interaction 14.962019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44725E-03 rms(broyden)= 0.44670E-03
rms(prec ) = 0.50289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
10.7407 3.3799 3.3481 2.3080 2.3080 1.2503 1.2503 1.6665 1.3177 1.1233
1.1233 0.8783 0.8783 0.8432 0.7057 0.6579 0.6579 0.5896 0.0700 0.5028
0.5028 0.4635 0.4173 0.1725 0.1640 0.1664 0.1680 0.3689 0.3437 0.3437
0.3271 0.3047 0.2959 0.2938 0.2717 0.2604 0.2508 0.2406 0.2443 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.61281906
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.48459966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54566921
PAW double counting = 62278.30225130 -60657.94645818
entropy T*S EENTRO = 0.00243556
eigenvalues EBANDS = -2635.97793476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27157310 eV
energy without entropy = -417.27400866 energy(sigma->0) = -417.27238495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) :-0.1160527E-03 (-0.1465380E-06)
number of electron 674.0000015 magnetization -0.0001052
augmentation part 200.1715492 magnetization 0.0006087
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216903 electrons x Angstroem
Tr[quadrupol] -14402.207080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction 14.283706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36033E-03 rms(broyden)= 0.35964E-03
rms(prec ) = 0.45646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
10.7626 3.9030 3.1904 2.4116 2.4116 1.7843 1.2659 1.2659 1.4479 1.1337
1.1337 0.9019 0.9019 0.9142 0.7395 0.0693 0.6406 0.6406 0.5959 0.5458
0.5458 0.5406 0.4176 0.1724 0.1640 0.1664 0.1680 0.3738 0.3604 0.3459
0.3317 0.3214 0.3038 0.2966 0.2900 0.2720 0.2603 0.2508 0.2401 0.2441
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.93451124
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.63980309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54592376
PAW double counting = 62278.29890995 -60657.94315294
entropy T*S EENTRO = 0.00243128
eigenvalues EBANDS = -2635.14475372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27168915 eV
energy without entropy = -417.27412043 energy(sigma->0) = -417.27249958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4006
total energy-change (2. order) :-0.1101072E-03 (-0.1364029E-06)
number of electron 674.0000015 magnetization -0.0015121
augmentation part 200.1715334 magnetization -0.0009029
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.216165 electrons x Angstroem
Tr[quadrupol] -14402.342472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction 16.814981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49186E-03 rms(broyden)= 0.49136E-03
rms(prec ) = 0.68432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
10.7610 4.3356 3.0102 2.7587 2.4228 1.9109 1.2444 1.2444 1.5782 1.1353
1.1353 1.0311 0.8891 0.8891 0.7618 0.7047 0.6278 0.6278 0.0528 0.5558
0.5558 0.5353 0.4273 0.4273 0.1728 0.1640 0.1664 0.1680 0.3628 0.3628
0.3390 0.3301 0.3045 0.3045 0.2972 0.2913 0.2716 0.2604 0.2508 0.2400
0.2441 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.46579558
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.77570694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54601775
PAW double counting = 62278.28791365 -60657.93234163
entropy T*S EENTRO = 0.00243256
eigenvalues EBANDS = -2637.54015459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27179926 eV
energy without entropy = -417.27423182 energy(sigma->0) = -417.27261011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.6867408E-04 (-0.6528291E-07)
number of electron 674.0000015 magnetization -0.0018111
augmentation part 200.1715565 magnetization -0.0010419
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.215751 electrons x Angstroem
Tr[quadrupol] -14402.411128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 18.070166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35422E-03 rms(broyden)= 0.35353E-03
rms(prec ) = 0.48103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
10.7928 4.7004 3.0905 3.0905 2.3706 1.9625 1.2152 1.2152 1.5831 1.3183
1.1281 1.1281 0.8446 0.8446 0.7899 0.7218 0.6442 0.6442 0.0572 0.5782
0.5782 0.5253 0.5253 0.4202 0.1728 0.1640 0.1664 0.1680 0.3906 0.3681
0.3412 0.3412 0.3301 0.3113 0.2988 0.2988 0.2604 0.2731 0.2731 0.2507
0.2385 0.2437 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.72098610
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.87140323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54600943
PAW double counting = 62278.25386615 -60657.89852494
entropy T*S EENTRO = 0.00243146
eigenvalues EBANDS = -2638.69947729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27186793 eV
energy without entropy = -417.27429940 energy(sigma->0) = -417.27267842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3414483E-04 (-0.2243926E-07)
number of electron 674.0000015 magnetization -0.0013343
augmentation part 200.1715654 magnetization -0.0005804
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.215605 electrons x Angstroem
Tr[quadrupol] -14402.445200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 18.701269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21451E-03 rms(broyden)= 0.21336E-03
rms(prec ) = 0.24816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
10.9236 4.8502 3.1810 3.1810 2.3736 2.0075 1.2432 1.2432 1.6036 1.3316
1.1086 1.1086 0.9204 0.8588 0.8588 0.7211 0.6445 0.6445 0.0439 0.5909
0.5909 0.5696 0.5196 0.4188 0.4188 0.1722 0.1640 0.1663 0.1680 0.3752
0.3752 0.2091 0.3352 0.3320 0.3320 0.3019 0.2990 0.2934 0.2711 0.2605
0.2391 0.2436 0.2517 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.35209082
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.91513079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54606065
PAW double counting = 62278.23891590 -60657.88358840
entropy T*S EENTRO = 0.00243394
eigenvalues EBANDS = -2639.28692857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27190208 eV
energy without entropy = -417.27433602 energy(sigma->0) = -417.27271339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3197
total energy-change (2. order) :-0.3702680E-04 (-0.3809101E-07)
number of electron 674.0000015 magnetization 0.0003192
augmentation part 200.1715973 magnetization 0.0008975
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.216372 electrons x Angstroem
Tr[quadrupol] -14401.955339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 9.084211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71666E-03 rms(broyden)= 0.71627E-03
rms(prec ) = 0.10342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
9.4492 4.9814 3.4950 2.6865 2.1939 1.8543 1.8543 1.3553 1.2503 1.2503
1.0944 0.9095 0.0079 0.7137 0.7137 0.7258 0.6482 0.6259 0.5425 0.5425
0.5219 0.4174 0.1685 0.1666 0.1641 0.3912 0.1915 0.3567 0.3410 0.3410
0.3348 0.3186 0.2997 0.2887 0.2725 0.2725 0.2400 0.2514 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73502369
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.93430291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54608406
PAW double counting = 62278.22037606 -60657.86500708
entropy T*S EENTRO = 0.00243373
eigenvalues EBANDS = -2629.65079103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27193911 eV
energy without entropy = -417.27437284 energy(sigma->0) = -417.27275035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.8030169E-05 (-0.1980867E-07)
number of electron 674.0000015 magnetization 0.0003192
augmentation part 200.1715973 magnetization 0.0008975
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.216463 electrons x Angstroem
Tr[quadrupol] -14401.726972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction 4.567135 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21794645
Ewald energy TEWEN = 349968.72361106
-Hartree energ DENC = -399796.95034905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54611067
PAW double counting = 62278.20056124 -60657.84516379
entropy T*S EENTRO = 0.00243352
eigenvalues EBANDS = -2625.11773054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27194714 eV
energy without entropy = -417.27438066 energy(sigma->0) = -417.27275831
--------------------------------------------------------------------------------------------------------
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 -74.0042 2 -74.0029 3 -74.0050 4 -74.0007 5 -73.9994
6 -73.9833 7 -74.0012 8 -73.9991 9 -73.9845 10 -73.9996
11 -74.0015 12 -74.0006 13 -73.9840 14 -73.9986 15 -73.9990
16 -73.9834 17 -74.5081 18 -74.5008 19 -74.5086 20 -74.4924
21 -74.5064 22 -74.4933 23 -74.5021 24 -74.4722 25 -74.5072
26 -74.5099 27 -74.4943 28 -74.4790 29 -74.5221 30 -74.5167
31 -74.4748 32 -74.5177 33 -74.4750 34 -74.4664 35 -74.4878
36 -74.4782 37 -74.4757 38 -74.4812 39 -74.4818 40 -74.4756
41 -74.4761 42 -74.4853 43 -74.4824 44 -74.4813 45 -74.4796
46 -74.4852 47 -74.4817 48 -74.4733 49 -74.0206 50 -73.9515
51 -74.2894 52 -73.9591 53 -73.9541 54 -73.9738 55 -73.9484
56 -73.9890 57 -73.9527 58 -73.9539 59 -73.9695 60 -73.9833
61 -73.9830 62 -73.9672 63 -73.9901 64 -73.9825 65 -41.4871
66 -41.2591 67 -40.0331 68 -40.7935 69 -78.1450 70 -77.3244
71 -75.7655 72 -76.0300 73 -94.1680
E-fermi : -0.3132 XC(G=0): -5.1503 alpha+bet : -5.3770
Fermi energy: -0.3132188781
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1895 1.00000
2 -22.5500 1.00000
3 -21.6571 1.00000
4 -20.4819 1.00000
5 -10.3671 1.00000
6 -10.1350 1.00000
7 -9.9382 1.00000
8 -9.6707 1.00000
9 -8.5868 1.00000
10 -8.1089 1.00000
11 -8.1034 1.00000
12 -8.1020 1.00000
13 -8.0985 1.00000
14 -8.0921 1.00000
15 -8.0910 1.00000
16 -7.7739 1.00000
17 -7.4572 1.00000
18 -7.4071 1.00000
19 -7.1970 1.00000
20 -7.1682 1.00000
21 -7.1640 1.00000
22 -7.1102 1.00000
23 -7.0251 1.00000
24 -7.0225 1.00000
25 -7.0217 1.00000
26 -7.0166 1.00000
27 -7.0143 1.00000
28 -7.0126 1.00000
29 -7.0113 1.00000
30 -7.0093 1.00000
31 -6.8488 1.00000
32 -6.5633 1.00000
33 -6.5596 1.00000
34 -6.5531 1.00000
35 -6.2758 1.00000
36 -6.2678 1.00000
37 -6.2671 1.00000
38 -6.2601 1.00000
39 -6.2580 1.00000
40 -6.2557 1.00000
41 -6.2540 1.00000
42 -6.2508 1.00000
43 -6.2494 1.00000
44 -6.2487 1.00000
45 -6.2485 1.00000
46 -6.2465 1.00000
47 -6.2455 1.00000
48 -6.2436 1.00000
49 -6.2404 1.00000
50 -6.1867 1.00000
51 -6.1622 1.00000
52 -6.1600 1.00000
53 -6.1477 1.00000
54 -6.1127 1.00000
55 -6.1034 1.00000
56 -6.0983 1.00000
57 -6.0967 1.00000
58 -6.0926 1.00000
59 -6.0880 1.00000
60 -6.0368 1.00000
61 -5.9346 1.00000
62 -5.9015 1.00000
63 -5.8977 1.00000
64 -5.8965 1.00000
65 -5.8913 1.00000
66 -5.8828 1.00000
67 -5.8126 1.00000
68 -5.7777 1.00000
69 -5.7746 1.00000
70 -5.7707 1.00000
71 -5.7688 1.00000
72 -5.7674 1.00000
73 -5.7222 1.00000
74 -5.4327 1.00000
75 -5.4243 1.00000
76 -5.4223 1.00000
77 -5.4210 1.00000
78 -5.4195 1.00000
79 -5.4171 1.00000
80 -5.3628 1.00000
81 -5.3403 1.00000
82 -5.3353 1.00000
83 -5.2783 1.00000
84 -5.2705 1.00000
85 -5.2670 1.00000
86 -5.2668 1.00000
87 -5.2661 1.00000
88 -5.2469 1.00000
89 -5.2314 1.00000
90 -5.2305 1.00000
91 -5.2263 1.00000
92 -5.2233 1.00000
93 -5.2188 1.00000
94 -5.2159 1.00000
95 -4.9551 1.00000
96 -4.8372 1.00000
97 -4.8248 1.00000
98 -4.8221 1.00000
99 -4.8183 1.00000
100 -4.8127 1.00000
101 -4.7874 1.00000
102 -4.7674 1.00000
103 -4.7658 1.00000
104 -4.7600 1.00000
105 -4.7580 1.00000
106 -4.7555 1.00000
107 -4.7545 1.00000
108 -4.7530 1.00000
109 -4.7488 1.00000
110 -4.7485 1.00000
111 -4.7448 1.00000
112 -4.7407 1.00000
113 -4.7025 1.00000
114 -4.6189 1.00000
115 -4.6130 1.00000
116 -4.6093 1.00000
117 -4.6063 1.00000
118 -4.6047 1.00000
119 -4.5414 1.00000
120 -4.3599 1.00000
121 -4.3386 1.00000
122 -4.3294 1.00000
123 -4.3252 1.00000
124 -4.3203 1.00000
125 -4.3178 1.00000
126 -4.3142 1.00000
127 -4.3111 1.00000
128 -4.3079 1.00000
129 -4.2553 1.00000
130 -4.2261 1.00000
131 -4.2205 1.00000
132 -4.2070 1.00000
133 -4.1766 1.00000
134 -4.1708 1.00000
135 -4.1597 1.00000
136 -4.1580 1.00000
137 -4.1543 1.00000
138 -4.1532 1.00000
139 -4.1261 1.00000
140 -4.0197 1.00000
141 -4.0114 1.00000
142 -4.0070 1.00000
143 -4.0035 1.00000
144 -4.0009 1.00000
145 -3.9955 1.00000
146 -3.9923 1.00000
147 -3.9887 1.00000
148 -3.9707 1.00000
149 -3.8831 1.00000
150 -3.8811 1.00000
151 -3.7883 1.00000
152 -3.7846 1.00000
153 -3.7799 1.00000
154 -3.7782 1.00000
155 -3.7738 1.00000
156 -3.7569 1.00000
157 -3.7008 1.00000
158 -3.6936 1.00000
159 -3.6900 1.00000
160 -3.5484 1.00000
161 -3.5335 1.00000
162 -3.5328 1.00000
163 -3.5301 1.00000
164 -3.5276 1.00000
165 -3.5187 1.00000
166 -3.4575 1.00000
167 -3.4456 1.00000
168 -3.4392 1.00000
169 -3.4367 1.00000
170 -3.4260 1.00000
171 -3.4209 1.00000
172 -3.4168 1.00000
173 -3.4144 1.00000
174 -3.3711 1.00000
175 -3.3668 1.00000
176 -3.3555 1.00000
177 -3.3461 1.00000
178 -3.3413 1.00000
179 -3.3389 1.00000
180 -3.3381 1.00000
181 -3.3357 1.00000
182 -3.3334 1.00000
183 -3.3322 1.00000
184 -3.3297 1.00000
185 -3.3280 1.00000
186 -3.3252 1.00000
187 -3.3216 1.00000
188 -3.3209 1.00000
189 -3.3149 1.00000
190 -3.3135 1.00000
191 -3.3109 1.00000
192 -3.3091 1.00000
193 -3.2962 1.00000
194 -3.2153 1.00000
195 -3.1972 1.00000
196 -3.1958 1.00000
197 -3.1887 1.00000
198 -3.1838 1.00000
199 -3.1830 1.00000
200 -3.1737 1.00000
201 -3.1368 1.00000
202 -3.1357 1.00000
203 -3.1261 1.00000
204 -3.1189 1.00000
205 -3.1142 1.00000
206 -3.0885 1.00000
207 -3.0805 1.00000
208 -3.0394 1.00000
209 -3.0361 1.00000
210 -3.0330 1.00000
211 -3.0135 1.00000
212 -3.0110 1.00000
213 -3.0073 1.00000
214 -2.9908 1.00000
215 -2.9682 1.00000
216 -2.9170 1.00000
217 -2.7010 1.00000
218 -2.6347 1.00000
219 -2.6300 1.00000
220 -2.6288 1.00000
221 -2.6277 1.00000
222 -2.6250 1.00000
223 -2.6196 1.00000
224 -2.5552 1.00000
225 -2.5534 1.00000
226 -2.5509 1.00000
227 -2.5476 1.00000
228 -2.5471 1.00000
229 -2.5434 1.00000
230 -2.5257 1.00000
231 -2.5219 1.00000
232 -2.5170 1.00000
233 -2.4448 1.00000
234 -2.4355 1.00000
235 -2.4102 1.00000
236 -2.3685 1.00000
237 -2.3642 1.00000
238 -2.3580 1.00000
239 -2.3565 1.00000
240 -2.3542 1.00000
241 -2.3446 1.00000
242 -2.2746 1.00000
243 -2.2577 1.00000
244 -2.2535 1.00000
245 -2.2490 1.00000
246 -2.2467 1.00000
247 -2.1528 1.00000
248 -1.9921 1.00000
249 -1.9842 1.00000
250 -1.9811 1.00000
251 -1.9627 1.00000
252 -1.9619 1.00000
253 -1.9602 1.00000
254 -1.9126 1.00000
255 -1.8986 1.00000
256 -1.8928 1.00000
257 -1.8822 1.00000
258 -1.8702 1.00000
259 -1.8661 1.00000
260 -1.8644 1.00000
261 -1.8631 1.00000
262 -1.8336 1.00000
263 -1.8323 1.00000
264 -1.8300 1.00000
265 -1.8277 1.00000
266 -1.8264 1.00000
267 -1.8212 1.00000
268 -1.6974 1.00000
269 -1.6859 1.00000
270 -1.6771 1.00000
271 -1.6762 1.00000
272 -1.6622 1.00000
273 -1.6457 1.00000
274 -1.6436 1.00000
275 -1.6010 1.00000
276 -1.5898 1.00000
277 -1.5849 1.00000
278 -1.5813 1.00000
279 -1.5620 1.00000
280 -1.5425 1.00000
281 -1.5398 1.00000
282 -1.5315 1.00000
283 -1.5279 1.00000
284 -1.5260 1.00000
285 -1.5235 1.00000
286 -1.5185 1.00000
287 -1.4379 1.00000
288 -1.3948 1.00000
289 -1.3945 1.00000
290 -1.3813 1.00000
291 -1.3787 1.00000
292 -1.3749 1.00000
293 -1.3727 1.00000
294 -1.3451 1.00000
295 -1.2776 1.00000
296 -1.2733 1.00000
297 -1.2612 1.00000
298 -1.0862 1.00000
299 -1.0811 1.00000
300 -1.0550 1.00000
301 -0.8845 1.00000
302 -0.8756 1.00000
303 -0.8544 1.00000
304 -0.8484 1.00000
305 -0.8456 1.00000
306 -0.8422 1.00000
307 -0.8001 1.00000
308 -0.7979 1.00000
309 -0.7659 1.00000
310 -0.6605 1.00000
311 -0.6539 1.00000
312 -0.6503 1.00000
313 -0.6448 1.00000
314 -0.6421 1.00000
315 -0.5774 1.00000
316 -0.5490 1.00000
317 -0.5398 1.00000
318 -0.4765 1.00002
319 -0.4521 1.00031
320 -0.4499 1.00038
321 -0.4424 1.00079
322 -0.3455 0.93942
323 -0.3355 0.83880
324 -0.2909 0.16049
325 -0.2880 0.12718
326 -0.2739 0.01345
327 -0.2724 0.00586
328 -0.2709 -0.00103
329 -0.2686 -0.01011
330 -0.2683 -0.01112
331 -0.2650 -0.02106
332 -0.2624 -0.02672
333 -0.2617 -0.02794
334 -0.2604 -0.02999
335 -0.2420 -0.03082
336 -0.2245 -0.01547
337 -0.2217 -0.01327
338 -0.2191 -0.01147
339 -0.0722 -0.00000
340 -0.0685 -0.00000
341 -0.0558 -0.00000
342 -0.0479 -0.00000
343 -0.0457 -0.00000
344 -0.0425 -0.00000
345 -0.0389 -0.00000
346 -0.0386 -0.00000
347 -0.0206 -0.00000
348 -0.0191 -0.00000
349 -0.0149 -0.00000
350 -0.0111 -0.00000
351 -0.0088 -0.00000
352 -0.0060 -0.00000
353 0.1266 -0.00000
354 0.2489 -0.00000
355 0.2514 -0.00000
356 0.2559 -0.00000
357 0.2767 -0.00000
358 0.2785 -0.00000
359 0.2887 -0.00000
360 0.3902 -0.00000
361 0.6245 -0.00000
362 0.6287 -0.00000
363 0.6816 -0.00000
364 1.7388 0.00000
365 1.7400 0.00000
366 1.7418 0.00000
367 1.7441 0.00000
368 1.7452 0.00000
369 1.7459 0.00000
370 1.9583 0.00000
371 2.0250 0.00000
372 2.0539 0.00000
373 2.0626 0.00000
374 2.0764 0.00000
375 2.0797 0.00000
376 2.0884 0.00000
377 2.0939 0.00000
378 2.2131 0.00000
379 2.2585 0.00000
380 2.2620 0.00000
381 2.2712 0.00000
382 2.2780 0.00000
383 2.2838 0.00000
384 2.3118 0.00000
385 2.4082 0.00000
386 2.4114 0.00000
387 2.4442 0.00000
388 2.4853 0.00000
389 2.7573 0.00000
390 2.7638 0.00000
391 2.7696 0.00000
392 3.3641 0.00000
393 3.3887 0.00000
394 3.3932 0.00000
395 3.4007 0.00000
396 3.4161 0.00000
397 3.5015 0.00000
398 4.1006 0.00000
399 4.1912 0.00000
400 4.2710 0.00000
401 4.3718 0.00000
402 4.3969 0.00000
403 4.4644 0.00000
404 4.6676 0.00000
405 5.1532 0.00000
406 5.2106 0.00000
407 5.2152 0.00000
408 5.2331 0.00000
409 5.2638 0.00000
410 5.2733 0.00000
411 5.2955 0.00000
412 5.3606 0.00000
413 5.4740 0.00000
414 5.6060 0.00000
415 5.6431 0.00000
416 5.6932 0.00000
417 5.7493 0.00000
418 5.7800 0.00000
419 5.8000 0.00000
420 5.9202 0.00000
421 5.9528 0.00000
422 6.0439 0.00000
423 6.0922 0.00000
424 6.2149 0.00000
425 6.2572 0.00000
426 6.3035 0.00000
427 6.3272 0.00000
428 6.3745 0.00000
429 6.4008 0.00000
430 6.5675 0.00000
431 6.6978 0.00000
432 6.7919 0.00000
433 6.8050 0.00000
434 6.8515 0.00000
435 6.8770 0.00000
436 6.9377 0.00000
437 7.0287 0.00000
438 7.0582 0.00000
439 7.0685 0.00000
440 7.0722 0.00000
441 7.0968 0.00000
442 7.1694 0.00000
443 7.2360 0.00000
444 7.2796 0.00000
445 7.3241 0.00000
446 7.3668 0.00000
447 7.4304 0.00000
448 7.4601 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1894 1.00000
2 -22.5498 1.00000
3 -21.6568 1.00000
4 -20.4818 1.00000
5 -10.3667 1.00000
6 -10.1349 1.00000
7 -9.6967 1.00000
8 -9.6687 1.00000
9 -9.0152 1.00000
10 -8.4074 1.00000
11 -8.4043 1.00000
12 -8.3473 1.00000
13 -7.7948 1.00000
14 -7.6881 1.00000
15 -7.5161 1.00000
16 -7.5135 1.00000
17 -7.3849 1.00000
18 -7.2213 1.00000
19 -7.2080 1.00000
20 -7.1797 1.00000
21 -7.1768 1.00000
22 -7.1736 1.00000
23 -7.0201 1.00000
24 -6.9971 1.00000
25 -6.9469 1.00000
26 -6.9209 1.00000
27 -6.8383 1.00000
28 -6.8345 1.00000
29 -6.7969 1.00000
30 -6.7735 1.00000
31 -6.7660 1.00000
32 -6.6751 1.00000
33 -6.6639 1.00000
34 -6.6303 1.00000
35 -6.5567 1.00000
36 -6.5520 1.00000
37 -6.5391 1.00000
38 -6.4487 1.00000
39 -6.4364 1.00000
40 -6.4328 1.00000
41 -6.4138 1.00000
42 -6.4088 1.00000
43 -6.3120 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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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) -37.67149
E6 (eV) : -19.9040
E8 (eV) : -17.7675
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385557.31818384782.68630************ -209.37860 349.26937 158.94253
Hartree395695.89658395096.00385************ -78.82993 228.55153 188.38047
E(xc) -2991.69215 -2992.44641 -3011.06157 -0.51917 0.44647 -0.18199
Local ************************799190.58954 259.66294 -569.61568 -358.33035
n-local 311.72482 310.83141 249.02489 -0.61054 0.80829 -0.97901
augment 3336.22222 3337.45708 3449.09533 1.35546 -0.90696 0.65886
Kinetic 9858.45174 9865.32346 10170.63805 28.05737 -7.99091 12.13105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64137 -39.57680 -26.56854 -0.00044 -0.01913 -0.03438
-------------------------------------------------------------------------------------
Total -62.90416 -62.33627 8.67261 -0.26290 0.54298 0.58719
in kB -32.58794 -32.29374 4.49291 -0.13619 0.28129 0.30420
external pressure = -20.13 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.614E+00 0.390E+00 0.287E+04 -.586E+00 -.387E+00 -.287E+04 -.189E-01 -.103E-01 -.118E+01 -.918E-03 0.953E-03 0.119E-01
0.807E+00 0.157E+00 0.287E+04 -.806E+00 -.152E+00 -.287E+04 -.286E-02 -.268E-02 -.111E+01 -.588E-03 -.106E-03 0.121E-01
0.590E+00 0.326E-01 0.105E+04 -.594E+00 -.494E-01 -.105E+04 -.258E-02 -.832E-02 -.237E+00 0.435E-03 -.577E-03 0.415E-01
-.187E+01 -.663E+00 0.105E+04 0.189E+01 0.669E+00 -.105E+04 -.777E-02 0.293E-02 -.221E+00 0.880E-03 -.316E-04 0.411E-01
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.134E+01 -.105E+04 0.775E-02 -.167E-01 -.178E+00 0.447E-04 0.246E-04 0.414E-01
0.213E+01 0.530E+00 0.105E+04 -.213E+01 -.541E+00 -.105E+04 0.433E-01 -.324E-01 -.931E-01 0.219E-03 -.628E-03 0.410E-01
0.452E+00 0.193E+01 0.105E+04 -.482E+00 -.192E+01 -.105E+04 0.126E-01 -.247E-01 -.231E+00 -.367E-03 0.356E-03 0.418E-01
0.317E+01 0.160E+01 0.105E+04 -.317E+01 -.158E+01 -.105E+04 -.153E-01 0.218E-01 -.113E+00 -.796E-03 0.557E-03 0.412E-01
-.775E-01 -.375E+00 0.105E+04 0.930E-01 0.407E+00 -.105E+04 0.389E-02 -.335E-01 -.230E+00 0.202E-03 0.720E-03 0.413E-01
-.169E+01 -.388E+00 0.105E+04 0.176E+01 0.435E+00 -.105E+04 0.140E-01 -.700E-02 -.213E+00 0.115E-02 0.605E-03 0.410E-01
-.268E+01 -.107E+01 0.106E+04 0.266E+01 0.110E+01 -.106E+04 0.186E-01 -.122E-01 -.243E+00 -.109E-03 0.158E-03 0.411E-01
-.815E+00 -.309E+01 0.106E+04 0.821E+00 0.307E+01 -.105E+04 0.102E-01 0.133E-01 -.256E+00 -.178E-03 0.175E-04 0.413E-01
0.235E+01 -.401E+00 0.106E+04 -.237E+01 0.391E+00 -.106E+04 -.304E-01 -.233E-01 -.123E+00 -.991E-03 -.275E-03 0.408E-01
0.191E+01 -.492E-01 0.105E+04 -.192E+01 0.551E-04 -.105E+04 0.499E-02 -.259E-01 -.227E+00 -.302E-03 -.610E-03 0.415E-01
-.290E+01 0.210E+01 0.105E+04 0.289E+01 -.209E+01 -.105E+04 0.276E-01 -.417E-01 -.263E+00 0.318E-03 0.121E-03 0.414E-01
-.445E+00 0.137E+01 0.105E+04 0.440E+00 -.135E+01 -.105E+04 0.220E-01 -.866E-02 -.235E+00 -.958E-04 -.400E-03 0.419E-01
0.119E+01 0.234E+01 0.106E+04 -.125E+01 -.231E+01 -.106E+04 -.478E-03 -.873E-02 -.233E+00 -.672E-03 0.102E-03 0.415E-01
-.826E-01 -.130E+01 0.105E+04 0.948E-01 0.131E+01 -.105E+04 -.143E-01 -.389E-03 -.242E+00 0.258E-03 -.128E-03 0.414E-01
0.212E+01 0.119E+02 -.759E+03 -.235E+01 -.118E+02 0.759E+03 0.224E+00 -.118E+00 0.104E+00 -.718E-03 -.306E-03 0.414E-01
0.111E+02 -.114E+02 -.772E+03 -.111E+02 0.112E+02 0.772E+03 0.172E-02 0.180E+00 0.177E+00 -.551E-03 -.186E-03 0.413E-01
0.149E+02 0.762E+01 -.786E+03 -.147E+02 -.746E+01 0.786E+03 -.269E+00 -.163E+00 0.432E-01 0.226E-03 -.462E-04 0.409E-01
0.564E+01 -.463E+01 -.779E+03 -.561E+01 0.462E+01 0.779E+03 -.243E-01 -.224E-02 0.428E+00 0.687E-03 -.279E-03 0.414E-01
-.198E+01 0.135E+02 -.775E+03 0.202E+01 -.135E+02 0.775E+03 -.471E-01 -.291E-01 0.520E+00 -.294E-04 -.150E-03 0.421E-01
-.627E+00 -.753E-01 -.788E+03 0.642E+00 0.743E-01 0.788E+03 -.985E-02 0.730E-02 0.452E+00 0.372E-03 0.316E-03 0.417E-01
0.408E+01 0.107E+02 -.777E+03 -.407E+01 -.107E+02 0.777E+03 -.311E-02 -.232E-02 0.426E+00 -.168E-03 0.657E-03 0.415E-01
0.472E+01 -.453E+01 -.781E+03 -.467E+01 0.452E+01 0.781E+03 -.450E-01 0.931E-02 0.519E+00 0.806E-04 -.490E-04 0.419E-01
-.106E+02 -.697E+01 -.779E+03 0.106E+02 0.697E+01 0.778E+03 0.988E-02 -.384E-02 0.440E+00 0.248E-03 -.473E-04 0.415E-01
-.125E+02 0.828E+01 -.756E+03 0.125E+02 -.835E+01 0.756E+03 0.474E-02 0.635E-01 0.527E+00 -.184E-03 -.346E-03 0.422E-01
-.609E+01 -.118E+02 -.751E+03 0.607E+01 0.118E+02 0.750E+03 0.178E-01 -.949E-02 0.399E+00 -.386E-03 -.899E-06 0.418E-01
-.355E+01 0.362E+01 -.778E+03 0.358E+01 -.365E+01 0.777E+03 -.340E-01 0.305E-01 0.521E+00 0.662E-03 -.834E-04 0.418E-01
-.517E+01 -.805E+01 -.784E+03 0.517E+01 0.803E+01 0.783E+03 -.836E-02 0.228E-01 0.443E+00 -.848E-04 0.437E-03 0.415E-01
0.178E+01 0.126E+01 -.783E+03 -.181E+01 -.122E+01 0.782E+03 0.351E-01 -.347E-01 0.512E+00 0.424E-03 0.422E-03 0.419E-01
0.103E+01 -.127E+02 -.774E+03 -.109E+01 0.128E+02 0.773E+03 0.624E-01 -.130E-01 0.537E+00 -.370E-03 -.432E-04 0.419E-01
-.396E+01 0.399E+01 -.791E+03 0.394E+01 -.399E+01 0.791E+03 0.138E-01 0.994E-02 0.368E+00 -.227E-03 -.274E-03 0.421E-01
-.379E+02 0.204E+02 -.243E+04 0.384E+02 -.204E+02 0.243E+04 -.507E+00 0.647E-01 0.775E+00 0.410E-04 -.262E-03 0.136E-01
0.446E+01 0.774E+02 -.256E+04 -.426E+01 -.778E+02 0.256E+04 -.205E+00 0.359E+00 0.976E+00 0.200E-03 -.121E-03 0.127E-01
0.581E+02 0.192E+02 -.244E+04 -.583E+02 -.193E+02 0.244E+04 0.113E+00 0.110E+00 0.197E+01 -.169E-03 -.418E-04 0.113E-01
-.312E+02 0.521E+02 -.260E+04 0.313E+02 -.521E+02 0.260E+04 -.118E-02 0.208E-01 0.695E+00 -.110E-03 -.176E-03 0.126E-01
0.104E+02 -.811E+02 -.253E+04 -.102E+02 0.815E+02 0.253E+04 -.190E+00 -.412E+00 0.809E+00 -.245E-03 0.185E-03 0.130E-01
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.163E-01 0.135E-01 0.926E+00 -.210E-03 -.469E-04 0.126E-01
0.421E+02 -.471E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.144E+00 -.252E+00 0.732E+00 0.469E-04 0.322E-03 0.128E-01
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.714E-02 0.232E-01 0.942E+00 0.400E-03 0.101E-03 0.127E-01
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.205E+00 0.379E+00 0.120E+01 -.148E-03 0.993E-04 0.125E-01
0.355E+02 0.671E+01 -.260E+04 -.359E+02 -.669E+01 0.259E+04 0.394E+00 -.186E-01 0.106E+01 0.245E-03 -.241E-03 0.125E-01
-.613E+01 0.164E+02 -.263E+04 0.612E+01 -.164E+02 0.263E+04 0.327E-02 -.532E-02 0.974E+00 0.633E-04 -.119E-03 0.128E-01
-.519E+02 0.990E+01 -.258E+04 0.520E+02 -.989E+01 0.258E+04 -.602E-01 -.760E-02 0.827E+00 -.117E-03 -.464E-03 0.128E-01
-.551E+01 0.259E+01 -.263E+04 0.551E+01 -.266E+01 0.263E+04 -.227E-02 0.682E-01 0.984E+00 0.108E-03 0.439E-03 0.127E-01
-.433E+02 -.551E+02 -.257E+04 0.433E+02 0.551E+02 0.257E+04 -.499E-02 0.245E-01 0.569E+00 -.339E-03 -.811E-04 0.128E-01
-.779E+00 -.311E+02 -.262E+04 0.808E+00 0.311E+02 0.262E+04 -.262E-01 0.285E-01 0.952E+00 -.299E-03 0.265E-03 0.128E-01
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.373E-01 -.767E-03 0.978E+00 0.535E-03 0.135E-03 0.128E-01
-.445E+02 0.915E+02 -.268E+03 0.483E+02 -.988E+02 0.267E+03 -.367E+01 0.716E+01 0.178E+01 -.410E-04 0.293E-04 -.119E-02
-.451E+02 -.647E+02 -.245E+03 0.489E+02 0.706E+02 0.240E+03 -.356E+01 -.556E+01 0.466E+01 -.497E-04 -.576E-04 -.113E-02
-.356E+02 0.801E+00 -.314E+03 0.421E+02 -.411E+00 0.316E+03 -.682E+01 -.391E+00 -.191E+01 -.137E-03 -.777E-05 -.117E-02
0.558E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.168E+01 0.745E-04 -.140E-03 -.116E-02
0.844E+01 0.315E+02 -.167E+04 -.373E+02 -.249E+02 0.169E+04 0.282E+02 -.664E+01 -.265E+02 -.261E-03 -.967E-04 -.751E-02
0.139E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.557E+01 0.301E-05 0.121E-03 -.707E-02
-.328E+03 0.376E+02 -.145E+04 0.377E+03 -.419E+02 0.144E+04 -.490E+02 0.482E+01 0.602E+01 -.129E-03 -.121E-03 -.729E-02
0.139E+03 -.239E+03 -.143E+04 -.163E+03 0.279E+03 0.146E+04 0.233E+02 -.391E+02 -.219E+02 -.980E-04 -.130E-03 -.724E-02
0.945E+02 0.154E+03 -.145E+04 -.100E+03 -.164E+03 0.146E+04 0.555E+01 0.791E+01 -.216E+01 -.897E-04 -.600E-04 -.724E-02
-----------------------------------------------------------------------------------------------
-.143E+02 0.155E+01 0.349E+02 0.369E-12 -.256E-12 0.682E-12 0.143E+02 -.155E+01 -.366E+02 -.750E-03 -.437E-03 0.168E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08672 6.40111 29.04948 -0.007167 0.006823 -0.197779
9.70095 8.80133 29.04944 -0.001605 -0.003354 -0.200037
8.31519 6.40112 29.04949 0.004600 0.006837 -0.195762
6.92921 8.80146 29.04897 -0.002098 0.003869 -0.228643
12.47255 4.00057 29.04963 -0.010864 -0.003391 -0.191560
11.08651 1.60015 29.04899 -0.022589 -0.006760 -0.229822
9.70094 4.00059 29.04902 -0.002388 -0.001643 -0.226719
2.77152 1.60024 29.04958 -0.009846 -0.000937 -0.194387
15.24438 8.80174 29.04908 -0.002745 0.023187 -0.222497
13.85848 6.40123 29.04958 -0.005100 0.015885 -0.192521
12.47270 8.80146 29.04906 0.000108 0.004797 -0.224423
5.54340 6.40121 29.04958 0.001252 0.013772 -0.191147
8.31537 1.60013 29.04901 0.017541 -0.007228 -0.228211
6.92939 4.00061 29.04957 0.010314 -0.000667 -0.192320
5.54350 1.60014 29.04959 0.008392 -0.006308 -0.192548
4.15747 4.00065 29.04932 -0.002869 0.002306 -0.211011
12.47256 7.20071 2.26561 -0.006385 -0.025591 0.172348
11.08701 4.80083 2.26551 0.014424 0.008252 0.165851
9.70097 7.20096 2.26630 0.002614 -0.009524 0.218009
2.77231 4.80006 2.26744 0.047282 -0.044100 0.291272
11.08652 9.60137 2.26554 -0.017700 -0.007304 0.167381
4.15717 2.40102 2.26716 -0.020629 0.046561 0.272140
8.31536 9.60149 2.26535 0.019501 -0.000289 0.155657
1.38704 2.40094 2.26651 0.084746 0.040150 0.229141
8.31518 4.80092 2.26532 0.007554 0.014379 0.155136
6.92943 7.20106 2.26542 0.015498 -0.003507 0.161078
5.54255 4.80022 2.26674 -0.053564 -0.033380 0.248636
4.15744 7.19998 2.26591 -0.001900 -0.075411 0.194131
9.70126 2.39991 2.26545 0.021419 -0.029630 0.161696
8.31530 0.00012 2.26545 0.016984 0.011311 0.162724
6.92826 2.40065 2.26583 -0.061701 0.021212 0.188071
11.08678 0.00018 2.26524 -0.001897 0.014819 0.149935
5.53360 3.19800 4.53590 -0.000794 0.004699 0.011694
4.15966 5.58853 4.54177 0.001929 -0.003369 0.020214
2.78467 3.20182 4.55037 0.001666 0.001786 0.015200
12.47318 5.59673 4.52374 0.003490 -0.004125 0.029661
6.93533 0.79631 4.51704 -0.000695 0.005876 0.030845
11.09120 7.99603 4.52129 0.005959 0.006443 0.022318
4.15880 0.79087 4.52125 0.000972 0.009319 0.031744
13.86374 7.99710 4.51609 0.001851 0.000309 0.031190
9.70249 5.59310 4.52471 0.000999 -0.008641 0.021216
8.32171 3.18908 4.51075 -0.003895 -0.001891 0.029915
6.93384 5.60016 4.51741 -0.005372 -0.007591 0.028895
11.09176 3.19301 4.51687 -0.001070 -0.002604 0.033502
8.31561 7.99583 4.52266 -0.007396 0.005838 0.023129
1.38568 0.79725 4.51632 -0.001420 0.004377 0.028234
5.54184 7.99998 4.51378 -0.003353 -0.000605 0.032764
9.70350 0.79448 4.52749 0.001956 0.005033 0.022560
6.95718 3.98594 6.78098 -0.009667 0.013289 0.036362
5.55638 1.56511 6.81355 -0.007697 0.016234 0.003781
4.15926 3.98153 6.88475 0.006538 -0.003735 -0.128159
8.32275 1.58478 6.83385 0.001237 0.004285 -0.008562
5.55892 6.40876 6.81149 -0.005148 -0.024467 0.012146
15.24818 8.79109 6.82699 0.003324 0.007714 -0.018378
13.85100 6.40491 6.82002 0.006947 -0.012323 -0.006945
12.47856 8.78770 6.82423 -0.003593 -0.000475 -0.019626
2.76597 1.56624 6.81633 0.008846 0.015937 0.000504
12.45435 3.99073 6.82032 0.016451 -0.001900 -0.007451
11.08904 1.58734 6.82666 -0.007452 -0.004261 -0.012529
9.70831 3.98794 6.82893 -0.007852 0.003181 -0.014200
9.70505 8.78233 6.82541 -0.004558 0.000999 -0.017733
8.32319 6.39091 6.83751 -0.007245 -0.008350 0.005008
6.93271 8.78814 6.82351 0.001473 -0.002214 -0.020283
11.08674 6.39075 6.82794 -0.001690 -0.000770 -0.018082
7.22338 3.38728 9.60577 0.147773 -0.185949 -0.031761
7.21969 4.89261 9.24938 0.220027 0.321346 -0.472037
5.18336 4.14147 9.38981 -0.312520 0.000384 -0.131802
3.78805 4.90995 9.32072 -0.022455 -0.001607 0.037373
6.77580 4.23145 9.82453 -0.602428 -0.060479 -1.761393
4.21545 4.05367 9.11743 0.007937 -0.002562 0.104313
8.47753 4.46626 11.73549 0.781211 0.580587 0.132367
6.44230 5.70561 12.50199 -0.182315 1.556065 0.013427
7.04830 4.55037 11.91707 -0.063153 -2.200919 2.136760
-----------------------------------------------------------------------------------
total drift: 0.000154 0.000331 0.009728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9434357751 eV
energy without entropy= -454.9458692936 energy(sigma->0) = -454.94424695
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.204 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.204 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.203 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.200 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.617 0.352 2.119
66 1.149 0.635 0.351 2.134
67 1.131 0.706 0.330 2.167
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.626 0.000 0.781
73 0.524 0.697 0.122 1.343
--------------------------------------------------
tot 29.45 21.54 462.37 513.35
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): 6056.765
User time (sec): 4854.908
System time (sec): 1201.857
Elapsed time (sec): 6062.191
Maximum memory used (kb): 215232.
Average memory used (kb): N/A
Minor page faults: 143335
Major page faults: 0
Voluntary context switches: 3864