iterations/neb3_max1_image02_iter9_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 2024.10.03 00:10:15
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- 3 2.77 2 2.77 5 2.77 10 2.77 11 2.77 7 2.77 17 2.77 18 2.77
19 2.78
2 0.417 0.917 1.000- 8 2.77 1 2.77 3 2.77 4 2.77 15 2.77 11 2.77 21 2.77 23 2.77
19 2.78
3 0.417 0.667 1.000- 1 2.77 14 2.77 7 2.77 2 2.77 12 2.77 4 2.77 25 2.77 26 2.77
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.77
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 25 2.77 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 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 2.77 28 2.77
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77
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 2.77 31 2.77
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 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 30 2.77
20 2.77 1 2.77 10 2.77 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 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 5 2.77 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 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 0.000 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 2.77 15 2.77 11 2.78
22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 24 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 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.77 8 2.77 4 2.77
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 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 14 2.77 7 2.77
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 2.77 12 2.77 4 2.77
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 16 2.78
12 2.78 14 2.78 34 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 2.77 12 2.77 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 2.77 13 2.77 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 31 2.77 17 2.77
28 2.77 9 2.77 13 2.77 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 2.77 14 2.77 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 9 2.77 6 2.77 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 31 2.78
37 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 24 2.79 57 2.80 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 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 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 47 2.77 34 2.77 33 2.78
49 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 41 2.77 46 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 2.80 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 62 2.77 42 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 2.80 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 2.80
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 2.18
66 0.396 0.509 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 2.18 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- 66 0.98 65 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.283 0.595 0.431-
73 0.398 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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666680180 0.666682410 0.999936200
0.416682410 0.916679860 0.999936250
0.416684010 0.666680970 0.999938040
0.166683960 0.916679510 0.999931810
0.916672590 0.416674810 0.999930530
0.916667010 0.166664950 0.999927140
0.666680090 0.416681410 0.999930860
0.166678600 0.166671120 0.999931370
0.916671490 0.916703710 0.999930730
0.916671460 0.666700110 0.999932170
0.666682180 0.916681950 0.999930060
0.166678820 0.666694240 0.999935570
0.666706130 0.166669070 0.999929020
0.416697600 0.416677170 0.999934950
0.416700760 0.166670610 0.999932350
0.166684530 0.416681660 0.999926220
0.750014390 0.749987360 0.077966260
0.750013240 0.500025440 0.077964770
0.500017660 0.750001340 0.077978400
0.000078690 0.499964170 0.077999080
0.500000950 0.000003660 0.077964390
0.249967410 0.250064820 0.077993090
0.250029430 0.000007040 0.077962230
0.000058070 0.250046270 0.077980880
0.500007880 0.500031800 0.077963520
0.250031970 0.750004190 0.077963740
0.249978170 0.499974970 0.077991010
0.000046940 0.749937770 0.077974750
0.750044450 0.249972190 0.077963330
0.750024640 0.000024550 0.077964910
0.499954210 0.250030350 0.077972690
0.999992690 0.000024470 0.077962920
0.332595750 0.333086340 0.156093790
0.084193450 0.582036780 0.156295530
0.084457540 0.333482240 0.156578420
0.833616630 0.582911660 0.155670940
0.584102800 0.082940600 0.155447070
0.584015470 0.832791120 0.155594880
0.333949930 0.082382070 0.155584300
0.834038440 0.832902440 0.155417600
0.583888570 0.582544430 0.155714270
0.584542550 0.332156220 0.155235900
0.333801710 0.583262410 0.155463460
0.834186580 0.332564650 0.155437920
0.333690040 0.832770870 0.155643860
0.083489760 0.083042090 0.155421330
0.083284850 0.833201440 0.155341160
0.833873310 0.082751020 0.155812340
0.419985570 0.415148100 0.233434130
0.419710930 0.162992830 0.234512690
0.167863750 0.414672030 0.236976470
0.668192080 0.165056230 0.235217220
0.167693340 0.667485930 0.234451210
0.917568660 0.915588110 0.234986090
0.915801790 0.667078150 0.234742760
0.667939260 0.915239340 0.234889180
0.167949880 0.163113950 0.234602470
0.915544260 0.415643240 0.234745700
0.917566530 0.165329150 0.234968860
0.668022230 0.415345550 0.235049110
0.418057550 0.914683550 0.234929560
0.417947360 0.665625840 0.235341000
0.167689250 0.915291990 0.234867000
0.667219110 0.665604040 0.235017270
0.474794490 0.352573940 0.330814960
0.396092200 0.509313150 0.318469540
0.251822350 0.431162300 0.323272090
0.086042940 0.510897200 0.320828910
0.390857170 0.440792620 0.338358110
0.169482410 0.421935090 0.313812380
0.532221690 0.465035870 0.403782630
0.283388040 0.594690590 0.430762760
0.397801340 0.474200300 0.409717240
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66668018 0.66668241 0.99993620
0.41668241 0.91667986 0.99993625
0.41668401 0.66668097 0.99993804
0.16668396 0.91667951 0.99993181
0.91667259 0.41667481 0.99993053
0.91666701 0.16666495 0.99992714
0.66668009 0.41668141 0.99993086
0.16667860 0.16667112 0.99993137
0.91667149 0.91670371 0.99993073
0.91667146 0.66670011 0.99993217
0.66668218 0.91668195 0.99993006
0.16667882 0.66669424 0.99993557
0.66670613 0.16666907 0.99992902
0.41669760 0.41667717 0.99993495
0.41670076 0.16667061 0.99993235
0.16668453 0.41668166 0.99992622
0.75001439 0.74998736 0.07796626
0.75001324 0.50002544 0.07796477
0.50001766 0.75000134 0.07797840
0.00007869 0.49996417 0.07799908
0.50000095 0.00000366 0.07796439
0.24996741 0.25006482 0.07799309
0.25002943 0.00000704 0.07796223
0.00005807 0.25004627 0.07798088
0.50000788 0.50003180 0.07796352
0.25003197 0.75000419 0.07796374
0.24997817 0.49997497 0.07799101
0.00004694 0.74993777 0.07797475
0.75004445 0.24997219 0.07796333
0.75002464 0.00002455 0.07796491
0.49995421 0.25003035 0.07797269
0.99999269 0.00002447 0.07796292
0.33259575 0.33308634 0.15609379
0.08419345 0.58203678 0.15629553
0.08445754 0.33348224 0.15657842
0.83361663 0.58291166 0.15567094
0.58410280 0.08294060 0.15544707
0.58401547 0.83279112 0.15559488
0.33394993 0.08238207 0.15558430
0.83403844 0.83290244 0.15541760
0.58388857 0.58254443 0.15571427
0.58454255 0.33215622 0.15523590
0.33380171 0.58326241 0.15546346
0.83418658 0.33256465 0.15543792
0.33369004 0.83277087 0.15564386
0.08348976 0.08304209 0.15542133
0.08328485 0.83320144 0.15534116
0.83387331 0.08275102 0.15581234
0.41998557 0.41514810 0.23343413
0.41971093 0.16299283 0.23451269
0.16786375 0.41467203 0.23697647
0.66819208 0.16505623 0.23521722
0.16769334 0.66748593 0.23445121
0.91756866 0.91558811 0.23498609
0.91580179 0.66707815 0.23474276
0.66793926 0.91523934 0.23488918
0.16794988 0.16311395 0.23460247
0.91554426 0.41564324 0.23474570
0.91756653 0.16532915 0.23496886
0.66802223 0.41534555 0.23504911
0.41805755 0.91468355 0.23492956
0.41794736 0.66562584 0.23534100
0.16768925 0.91529199 0.23486700
0.66721911 0.66560404 0.23501727
0.47479449 0.35257394 0.33081496
0.39609220 0.50931315 0.31846954
0.25182235 0.43116230 0.32327209
0.08604294 0.51089720 0.32082891
0.39085717 0.44079262 0.33835811
0.16948241 0.42193509 0.31381238
0.53222169 0.46503587 0.40378263
0.28338804 0.59469059 0.43076276
0.39780134 0.47420030 0.40971724
position of ions in cartesian coordinates (Angst):
11.08713709 6.40117586 29.05055647
9.70128518 8.80153564 29.05055792
8.31544657 6.40116203 29.05060992
6.92957543 8.80153228 29.05042893
12.47287331 4.00071863 29.05039174
11.08689429 1.60023969 29.05029325
9.70126805 4.00078200 29.05040133
2.77188199 1.60029893 29.05041614
15.24474632 8.80176464 29.05039755
13.85886353 6.40134581 29.05043939
12.47301922 8.80155571 29.05037808
5.54373759 6.40128945 29.05053816
8.31562585 1.60027925 29.05034787
6.92971368 4.00074129 29.05052015
5.54384985 1.60029404 29.05044461
4.15786866 4.00078440 29.05026652
12.47285197 7.20103142 2.26510775
11.08718782 4.80101279 2.26506446
9.70124072 7.20116565 2.26546045
2.77239881 4.80042450 2.26606125
5.54348082 0.00003514 2.26505342
4.15758550 2.40100663 2.26588723
2.77209031 0.00006759 2.26499067
1.38676281 2.40082853 2.26553250
8.31543865 4.80107385 2.26502815
6.92969018 7.20119302 2.26503454
5.54306922 4.80052820 2.26582680
4.15776295 7.20055528 2.26535441
9.70137615 2.40011724 2.26502263
8.31558427 0.00023572 2.26506853
6.92897307 2.40067567 2.26529456
11.08695460 0.00023495 2.26501072
5.53390329 3.19814083 4.53490079
4.15993615 5.58844771 4.54076182
2.78501442 3.20194208 4.54898046
12.47356586 5.59684790 4.52261598
6.93566640 0.79635724 4.51611201
11.09145705 7.99607479 4.52040625
4.15915036 0.79099450 4.52009887
13.86405381 7.99714364 4.51525584
9.70282011 5.59332193 4.52387482
8.32205620 3.18921025 4.50997702
6.93411219 5.60021564 4.51658818
11.09209870 3.19313181 4.51584618
8.31601178 7.99588036 4.52182924
1.38598229 0.79733170 4.51536420
5.54218133 8.00001450 4.51303507
9.70379614 0.79453698 4.52672399
6.95769075 3.98605986 6.78182406
5.55683571 1.56498170 6.81315882
4.15980227 3.98148886 6.88473757
8.32315973 1.58479351 6.83362712
5.55937417 6.40889089 6.81137268
15.24850888 8.79105316 6.82691223
13.85131724 6.40497557 6.81984291
12.47895930 8.78770443 6.82409676
2.76625755 1.56614463 6.81576715
12.45464517 3.99081397 6.81992832
11.08946224 1.58741396 6.82641166
9.70874295 3.98795569 6.82874312
9.70546478 8.78236799 6.82526990
8.32360415 6.39103116 6.83722322
6.93302933 8.78820995 6.82345238
11.08713427 6.39082185 6.82781809
7.21847504 3.38525175 9.61097186
7.21478659 4.89018908 9.25230765
5.18205586 4.13982080 9.39183330
3.78608255 4.90539839 9.32085304
6.77690621 4.23228667 9.83011854
4.21801061 4.05122540 9.11700593
8.47859175 4.46505914 11.73085852
6.43853241 5.70994373 12.51469632
7.03908933 4.55305175 11.90327324
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4223235E+04 (-0.2538748E+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] -14405.293187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792800
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400498.08071822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47906181
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00082840
eigenvalues EBANDS = 2457.91215661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.23486083 eV
energy without entropy = 4223.23403243 energy(sigma->0) = 4223.23458470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327606E+04 (-0.3930499E+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] -14405.293187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792800
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400498.08071822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47906181
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00175931
eigenvalues EBANDS = -1869.69106171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.37094521 eV
energy without entropy = -104.36918590 energy(sigma->0) = -104.37035877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3217110E+03 (-0.3012197E+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] -14405.293187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792800
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400498.08071822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47906181
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01423098
eigenvalues EBANDS = -2191.41808682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.08198002 eV
energy without entropy = -426.09621100 energy(sigma->0) = -426.08672368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8462522E+01 (-0.8338420E+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] -14405.293187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792800
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400498.08071822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47906181
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01164518
eigenvalues EBANDS = -2199.87802276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54450176 eV
energy without entropy = -434.55614694 energy(sigma->0) = -434.54838349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2867314E+00 (-0.2860062E+00)
number of electron 674.0000015 magnetization 69.8538764
augmentation part 188.5428946 magnetization 53.9887203
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14405.293187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10149E+02 rms(broyden)= 0.10149E+02
rms(prec ) = 0.10218E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792800
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400498.08071822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47906181
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01160847
eigenvalues EBANDS = -2200.16471748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83123320 eV
energy without entropy = -434.84284167 energy(sigma->0) = -434.83510269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) : 0.5073288E+02 (-0.1077711E+02)
number of electron 674.0000016 magnetization 66.8555015
augmentation part 199.1791900 magnetization 50.0767999
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.632089 electrons x Angstroem
Tr[quadrupol] -14393.025621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011689 eV
added-field ion interaction 11.453944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71079E+01 rms(broyden)= 0.71075E+01
rms(prec ) = 0.75440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09443502
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399701.11997357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.70650931
PAW double counting = 52226.47470073 -50518.39539040
entropy T*S EENTRO = 0.01017415
eigenvalues EBANDS = -2874.29249062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09835485 eV
energy without entropy = -384.10852900 energy(sigma->0) = -384.10174624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.4010990E+03 (-0.4275703E+02)
number of electron 674.0000014 magnetization 65.1881563
augmentation part 182.0581039 magnetization 47.3873991
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.298206 electrons x Angstroem
Tr[quadrupol] -14409.518549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.160492 eV
added-field ion interaction -151.711426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14610E+02 rms(broyden)= 0.14610E+02
rms(prec ) = 0.19455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
1.1273 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.78026193
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400531.73374669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71339412
PAW double counting = 56585.58367747 -54914.66938489
entropy T*S EENTRO = 0.01364453
eigenvalues EBANDS = -2233.30890819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -785.19738120 eV
energy without entropy = -785.21102573 energy(sigma->0) = -785.20192937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) : 0.2833564E+03 (-0.1192811E+02)
number of electron 674.0000016 magnetization 62.5823337
augmentation part 196.3378716 magnetization 49.9311903
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.722491 electrons x Angstroem
Tr[quadrupol] -14406.854397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.216841 eV
added-field ion interaction 81.825298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92012E+01 rms(broyden)= 0.92008E+01
rms(prec ) = 0.10477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
1.4566 0.3427 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.26063664
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400189.32062847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11971469
PAW double counting = 58675.53049172 -57030.47942408
entropy T*S EENTRO = 0.01168049
eigenvalues EBANDS = -2501.38708956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.84093805 eV
energy without entropy = -501.85261854 energy(sigma->0) = -501.84483155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.9492612E+02 (-0.6688002E+01)
number of electron 674.0000015 magnetization 60.4359100
augmentation part 201.1822016 magnetization 48.0260911
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.285462 electrons x Angstroem
Tr[quadrupol] -14384.766377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002384 eV
added-field ion interaction 6.024513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53424E+01 rms(broyden)= 0.53423E+01
rms(prec ) = 0.68171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
1.7178 0.5659 0.4233 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67430890
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399555.60299110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54921570
PAW double counting = 61230.12981567 -59612.33160201
entropy T*S EENTRO = 0.00458008
eigenvalues EBANDS = -2941.76182855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.91482078 eV
energy without entropy = -406.91940086 energy(sigma->0) = -406.91634747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.1035819E+02 (-0.4229199E+01)
number of electron 674.0000016 magnetization 58.8249497
augmentation part 200.0108048 magnetization 44.2417718
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.892668 electrons x Angstroem
Tr[quadrupol] -14405.805429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.104799 eV
added-field ion interaction -51.237695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46531E+01 rms(broyden)= 0.46526E+01
rms(prec ) = 0.66136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.8802 0.6384 0.3928 0.3928 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.30968598
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400089.43648152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65958377
PAW double counting = 61586.68360181 -59960.76917931
entropy T*S EENTRO = -0.00566199
eigenvalues EBANDS = -2348.42186475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.55663550 eV
energy without entropy = -396.55097351 energy(sigma->0) = -396.55474817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.1062403E+02 (-0.2371016E+01)
number of electron 674.0000016 magnetization 56.6849682
augmentation part 200.1334053 magnetization 40.8816920
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.291654 electrons x Angstroem
Tr[quadrupol] -14417.798200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002489 eV
added-field ion interaction -12.246514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43110E+01 rms(broyden)= 0.43105E+01
rms(prec ) = 0.55081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.2049 0.7753 0.4152 0.4152 0.1336 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40317707
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400346.92107214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62088483
PAW double counting = 62071.74580227 -60446.69257543
entropy T*S EENTRO = -0.01540660
eigenvalues EBANDS = -2121.49709374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.93260321 eV
energy without entropy = -385.91719661 energy(sigma->0) = -385.92746767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9909
total energy-change (2. order) : 0.9516944E+01 (-0.6537428E+00)
number of electron 674.0000016 magnetization 55.9429325
augmentation part 200.2891392 magnetization 40.4577144
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.222482 electrons x Angstroem
Tr[quadrupol] -14412.311509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001448 eV
added-field ion interaction 9.341971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28692E+01 rms(broyden)= 0.28691E+01
rms(prec ) = 0.35947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.0885 0.6621 0.6621 0.3867 0.3867 0.1322 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99270253
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400223.48198138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62760107
PAW double counting = 62956.13814569 -61340.61256525
entropy T*S EENTRO = -0.00013863
eigenvalues EBANDS = -2245.50310417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.41565962 eV
energy without entropy = -376.41552099 energy(sigma->0) = -376.41561341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) : 0.2377759E+01 (-0.3327188E+00)
number of electron 674.0000016 magnetization 55.3077934
augmentation part 200.8330827 magnetization 39.5498246
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.426312 electrons x Angstroem
Tr[quadrupol] -14406.369176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005317 eV
added-field ion interaction 12.812926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23136E+01 rms(broyden)= 0.23136E+01
rms(prec ) = 0.28966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.0839 0.6114 0.6114 0.4341 0.4341 0.1326 0.2916 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.45978917
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400082.10139914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86410590
PAW double counting = 62647.83088638 -61030.43990360
entropy T*S EENTRO = -0.00503463
eigenvalues EBANDS = -2390.07002518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.03790057 eV
energy without entropy = -374.03286594 energy(sigma->0) = -374.03622236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.4600280E+00 (-0.1309230E+00)
number of electron 674.0000016 magnetization 54.0256599
augmentation part 200.9260354 magnetization 38.1605873
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.507236 electrons x Angstroem
Tr[quadrupol] -14403.384616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007527 eV
added-field ion interaction 22.812159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14204E+01 rms(broyden)= 0.14204E+01
rms(prec ) = 0.16191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
2.1319 0.6882 0.6882 0.5704 0.3970 0.3970 0.1324 0.2220 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.45681181
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400004.80952656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79224279
PAW double counting = 62591.92230628 -60974.17082505
entropy T*S EENTRO = -0.01404469
eigenvalues EBANDS = -2475.17851765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.57787256 eV
energy without entropy = -373.56382786 energy(sigma->0) = -373.57319099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.3411529E+01 (-0.1111290E+00)
number of electron 674.0000016 magnetization 51.6275960
augmentation part 200.9943930 magnetization 35.7756531
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.578318 electrons x Angstroem
Tr[quadrupol] -14399.565137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009785 eV
added-field ion interaction 26.008985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.12692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.1371 0.8597 0.8597 0.5565 0.5565 0.3877 0.3877 0.1324 0.2264 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.65137981
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399934.20888110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.68588920
PAW double counting = 62737.80855207 -61121.48243896
entropy T*S EENTRO = -0.00468063
eigenvalues EBANDS = -2547.86290296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.98940205 eV
energy without entropy = -376.98472142 energy(sigma->0) = -376.98784184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.6194049E+01 (-0.1307581E+00)
number of electron 674.0000016 magnetization 49.1895972
augmentation part 200.8556565 magnetization 34.1163868
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.740556 electrons x Angstroem
Tr[quadrupol] -14396.959464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016044 eV
added-field ion interaction 24.467203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14555E+01 rms(broyden)= 0.14554E+01
rms(prec ) = 0.17581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
1.8507 1.0676 1.0676 0.7549 0.7549 0.3855 0.3855 0.1325 0.3033 0.2282
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.10333811
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399907.26782575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.16141841
PAW double counting = 62785.95354991 -61169.14017244
entropy T*S EENTRO = -0.02218993
eigenvalues EBANDS = -2576.39524953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18345070 eV
energy without entropy = -383.16126077 energy(sigma->0) = -383.17605406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.3654066E+01 (-0.1531050E+00)
number of electron 674.0000016 magnetization 47.0339356
augmentation part 200.5120245 magnetization 31.8495296
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.719689 electrons x Angstroem
Tr[quadrupol] -14397.631904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015153 eV
added-field ion interaction 19.483184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99282E+00 rms(broyden)= 0.99280E+00
rms(prec ) = 0.11739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.8277 1.8277 0.8436 0.7174 0.7174 0.5912 0.3756 0.3756 0.1324 0.2413
0.2168 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.12021063
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399943.26067995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83113973
PAW double counting = 62590.43733098 -60970.15649260
entropy T*S EENTRO = -0.00526838
eigenvalues EBANDS = -2540.22743813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.83751719 eV
energy without entropy = -386.83224882 energy(sigma->0) = -386.83576107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.3470204E+01 (-0.9363210E-01)
number of electron 674.0000016 magnetization 44.3125316
augmentation part 200.3407003 magnetization 29.7764670
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.758585 electrons x Angstroem
Tr[quadrupol] -14397.905945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016835 eV
added-field ion interaction 18.272824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70118E+00 rms(broyden)= 0.70116E+00
rms(prec ) = 0.77453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.9856 1.9856 0.9389 0.6828 0.6828 0.7702 0.3864 0.3864 0.3245 0.1324
0.2391 0.2202 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.90816902
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399960.90473635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.35030521
PAW double counting = 62543.63520699 -60922.27447779
entropy T*S EENTRO = -0.00672859
eigenvalues EBANDS = -2523.43913982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.30772083 eV
energy without entropy = -390.30099223 energy(sigma->0) = -390.30547796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.3740708E+01 (-0.7987737E-01)
number of electron 674.0000016 magnetization 41.1682236
augmentation part 200.4033732 magnetization 27.5378600
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.855535 electrons x Angstroem
Tr[quadrupol] -14397.411100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021413 eV
added-field ion interaction 38.476372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74077E+00 rms(broyden)= 0.74076E+00
rms(prec ) = 0.85615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.2147 2.0691 0.9502 0.9502 0.7606 0.7606 0.5047 0.3884 0.3884 0.1324
0.3183 0.2412 0.2183 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.10713866
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399934.21288527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.79059346
PAW double counting = 62573.36362569 -60952.65994445
entropy T*S EENTRO = -0.01046079
eigenvalues EBANDS = -2570.85017686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.04842904 eV
energy without entropy = -394.03796825 energy(sigma->0) = -394.04494211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.3179484E+01 (-0.9369910E-01)
number of electron 674.0000016 magnetization 37.5976538
augmentation part 200.4828813 magnetization 25.1389904
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.895911 electrons x Angstroem
Tr[quadrupol] -14396.673995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023482 eV
added-field ion interaction 42.965293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88691E+00 rms(broyden)= 0.88690E+00
rms(prec ) = 0.10700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.5732 2.1020 1.0411 1.0411 0.7728 0.7728 0.5306 0.3822 0.3822 0.3792
0.1324 0.3176 0.2311 0.2194 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.59399026
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399912.33810354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.82220537
PAW double counting = 62552.45183585 -60932.10158806
entropy T*S EENTRO = -0.00950710
eigenvalues EBANDS = -2598.07042615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.22791286 eV
energy without entropy = -397.21840576 energy(sigma->0) = -397.22474383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2801723E+01 (-0.1094371E+00)
number of electron 674.0000016 magnetization 34.5821555
augmentation part 200.4397733 magnetization 23.4030035
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.864330 electrons x Angstroem
Tr[quadrupol] -14397.049822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021856 eV
added-field ion interaction 44.029617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90104E+00 rms(broyden)= 0.90103E+00
rms(prec ) = 0.11035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
2.9675 2.2375 1.1538 1.1538 0.7038 0.7038 0.6107 0.6107 0.3828 0.3828
0.1324 0.3453 0.1893 0.2175 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.65994127
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399917.12360912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.11652624
PAW double counting = 62484.44102290 -60863.80522554
entropy T*S EENTRO = -0.01111449
eigenvalues EBANDS = -2595.73085734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02963557 eV
energy without entropy = -400.01852108 energy(sigma->0) = -400.02593074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.2335687E+01 (-0.7479240E-01)
number of electron 674.0000016 magnetization 28.2577653
augmentation part 200.2778911 magnetization 18.3818124
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.782335 electrons x Angstroem
Tr[quadrupol] -14397.956195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017906 eV
added-field ion interaction 37.518518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83400E+00 rms(broyden)= 0.83399E+00
rms(prec ) = 0.10136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
4.4067 2.3102 1.3783 1.3783 0.7013 0.7013 0.7067 0.7067 0.3851 0.3851
0.3711 0.1324 0.2877 0.2385 0.2177 0.1898 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.15279220
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399941.42064783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.50119233
PAW double counting = 62415.07975364 -60793.88695434
entropy T*S EENTRO = -0.02290365
eigenvalues EBANDS = -2566.19223525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.36532239 eV
energy without entropy = -402.34241874 energy(sigma->0) = -402.35768784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13075
total energy-change (2. order) :-0.4449850E+01 (-0.2275417E+00)
number of electron 674.0000016 magnetization 25.9557923
augmentation part 199.9950082 magnetization 18.9066010
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.540975 electrons x Angstroem
Tr[quadrupol] -14400.255956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008562 eV
added-field ion interaction 21.101387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74634E+00 rms(broyden)= 0.74633E+00
rms(prec ) = 0.89322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
4.5825 2.3297 1.3936 1.3936 0.7010 0.7010 0.7068 0.7068 0.3852 0.3852
0.3709 0.1324 0.2844 0.2400 0.2173 0.1897 0.1837 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.74500550
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399999.28716956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.22258345
PAW double counting = 62281.03767459 -60658.86354177
entropy T*S EENTRO = -0.02603384
eigenvalues EBANDS = -2494.06737165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.81517276 eV
energy without entropy = -406.78913892 energy(sigma->0) = -406.80649481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.1155459E+01 (-0.2908849E-01)
number of electron 674.0000016 magnetization 26.0785214
augmentation part 199.9269784 magnetization 20.0680102
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.443336 electrons x Angstroem
Tr[quadrupol] -14401.233513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005750 eV
added-field ion interaction 15.970111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69510E+00 rms(broyden)= 0.69510E+00
rms(prec ) = 0.82820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8086
4.5512 2.3145 1.3893 1.3893 0.7031 0.7031 0.7115 0.7115 0.3852 0.3852
0.2715 0.3762 0.1324 0.2872 0.2448 0.2163 0.2163 0.1879 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.61654035
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400016.98642305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31735358
PAW double counting = 62233.15063872 -60610.76085463
entropy T*S EENTRO = -0.01940054
eigenvalues EBANDS = -2471.71216650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.97063155 eV
energy without entropy = -407.95123102 energy(sigma->0) = -407.96416471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) : 0.2510656E+00 (-0.1768602E-02)
number of electron 674.0000016 magnetization 25.8578049
augmentation part 199.9277066 magnetization 19.7930924
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.448290 electrons x Angstroem
Tr[quadrupol] -14401.236779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005879 eV
added-field ion interaction 17.486086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69675E+00 rms(broyden)= 0.69675E+00
rms(prec ) = 0.83156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
4.5496 2.3153 1.3891 1.3891 0.7031 0.7031 0.7115 0.7115 0.2925 0.3852
0.3852 0.3762 0.1324 0.2871 0.2445 0.2151 0.2151 0.1880 0.1880 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.13238655
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400016.25906879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55936037
PAW double counting = 62235.64396396 -60613.26355061
entropy T*S EENTRO = -0.01979152
eigenvalues EBANDS = -2473.93654645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71956599 eV
energy without entropy = -407.69977446 energy(sigma->0) = -407.71296881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.8757306E-01 (-0.7002244E-03)
number of electron 674.0000016 magnetization 24.5783748
augmentation part 199.9230739 magnetization 18.6046785
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.438703 electrons x Angstroem
Tr[quadrupol] -14401.409610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005631 eV
added-field ion interaction 18.421073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69823E+00 rms(broyden)= 0.69823E+00
rms(prec ) = 0.83570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
4.7315 2.2790 1.3957 1.3957 0.8169 0.8169 0.7054 0.7054 0.7132 0.7132
0.3849 0.3849 0.3866 0.1324 0.2905 0.2905 0.2464 0.2464 0.2179 0.1892
0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.06762212
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400017.30752104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.50275596
PAW double counting = 62237.02778384 -60614.66479989
entropy T*S EENTRO = -0.01885403
eigenvalues EBANDS = -2473.83780652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80713904 eV
energy without entropy = -407.78828501 energy(sigma->0) = -407.80085437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.6284486E+00 (-0.5854706E-02)
number of electron 674.0000016 magnetization 23.4278808
augmentation part 199.9051057 magnetization 18.0223218
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.384510 electrons x Angstroem
Tr[quadrupol] -14401.666202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004325 eV
added-field ion interaction 13.851050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71897E+00 rms(broyden)= 0.71897E+00
rms(prec ) = 0.86900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
4.8176 2.2728 1.3987 1.3987 1.0163 1.0163 0.7066 0.7066 0.7129 0.7129
0.3848 0.3848 0.3876 0.1324 0.2833 0.2833 0.2488 0.2488 0.2173 0.1893
0.1831 0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.49890467
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400023.53233827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99888433
PAW double counting = 62240.96429141 -60618.69938617
entropy T*S EENTRO = -0.01380369
eigenvalues EBANDS = -2463.07582044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43558764 eV
energy without entropy = -408.42178395 energy(sigma->0) = -408.43098641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11779
total energy-change (2. order) :-0.2922239E+00 (-0.3809320E-02)
number of electron 674.0000016 magnetization 22.7939184
augmentation part 199.8905424 magnetization 17.8708078
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.370463 electrons x Angstroem
Tr[quadrupol] -14402.989567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004015 eV
added-field ion interaction 28.819589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68135E+00 rms(broyden)= 0.68134E+00
rms(prec ) = 0.81783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
4.9243 2.2916 1.3700 1.3700 1.3956 1.3956 0.7079 0.7079 0.7126 0.7126
0.3853 0.3853 0.3517 0.3517 0.3772 0.1324 0.2950 0.2542 0.2328 0.2192
0.1830 0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.46775367
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400029.67439462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74407198
PAW double counting = 62236.94675098 -60614.72261774
entropy T*S EENTRO = -0.01136696
eigenvalues EBANDS = -2471.90168937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72781155 eV
energy without entropy = -408.71644459 energy(sigma->0) = -408.72402256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.2417537E+00 (-0.1073745E-02)
number of electron 674.0000016 magnetization 19.6924425
augmentation part 199.8834528 magnetization 15.0468787
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.372202 electrons x Angstroem
Tr[quadrupol] -14403.663170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004053 eV
added-field ion interaction 36.728475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66120E+00 rms(broyden)= 0.66120E+00
rms(prec ) = 0.78633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
5.1826 2.3215 1.8131 1.8131 1.3862 1.3862 0.7086 0.7086 0.7131 0.7131
0.5276 0.5276 0.3844 0.3844 0.3858 0.1324 0.3008 0.3008 0.2527 0.2379
0.2183 0.1892 0.1844 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.37660196
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400032.63782158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51156470
PAW double counting = 62229.94605879 -60607.71098664
entropy T*S EENTRO = -0.01045311
eigenvalues EBANDS = -2476.86820985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96956521 eV
energy without entropy = -408.95911210 energy(sigma->0) = -408.96608084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14874
total energy-change (2. order) :-0.1182010E+01 (-0.1503092E-01)
number of electron 674.0000016 magnetization 12.6767822
augmentation part 199.8763620 magnetization 9.0956526
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216476 electrons x Angstroem
Tr[quadrupol] -14403.630211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction 14.256879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73385E+00 rms(broyden)= 0.73385E+00
rms(prec ) = 0.92145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
7.5141 2.3422 2.1901 2.1901 1.3977 1.3977 0.7247 0.7247 0.7639 0.7639
0.6715 0.6715 0.4968 0.3842 0.3842 0.3342 0.3342 0.1324 0.2844 0.2491
0.2360 0.2185 0.1892 0.1844 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.90768743
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400039.98860173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57520880
PAW double counting = 62190.15591650 -60567.86580359
entropy T*S EENTRO = -0.00412759
eigenvalues EBANDS = -2447.35553529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15157496 eV
energy without entropy = -410.14744736 energy(sigma->0) = -410.15019909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17063
total energy-change (2. order) :-0.1405358E+01 (-0.5552481E-01)
number of electron 674.0000016 magnetization 9.2650790
augmentation part 199.9017628 magnetization 7.3698371
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.095486 electrons x Angstroem
Tr[quadrupol] -14406.179289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 8.282879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56238E+00 rms(broyden)= 0.56237E+00
rms(prec ) = 0.65857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
9.9090 2.2550 2.2550 2.1980 1.4563 1.4563 0.8495 0.8495 0.7169 0.7169
0.6638 0.6151 0.6151 0.3842 0.3842 0.3876 0.3536 0.1324 0.2999 0.2530
0.2530 0.2359 0.2185 0.1892 0.1844 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.93479251
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400065.00033510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22040549
PAW double counting = 62106.21778344 -60483.98495465
entropy T*S EENTRO = 0.01573883
eigenvalues EBANDS = -2416.38404386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55693282 eV
energy without entropy = -411.57267165 energy(sigma->0) = -411.56217909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16451
total energy-change (2. order) :-0.1662073E+01 (-0.2357966E-01)
number of electron 674.0000016 magnetization 6.0076463
augmentation part 199.8998515 magnetization 4.7564189
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.020977 electrons x Angstroem
Tr[quadrupol] -14408.147358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.131165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42756E+00 rms(broyden)= 0.42755E+00
rms(prec ) = 0.45662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
12.5517 2.1841 2.1841 2.0248 1.6267 1.6267 0.8606 0.8606 0.7159 0.7159
0.6841 0.6841 0.5757 0.5332 0.3843 0.3843 0.3483 0.1324 0.3169 0.2793
0.2502 0.2361 0.2185 0.1892 0.1841 0.1919 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78333216
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400089.14091850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57406807
PAW double counting = 62090.51940254 -60468.52531983
entropy T*S EENTRO = 0.00905613
eigenvalues EBANDS = -2384.86230713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21900603 eV
energy without entropy = -413.22806217 energy(sigma->0) = -413.22202475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15793
total energy-change (2. order) :-0.1271215E+01 (-0.1483897E-01)
number of electron 674.0000016 magnetization 3.4156697
augmentation part 199.9049377 magnetization 2.7490076
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.050521 electrons x Angstroem
Tr[quadrupol] -14409.954754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.779461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34039E+00 rms(broyden)= 0.34037E+00
rms(prec ) = 0.41247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
14.8963 2.0496 2.0496 1.9668 1.7991 1.7991 0.8835 0.8835 0.7161 0.7161
0.6981 0.6981 0.5815 0.5815 0.3843 0.3843 0.3912 0.1324 0.3235 0.3235
0.2878 0.2481 0.2362 0.2185 0.1892 0.1844 0.1692 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87264373
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400110.19503968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33209051
PAW double counting = 62101.60176399 -60480.00808166
entropy T*S EENTRO = 0.00646613
eigenvalues EBANDS = -2358.52374431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49022077 eV
energy without entropy = -414.49668690 energy(sigma->0) = -414.49237615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14648
total energy-change (2. order) :-0.1887996E+00 (-0.7338252E-02)
number of electron 674.0000016 magnetization 2.2674671
augmentation part 199.9183843 magnetization 2.0925670
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.210583 electrons x Angstroem
Tr[quadrupol] -14411.007159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001297 eV
added-field ion interaction -10.098968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26081E+00 rms(broyden)= 0.26080E+00
rms(prec ) = 0.28925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
16.6205 2.2791 2.2791 2.0328 1.7842 1.7842 1.0241 1.0241 0.7186 0.7186
0.7861 0.7861 0.6502 0.5471 0.5471 0.3842 0.3842 0.3571 0.3367 0.1324
0.3010 0.2685 0.2476 0.2361 0.2185 0.1892 0.1844 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55191429
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400119.72799936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07536050
PAW double counting = 62093.75094531 -60472.31439179
entropy T*S EENTRO = 0.00453691
eigenvalues EBANDS = -2342.44306679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67902040 eV
energy without entropy = -414.68355731 energy(sigma->0) = -414.68053270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14956
total energy-change (2. order) :-0.7032323E+00 (-0.9570059E-02)
number of electron 674.0000016 magnetization 2.4132828
augmentation part 199.9271165 magnetization 2.4069665
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.286774 electrons x Angstroem
Tr[quadrupol] -14411.414223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002406 eV
added-field ion interaction -19.742295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27213E+00 rms(broyden)= 0.27213E+00
rms(prec ) = 0.31232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
17.6822 2.4920 2.4920 2.0074 1.7914 1.7914 1.2027 1.2027 0.7179 0.7179
0.7939 0.7939 0.6852 0.5786 0.5786 0.3843 0.3843 0.4149 0.3385 0.3385
0.1324 0.2907 0.2650 0.2475 0.2361 0.2185 0.1892 0.1844 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.90747922
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400123.31132235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35981226
PAW double counting = 62098.32234332 -60476.96485148
entropy T*S EENTRO = 0.00500492
eigenvalues EBANDS = -2329.12439908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38225267 eV
energy without entropy = -415.38725759 energy(sigma->0) = -415.38392097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14544
total energy-change (2. order) :-0.4627241E+00 (-0.6841983E-02)
number of electron 674.0000016 magnetization 2.4091120
augmentation part 199.9320207 magnetization 2.3290251
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.286763 electrons x Angstroem
Tr[quadrupol] -14411.326275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002406 eV
added-field ion interaction -22.308326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28787E+00 rms(broyden)= 0.28787E+00
rms(prec ) = 0.34842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
18.8673 2.4808 2.4808 1.9130 1.9130 1.7058 1.3412 1.3412 0.8194 0.8194
0.7166 0.7166 0.6163 0.6163 0.6087 0.4878 0.3843 0.3843 0.3489 0.3489
0.1324 0.2961 0.2749 0.2500 0.2185 0.2365 0.2316 0.1892 0.1844 0.1694
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.34144818
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400115.71848438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85870382
PAW double counting = 62117.91808373 -60496.70019877
entropy T*S EENTRO = 0.00541894
eigenvalues EBANDS = -2333.97362875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84497672 eV
energy without entropy = -415.85039565 energy(sigma->0) = -415.84678303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) :-0.1479195E+00 (-0.2446797E-02)
number of electron 674.0000016 magnetization 2.0723114
augmentation part 199.9601066 magnetization 1.9508709
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.264767 electrons x Angstroem
Tr[quadrupol] -14410.941512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002051 eV
added-field ion interaction -21.387140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25165E+00 rms(broyden)= 0.25165E+00
rms(prec ) = 0.30277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
19.9760 2.3888 2.3888 2.1414 2.1414 1.4354 1.4354 1.3934 0.8570 0.8570
0.7155 0.7155 0.6611 0.6611 0.5227 0.5227 0.3843 0.3843 0.4243 0.3576
0.1324 0.3174 0.2950 0.2648 0.2462 0.2360 0.2185 0.1892 0.1843 0.1692
0.1692 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.26298845
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400100.43683888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59795230
PAW double counting = 62131.96899604 -60510.95233087
entropy T*S EENTRO = 0.00342539
eigenvalues EBANDS = -2349.86076920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99289624 eV
energy without entropy = -415.99632163 energy(sigma->0) = -415.99403804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.1277277E+00 (-0.1326564E-02)
number of electron 674.0000016 magnetization 1.9058218
augmentation part 200.0011314 magnetization 1.8179170
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.242743 electrons x Angstroem
Tr[quadrupol] -14410.455566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001724 eV
added-field ion interaction -19.608112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18417E+00 rms(broyden)= 0.18417E+00
rms(prec ) = 0.21588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
20.9524 2.2800 2.2800 2.3267 2.3267 1.5410 1.5410 1.3384 0.9253 0.9253
0.7165 0.7165 0.7282 0.7282 0.5560 0.5560 0.5183 0.3843 0.3843 0.3587
0.3320 0.1324 0.3026 0.2788 0.2597 0.2476 0.2361 0.2185 0.1892 0.1844
0.1700 0.1700 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.04234407
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400081.47446990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32214527
PAW double counting = 62140.51738174 -60519.71716075
entropy T*S EENTRO = 0.00409166
eigenvalues EBANDS = -2370.23863659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12062399 eV
energy without entropy = -416.12471564 energy(sigma->0) = -416.12198787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.1566439E+00 (-0.9918994E-03)
number of electron 674.0000016 magnetization 1.8243554
augmentation part 200.0386671 magnetization 1.7376867
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.200069 electrons x Angstroem
Tr[quadrupol] -14409.794280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction -16.161001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14329E+00 rms(broyden)= 0.14329E+00
rms(prec ) = 0.16275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
21.2929 2.2458 2.2458 2.3718 2.3718 1.5560 1.5560 1.4110 0.9523 0.9523
0.7172 0.7172 0.7678 0.7678 0.5492 0.5492 0.5388 0.3843 0.3843 0.3641
0.3343 0.3343 0.1324 0.3013 0.2719 0.2185 0.2553 0.2360 0.2450 0.1892
0.1844 0.1696 0.1696 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.49000797
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400058.89101520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03403823
PAW double counting = 62144.46625156 -60523.81260613
entropy T*S EENTRO = 0.00357080
eigenvalues EBANDS = -2395.99119567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27726792 eV
energy without entropy = -416.28083872 energy(sigma->0) = -416.27845819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.9972687E-01 (-0.5122452E-03)
number of electron 674.0000016 magnetization 1.6353669
augmentation part 200.0635641 magnetization 1.5435982
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.159308 electrons x Angstroem
Tr[quadrupol] -14409.265494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000742 eV
added-field ion interaction -12.393111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12370E+00 rms(broyden)= 0.12370E+00
rms(prec ) = 0.14236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
21.7227 2.2260 2.2260 2.4368 2.4368 1.6075 1.4927 1.4927 0.9914 0.9914
0.8548 0.8548 0.7174 0.7174 0.5901 0.5901 0.5311 0.5311 0.3843 0.3843
0.3722 0.3528 0.1324 0.3126 0.2906 0.2644 0.2185 0.2476 0.2358 0.2358
0.1892 0.1844 0.1695 0.1695 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.25832611
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400040.85631502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84960582
PAW double counting = 62145.01532506 -60524.42548909
entropy T*S EENTRO = 0.00348268
eigenvalues EBANDS = -2417.64561086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37699479 eV
energy without entropy = -416.38047747 energy(sigma->0) = -416.37815568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.6899680E-01 (-0.4360714E-03)
number of electron 674.0000016 magnetization 1.5240863
augmentation part 200.0855656 magnetization 1.4500218
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.113728 electrons x Angstroem
Tr[quadrupol] -14408.698248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -8.507943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12051E+00 rms(broyden)= 0.12050E+00
rms(prec ) = 0.14332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
21.9043 2.5369 2.5369 2.2281 2.2281 1.7669 1.4899 1.4899 0.9816 0.9816
0.9238 0.9238 0.7169 0.7169 0.6274 0.6274 0.5476 0.5476 0.3843 0.3843
0.3844 0.3510 0.3219 0.1324 0.2948 0.2673 0.2513 0.2485 0.2361 0.2185
0.1892 0.1844 0.2039 0.1695 0.1695 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.14385845
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400022.42641899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70723335
PAW double counting = 62146.45076821 -60525.91057086
entropy T*S EENTRO = 0.00334961
eigenvalues EBANDS = -2439.83789188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44599159 eV
energy without entropy = -416.44934120 energy(sigma->0) = -416.44710812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.5181679E-01 (-0.5126692E-03)
number of electron 674.0000016 magnetization 1.4643171
augmentation part 200.1037559 magnetization 1.3854041
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.057564 electrons x Angstroem
Tr[quadrupol] -14407.936151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -4.134612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10534E+00 rms(broyden)= 0.10534E+00
rms(prec ) = 0.12806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
21.9150 2.7052 2.7052 2.2321 2.2321 1.8175 1.5476 1.5476 0.9779 0.9779
0.9927 0.9927 0.7166 0.7166 0.6847 0.6847 0.5448 0.5448 0.4813 0.3843
0.3843 0.3654 0.3401 0.1324 0.3117 0.2929 0.2657 0.2185 0.2489 0.2360
0.2385 0.1892 0.1844 0.1696 0.1696 0.1716 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51747095
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -400000.10164227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57638733
PAW double counting = 62151.30180010 -60530.81104946
entropy T*S EENTRO = 0.00281860
eigenvalues EBANDS = -2466.40727415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49780838 eV
energy without entropy = -416.50062698 energy(sigma->0) = -416.49874791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12334
total energy-change (2. order) :-0.1007054E+00 (-0.9817044E-03)
number of electron 674.0000016 magnetization 1.4299586
augmentation part 200.1262972 magnetization 1.3188832
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.030866 electrons x Angstroem
Tr[quadrupol] -14406.616928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.940726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80767E-01 rms(broyden)= 0.80765E-01
rms(prec ) = 0.98133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
21.8293 3.3001 2.2384 2.2384 2.3798 2.0094 1.6169 1.6169 1.2352 1.2352
0.9739 0.9739 0.7167 0.7167 0.7608 0.7608 0.5776 0.5489 0.5489 0.3843
0.3843 0.3911 0.3437 0.3437 0.1324 0.3081 0.2882 0.2649 0.2185 0.2481
0.2357 0.2372 0.1892 0.1844 0.1698 0.1698 0.1681 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59287749
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399964.15949378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36002585
PAW double counting = 62162.31576618 -60541.89859398
entropy T*S EENTRO = 0.00289087
eigenvalues EBANDS = -2508.23566690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59851374 eV
energy without entropy = -416.60140462 energy(sigma->0) = -416.59947737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13450
total energy-change (2. order) :-0.1268112E+00 (-0.2043899E-02)
number of electron 674.0000016 magnetization 1.1622048
augmentation part 200.1554814 magnetization 0.9949985
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.176153 electrons x Angstroem
Tr[quadrupol] -14404.318422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000908 eV
added-field ion interaction 9.498932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68664E-01 rms(broyden)= 0.68659E-01
rms(prec ) = 0.82787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
22.0344 4.6066 2.2544 2.2544 2.2465 2.2465 1.6693 1.4131 1.4131 1.2275
0.9614 0.9614 0.7168 0.7168 0.7770 0.7770 0.5701 0.5701 0.5757 0.5007
0.3843 0.3843 0.3706 0.3483 0.1324 0.3260 0.3045 0.2902 0.2639 0.2185
0.2480 0.2360 0.2365 0.1892 0.1844 0.1697 0.1697 0.1679 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.15020428
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399908.00061746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08553266
PAW double counting = 62175.59686800 -60555.23710654
entropy T*S EENTRO = 0.00228926
eigenvalues EBANDS = -2571.74617566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72532494 eV
energy without entropy = -416.72761420 energy(sigma->0) = -416.72608802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12147
total energy-change (2. order) :-0.4613503E-01 (-0.8135393E-03)
number of electron 674.0000016 magnetization 0.7531591
augmentation part 200.1764564 magnetization 0.6124954
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.256677 electrons x Angstroem
Tr[quadrupol] -14402.851111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001927 eV
added-field ion interaction 11.543649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51867E-01 rms(broyden)= 0.51865E-01
rms(prec ) = 0.58915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
22.2894 5.4704 2.2653 2.2653 2.3350 2.3350 1.8373 1.4125 1.4125 1.1482
0.9562 0.9562 0.7167 0.7167 0.7528 0.7528 0.7421 0.6599 0.5463 0.5463
0.3843 0.3843 0.3978 0.3511 0.3511 0.1324 0.3102 0.2961 0.2758 0.2640
0.2185 0.2479 0.2367 0.2354 0.1892 0.1844 0.1697 0.1697 0.1680 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19390099
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399874.94181822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94990967
PAW double counting = 62180.11183953 -60559.80403041
entropy T*S EENTRO = 0.00252083
eigenvalues EBANDS = -2606.70746289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77145997 eV
energy without entropy = -416.77398080 energy(sigma->0) = -416.77230025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) :-0.5798795E-01 (-0.5465753E-03)
number of electron 674.0000016 magnetization 0.4984900
augmentation part 200.1939877 magnetization 0.4221978
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.312161 electrons x Angstroem
Tr[quadrupol] -14401.556065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002851 eV
added-field ion interaction 11.244858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44842E-01 rms(broyden)= 0.44840E-01
rms(prec ) = 0.47382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
22.3518 6.1651 2.2720 2.2720 2.3193 2.3193 2.1685 1.4208 1.4208 1.0602
1.0602 0.9669 0.9669 0.7167 0.7167 0.7429 0.7429 0.6496 0.5583 0.5583
0.4983 0.3843 0.3843 0.3694 0.1324 0.3518 0.3346 0.3071 0.2877 0.2665
0.2185 0.2555 0.2475 0.2359 0.2359 0.1892 0.1844 0.1697 0.1697 0.1679
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.89418728
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399849.01893270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82632004
PAW double counting = 62183.40451428 -60563.15665868
entropy T*S EENTRO = 0.00231548
eigenvalues EBANDS = -2632.20487412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82944792 eV
energy without entropy = -416.83176340 energy(sigma->0) = -416.83021975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.2379880E-01 (-0.3034593E-03)
number of electron 674.0000016 magnetization 0.3146020
augmentation part 200.1981082 magnetization 0.2747244
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.344707 electrons x Angstroem
Tr[quadrupol] -14400.650855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003476 eV
added-field ion interaction 10.360281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52123E-01 rms(broyden)= 0.52122E-01
rms(prec ) = 0.60633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
22.4175 6.7782 2.2766 2.2766 2.4068 2.4068 2.4258 1.4555 1.4555 1.1039
1.1039 0.9976 0.9976 0.7167 0.7167 0.7762 0.7762 0.6697 0.5972 0.5617
0.5617 0.3843 0.3843 0.3902 0.3902 0.3516 0.1324 0.3227 0.3060 0.2900
0.2645 0.2185 0.2488 0.2443 0.2361 0.2352 0.1892 0.1844 0.1697 0.1697
0.1680 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.00898428
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399832.68247389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77477326
PAW double counting = 62189.81726305 -60569.62059063
entropy T*S EENTRO = 0.00208804
eigenvalues EBANDS = -2647.57697136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85324673 eV
energy without entropy = -416.85533477 energy(sigma->0) = -416.85394274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.6941908E-01 (-0.2691926E-03)
number of electron 674.0000016 magnetization 0.0333784
augmentation part 200.1920500 magnetization 0.0194335
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.356469 electrons x Angstroem
Tr[quadrupol] -14400.224239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003718 eV
added-field ion interaction 11.777350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41405E-01 rms(broyden)= 0.41404E-01
rms(prec ) = 0.48169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
22.9229 7.1953 2.5877 2.5877 2.5344 2.2756 2.2756 1.5485 1.5485 1.1534
1.1534 1.0211 1.0211 0.7168 0.7168 0.8046 0.8046 0.7480 0.7480 0.5544
0.5544 0.5377 0.3843 0.3843 0.3922 0.1324 0.3613 0.3417 0.3187 0.3023
0.2877 0.2645 0.2185 0.2481 0.2413 0.2364 0.2348 0.1892 0.1844 0.1697
0.1697 0.1680 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.42581235
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399825.41349237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70961808
PAW double counting = 62195.13247885 -60574.95378195
entropy T*S EENTRO = 0.00207210
eigenvalues EBANDS = -2656.24905338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92266581 eV
energy without entropy = -416.92473791 energy(sigma->0) = -416.92335651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.6920376E-01 (-0.2187674E-03)
number of electron 674.0000016 magnetization -0.1783848
augmentation part 200.1869338 magnetization -0.1383363
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.347013 electrons x Angstroem
Tr[quadrupol] -14400.863513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003523 eV
added-field ion interaction 25.960015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27007E-01 rms(broyden)= 0.27006E-01
rms(prec ) = 0.29063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
23.1236 7.0276 3.3878 2.2736 2.2736 2.3694 2.3694 1.5917 1.5917 1.2629
1.2629 1.0134 1.0134 0.7167 0.7167 0.8060 0.8060 0.7920 0.7920 0.5561
0.5561 0.5466 0.3843 0.3843 0.3953 0.3953 0.3444 0.3444 0.1324 0.3048
0.3024 0.2857 0.2642 0.2185 0.2481 0.2412 0.2360 0.2348 0.1892 0.1844
0.1697 0.1697 0.1680 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.60867214
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399825.92128235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65055399
PAW double counting = 62192.31205472 -60572.11380886
entropy T*S EENTRO = 0.00228632
eigenvalues EBANDS = -2669.95402606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99186957 eV
energy without entropy = -416.99415589 energy(sigma->0) = -416.99263168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.4629127E-01 (-0.1694949E-03)
number of electron 674.0000016 magnetization -0.0350964
augmentation part 200.1835969 magnetization 0.0452357
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.325575 electrons x Angstroem
Tr[quadrupol] -14400.576387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003101 eV
added-field ion interaction 17.556430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25894E-01 rms(broyden)= 0.25893E-01
rms(prec ) = 0.27220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
22.9146 6.4872 2.8345 2.2578 2.2578 2.0277 2.0277 1.2514 1.2514 1.2904
0.9361 0.9361 0.7216 0.7216 0.7874 0.5961 0.5961 0.5039 0.5039 0.5279
0.4221 0.3801 0.1335 0.3496 0.3226 0.3226 0.1640 0.1719 0.1692 0.1676
0.1844 0.1922 0.3081 0.2879 0.2792 0.2662 0.2287 0.2352 0.2406 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.20550881
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399829.03214741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61761553
PAW double counting = 62188.98040220 -60568.76187713
entropy T*S EENTRO = 0.00251547
eigenvalues EBANDS = -2658.47385883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03816084 eV
energy without entropy = -417.04067631 energy(sigma->0) = -417.03899933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.1498352E-01 (-0.2195798E-03)
number of electron 674.0000016 magnetization 0.1889231
augmentation part 200.1681543 magnetization 0.2336344
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.285734 electrons x Angstroem
Tr[quadrupol] -14400.797409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002389 eV
added-field ion interaction 12.850463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19980E-01 rms(broyden)= 0.19977E-01
rms(prec ) = 0.20988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
22.5723 7.2385 2.7963 2.2525 2.2525 2.2752 2.2752 1.3177 1.3177 1.0344
1.0344 1.0316 0.7273 0.7273 0.7294 0.6333 0.6333 0.5462 0.5462 0.5367
0.4191 0.4191 0.4047 0.1267 0.3450 0.3450 0.3217 0.1640 0.1716 0.1677
0.1693 0.1923 0.1844 0.3024 0.2832 0.2659 0.2618 0.2288 0.2479 0.2348
0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.50025379
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399840.37924043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65111055
PAW double counting = 62184.83475571 -60564.54117216
entropy T*S EENTRO = 0.00264187
eigenvalues EBANDS = -2642.54517420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05314436 eV
energy without entropy = -417.05578623 energy(sigma->0) = -417.05402498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.1763678E-01 (-0.1117649E-03)
number of electron 674.0000016 magnetization 0.2783954
augmentation part 200.1623108 magnetization 0.2648315
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.280874 electrons x Angstroem
Tr[quadrupol] -14400.693668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002308 eV
added-field ion interaction 11.793839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15198E-01 rms(broyden)= 0.15197E-01
rms(prec ) = 0.16400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
22.4398 8.5083 2.2557 2.2557 2.7241 2.4018 2.4018 1.3026 1.3026 1.2029
1.2029 0.7455 0.7455 0.8675 0.7906 0.7906 0.5448 0.5448 0.5765 0.5765
0.4305 0.4305 0.4161 0.1269 0.3476 0.3404 0.3404 0.1640 0.1716 0.1677
0.1692 0.1844 0.1923 0.3137 0.3027 0.2835 0.2287 0.2644 0.2589 0.2478
0.2349 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44371103
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399840.68505291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64691013
PAW double counting = 62184.79985510 -60564.48275832
entropy T*S EENTRO = 0.00254975
eigenvalues EBANDS = -2641.21967644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07078114 eV
energy without entropy = -417.07333090 energy(sigma->0) = -417.07163106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.3383681E-01 (-0.7071397E-04)
number of electron 674.0000016 magnetization 0.1915848
augmentation part 200.1605939 magnetization 0.1484966
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.281931 electrons x Angstroem
Tr[quadrupol] -14400.561215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002325 eV
added-field ion interaction 11.838235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12212E-01 rms(broyden)= 0.12212E-01
rms(prec ) = 0.12752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
22.5689 9.2368 2.2633 2.2633 2.6944 2.4150 2.4150 1.3968 1.3968 1.1937
1.1937 0.9902 0.7652 0.7652 0.8543 0.6466 0.6367 0.6367 0.5364 0.5364
0.5131 0.5131 0.4355 0.1300 0.3931 0.3362 0.3362 0.3400 0.1640 0.1719
0.1676 0.1692 0.1844 0.1921 0.3092 0.2932 0.2824 0.2656 0.2283 0.2348
0.2398 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48808897
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399838.48477578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61109490
PAW double counting = 62182.95075203 -60562.62421673
entropy T*S EENTRO = 0.00256525
eigenvalues EBANDS = -2643.47180711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10461795 eV
energy without entropy = -417.10718320 energy(sigma->0) = -417.10547303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.3766824E-01 (-0.3443117E-04)
number of electron 674.0000016 magnetization 0.0866374
augmentation part 200.1630216 magnetization 0.0577394
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.277883 electrons x Angstroem
Tr[quadrupol] -14400.506180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002259 eV
added-field ion interaction 11.668255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88675E-02 rms(broyden)= 0.88673E-02
rms(prec ) = 0.10438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
22.6570 9.9686 2.2601 2.2601 2.5896 2.4830 2.4830 1.4151 1.4151 1.3596
1.2050 1.2050 0.7633 0.7633 0.8592 0.5971 0.5971 0.6609 0.6609 0.6497
0.5086 0.5086 0.4359 0.4170 0.1309 0.3720 0.3394 0.3394 0.3275 0.1720
0.1692 0.1675 0.1640 0.1844 0.1920 0.3036 0.2852 0.2805 0.2655 0.2283
0.2348 0.2401 0.2473 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.31817520
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399837.11601339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56541962
PAW double counting = 62180.39088622 -60560.06586379
entropy T*S EENTRO = 0.00247741
eigenvalues EBANDS = -2644.66104798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14228620 eV
energy without entropy = -417.14476361 energy(sigma->0) = -417.14311200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.4059057E-01 (-0.3514409E-04)
number of electron 674.0000016 magnetization -0.0324574
augmentation part 200.1652635 magnetization -0.0427923
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.267798 electrons x Angstroem
Tr[quadrupol] -14400.510594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002098 eV
added-field ion interaction 11.244787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96056E-02 rms(broyden)= 0.96053E-02
rms(prec ) = 0.13757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
16.8791 6.6409 2.3610 2.3610 2.2336 2.2445 2.2445 1.5032 0.9718 0.9718
1.1079 0.9300 0.9300 0.8413 0.7127 0.7127 0.6758 0.5585 0.5585 0.4476
0.4476 0.4029 0.1399 0.3550 0.3254 0.3254 0.1641 0.1675 0.1685 0.1853
0.1753 0.2077 0.3002 0.3002 0.2743 0.2689 0.2344 0.2513 0.2408 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.89486883
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399837.05727110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51936769
PAW double counting = 62177.74191271 -60557.41585067
entropy T*S EENTRO = 0.00256278
eigenvalues EBANDS = -2644.29214752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18287676 eV
energy without entropy = -417.18543955 energy(sigma->0) = -417.18373103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.8358967E-02 (-0.1261338E-04)
number of electron 674.0000016 magnetization -0.0055700
augmentation part 200.1679491 magnetization 0.0098105
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.264654 electrons x Angstroem
Tr[quadrupol] -14400.515401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002049 eV
added-field ion interaction 10.323140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77895E-02 rms(broyden)= 0.77893E-02
rms(prec ) = 0.98878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
16.9011 7.4476 2.4483 2.4483 2.5255 2.5255 2.0113 2.0113 0.9264 0.9264
0.9765 0.9765 0.8933 0.8933 0.7415 0.7415 0.6947 0.5722 0.5722 0.4869
0.4869 0.4179 0.1236 0.3921 0.3542 0.1842 0.1641 0.1727 0.1674 0.1687
0.2098 0.3258 0.3166 0.2973 0.2973 0.2746 0.2681 0.2481 0.2345 0.2404
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97327037
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399837.43967950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50733072
PAW double counting = 62177.36209036 -60557.04503988
entropy T*S EENTRO = 0.00261262
eigenvalues EBANDS = -2642.97550093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19123573 eV
energy without entropy = -417.19384835 energy(sigma->0) = -417.19210660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9900
total energy-change (2. order) :-0.1370853E-01 (-0.1527887E-04)
number of electron 674.0000016 magnetization 0.0373328
augmentation part 200.1665835 magnetization 0.0429848
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.255944 electrons x Angstroem
Tr[quadrupol] -14400.566428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001916 eV
added-field ion interaction 9.983416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42227E-02 rms(broyden)= 0.42225E-02
rms(prec ) = 0.53191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
16.6757 8.8063 2.4105 2.4105 2.6742 2.6742 2.1594 1.9623 1.1434 1.1434
0.9212 0.9212 0.9124 0.9124 0.7371 0.7371 0.6992 0.5873 0.5873 0.5830
0.5324 0.4367 0.1210 0.3840 0.3840 0.3488 0.1842 0.1641 0.1728 0.1674
0.1686 0.2051 0.3176 0.3049 0.2949 0.2949 0.2750 0.2681 0.2497 0.2344
0.2428 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.63367965
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399839.10799467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49994490
PAW double counting = 62178.37298552 -60558.05622113
entropy T*S EENTRO = 0.00258710
eigenvalues EBANDS = -2640.97360616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20494426 eV
energy without entropy = -417.20753137 energy(sigma->0) = -417.20580663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9149
total energy-change (2. order) :-0.2452262E-02 (-0.7508564E-05)
number of electron 674.0000016 magnetization 0.0327175
augmentation part 200.1653124 magnetization 0.0279364
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.250778 electrons x Angstroem
Tr[quadrupol] -14400.619353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001840 eV
added-field ion interaction 9.781894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31184E-02 rms(broyden)= 0.31181E-02
rms(prec ) = 0.33210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
16.7152 9.2940 2.4154 2.4154 2.7247 2.7247 2.2321 1.9161 1.1892 1.1892
0.9236 0.9236 0.9280 0.9280 0.7405 0.7405 0.7162 0.7162 0.5977 0.5977
0.5059 0.3996 0.3996 0.1256 0.4036 0.3442 0.3393 0.3393 0.1843 0.1641
0.1733 0.1674 0.1686 0.2076 0.3084 0.2985 0.2895 0.2743 0.2672 0.2496
0.2344 0.2405 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43223431
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399840.69918846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50358621
PAW double counting = 62179.29563230 -60558.97860660
entropy T*S EENTRO = 0.00254953
eigenvalues EBANDS = -2639.18728433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20739653 eV
energy without entropy = -417.20994606 energy(sigma->0) = -417.20824637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7583
total energy-change (2. order) :-0.1268650E-02 (-0.2553162E-05)
number of electron 674.0000016 magnetization -0.0029678
augmentation part 200.1650573 magnetization -0.0075365
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.248096 electrons x Angstroem
Tr[quadrupol] -14400.606060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction 8.937070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24133E-02 rms(broyden)= 0.24131E-02
rms(prec ) = 0.25238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
16.8241 9.3698 2.4076 2.4076 2.7668 2.7668 2.2470 1.8328 1.8328 1.0614
1.0614 0.8777 0.8777 0.8960 0.8960 0.7471 0.7471 0.7116 0.5782 0.5782
0.5786 0.4438 0.4438 0.4015 0.1251 0.3784 0.3537 0.1843 0.1641 0.1674
0.1687 0.1731 0.2088 0.3260 0.3106 0.2992 0.2963 0.2751 0.2689 0.2571
0.2344 0.2494 0.2404 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58744868
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399841.39699685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50439899
PAW double counting = 62179.66703570 -60559.35139936
entropy T*S EENTRO = 0.00255458
eigenvalues EBANDS = -2637.64538743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20866518 eV
energy without entropy = -417.21121976 energy(sigma->0) = -417.20951670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7033
total energy-change (2. order) :-0.1281920E-02 (-0.1913183E-05)
number of electron 674.0000016 magnetization -0.0094932
augmentation part 200.1656019 magnetization -0.0072161
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.245811 electrons x Angstroem
Tr[quadrupol] -14400.619986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001768 eV
added-field ion interaction 8.854743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11815E-02 rms(broyden)= 0.11812E-02
rms(prec ) = 0.14613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
12.6103 7.9181 2.7846 2.7846 1.9308 1.9308 1.8109 1.8109 1.2824 1.0796
0.8350 0.8350 0.8597 0.8597 0.8135 0.8135 0.6855 0.5837 0.5410 0.5410
0.0949 0.4205 0.3796 0.1842 0.1641 0.1713 0.1692 0.1671 0.3515 0.3223
0.3223 0.3194 0.2975 0.2738 0.2686 0.2537 0.2486 0.2431 0.2380 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.50515549
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399841.73968086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50331329
PAW double counting = 62179.73507373 -60559.42233806
entropy T*S EENTRO = 0.00254277
eigenvalues EBANDS = -2637.21769397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20994710 eV
energy without entropy = -417.21248987 energy(sigma->0) = -417.21079469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6487
total energy-change (2. order) :-0.4394476E-03 (-0.7052104E-06)
number of electron 674.0000016 magnetization -0.0012838
augmentation part 200.1656610 magnetization 0.0022159
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.243677 electrons x Angstroem
Tr[quadrupol] -14401.008474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001737 eV
added-field ion interaction 16.048331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16029E-02 rms(broyden)= 0.16026E-02
rms(prec ) = 0.21306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
12.7011 7.9752 3.3648 2.4631 1.9521 1.9521 1.7828 1.7828 1.5571 1.1089
0.7888 0.7888 0.8831 0.8831 0.8810 0.7830 0.7830 0.5805 0.5805 0.5060
0.4588 0.0951 0.3961 0.3798 0.3511 0.1841 0.1641 0.1712 0.1692 0.1671
0.3250 0.3176 0.3033 0.2837 0.2714 0.2665 0.2542 0.2455 0.2346 0.2378
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.69877353
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399842.19889927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50395028
PAW double counting = 62179.81857164 -60559.50627823
entropy T*S EENTRO = 0.00255380
eigenvalues EBANDS = -2643.95273881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21038654 eV
energy without entropy = -417.21294035 energy(sigma->0) = -417.21123781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6449
total energy-change (2. order) :-0.3860575E-03 (-0.5795523E-06)
number of electron 674.0000016 magnetization 0.0003140
augmentation part 200.1654401 magnetization 0.0015738
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.241672 electrons x Angstroem
Tr[quadrupol] -14401.211522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001709 eV
added-field ion interaction 19.521529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10870E-02 rms(broyden)= 0.10868E-02
rms(prec ) = 0.15265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
12.8207 8.0370 3.5089 1.9591 1.9591 2.3144 2.0072 1.8325 1.8325 1.3025
0.7882 0.7882 0.8814 0.8814 0.8292 0.8292 0.7778 0.7778 0.5726 0.5335
0.5335 0.0961 0.4243 0.3802 0.1842 0.1641 0.1711 0.1692 0.1671 0.3466
0.3466 0.3216 0.3318 0.3003 0.2778 0.2702 0.2626 0.2541 0.2451 0.2414
0.2350 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.17199965
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399842.75916424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50524507
PAW double counting = 62179.86913516 -60559.55600140
entropy T*S EENTRO = 0.00254549
eigenvalues EBANDS = -2646.86821285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21077260 eV
energy without entropy = -417.21331809 energy(sigma->0) = -417.21162110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4934
total energy-change (2. order) :-0.3340168E-03 (-0.3379040E-06)
number of electron 674.0000016 magnetization -0.0008258
augmentation part 200.1654433 magnetization -0.0003140
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.240424 electrons x Angstroem
Tr[quadrupol] -14401.262195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001691 eV
added-field ion interaction 20.138093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55380E-03 rms(broyden)= 0.55330E-03
rms(prec ) = 0.74045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
12.8039 8.2315 3.8008 1.9697 1.9697 2.2734 2.2734 1.8285 1.8285 1.3955
0.7936 0.7936 0.9203 0.9203 0.8545 0.8545 0.7837 0.7837 0.5962 0.5508
0.5508 0.0973 0.4250 0.4181 0.3800 0.1843 0.1641 0.1711 0.1692 0.1671
0.3550 0.3280 0.3280 0.3219 0.3002 0.2747 0.2705 0.2540 0.2540 0.2448
0.2412 0.2326 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.78858136
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399843.15404811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50615683
PAW double counting = 62179.78844637 -60559.47426288
entropy T*S EENTRO = 0.00255425
eigenvalues EBANDS = -2647.09221496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21110662 eV
energy without entropy = -417.21366086 energy(sigma->0) = -417.21195803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3967
total energy-change (2. order) :-0.1866295E-03 (-0.1522619E-06)
number of electron 674.0000016 magnetization 0.0000602
augmentation part 200.1654249 magnetization 0.0006488
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.239705 electrons x Angstroem
Tr[quadrupol] -14401.236394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction 19.362683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32067E-03 rms(broyden)= 0.31983E-03
rms(prec ) = 0.37001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
12.8076 8.2999 3.8872 1.9783 1.9783 2.3635 2.3635 1.8007 1.8007 1.3981
1.1966 0.8098 0.8098 0.9060 0.9060 0.7749 0.7749 0.7211 0.7211 0.5759
0.5285 0.5285 0.0908 0.4205 0.1844 0.1641 0.1712 0.1692 0.1671 0.3859
0.3721 0.3551 0.3269 0.3269 0.3189 0.2991 0.2745 0.2690 0.2554 0.2510
0.2310 0.2444 0.2400 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.01318145
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399843.43440197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50658526
PAW double counting = 62179.73937281 -60559.42520561
entropy T*S EENTRO = 0.00255273
eigenvalues EBANDS = -2646.03705843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21129325 eV
energy without entropy = -417.21384598 energy(sigma->0) = -417.21214416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.6396132E-04 (-0.5271514E-07)
number of electron 674.0000016 magnetization 0.0015652
augmentation part 200.1654081 magnetization 0.0018845
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.239335 electrons x Angstroem
Tr[quadrupol] -14401.241591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001676 eV
added-field ion interaction 19.332779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22289E-03 rms(broyden)= 0.22175E-03
rms(prec ) = 0.26423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
11.3156 4.0264 4.0264 2.3911 1.6083 1.6083 1.9144 1.9144 1.4893 1.2318
1.2318 0.9035 0.9035 0.8449 0.8052 0.8052 0.7307 0.5793 0.5378 0.5034
0.4952 0.0846 0.4029 0.3739 0.1641 0.1702 0.1694 0.1672 0.3576 0.3507
0.3153 0.3126 0.2970 0.2765 0.2647 0.2257 0.2528 0.2455 0.2346 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.98328324
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399843.57828387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50676829
PAW double counting = 62179.65860396 -60559.34422948
entropy T*S EENTRO = 0.00255480
eigenvalues EBANDS = -2645.86373465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21135721 eV
energy without entropy = -417.21391201 energy(sigma->0) = -417.21220881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) :-0.6150618E-04 (-0.8511026E-07)
number of electron 674.0000016 magnetization -0.0004750
augmentation part 200.1653683 magnetization -0.0005527
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.238939 electrons x Angstroem
Tr[quadrupol] -14401.212259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001670 eV
added-field ion interaction 18.587915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16886E-03 rms(broyden)= 0.16734E-03
rms(prec ) = 0.19729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
11.3458 4.2571 4.2571 2.3574 2.3574 1.6438 1.6438 1.9194 1.3789 1.3789
1.2242 0.9642 0.9642 0.8104 0.8104 0.7771 0.7771 0.6213 0.5801 0.5307
0.5004 0.0845 0.4096 0.3886 0.3738 0.1641 0.1701 0.1694 0.1672 0.3518
0.3396 0.3157 0.3115 0.2972 0.2765 0.2646 0.2249 0.2527 0.2455 0.2346
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.23842488
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399843.78445704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50713174
PAW double counting = 62179.60309428 -60559.28877426
entropy T*S EENTRO = 0.00255448
eigenvalues EBANDS = -2644.91307330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21141872 eV
energy without entropy = -417.21397320 energy(sigma->0) = -417.21227021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3305
total energy-change (2. order) :-0.6156548E-04 (-0.5611968E-07)
number of electron 674.0000016 magnetization -0.0004074
augmentation part 200.1653872 magnetization -0.0000861
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.238633 electrons x Angstroem
Tr[quadrupol] -14401.180904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001666 eV
added-field ion interaction 17.852061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16572E-03 rms(broyden)= 0.16418E-03
rms(prec ) = 0.18928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
11.3642 4.3720 4.3720 2.4495 2.4495 1.6406 1.6406 1.9343 1.4730 1.4730
1.1217 1.1217 0.8977 0.8977 0.8202 0.8044 0.8044 0.6981 0.5788 0.5463
0.4921 0.0872 0.4522 0.3951 0.3747 0.1641 0.1700 0.1697 0.1672 0.3463
0.3518 0.2181 0.3149 0.3114 0.3058 0.2949 0.2766 0.2647 0.2517 0.2455
0.2340 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.50257497
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399843.92275959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50719831
PAW double counting = 62179.54573279 -60559.23168245
entropy T*S EENTRO = 0.00255181
eigenvalues EBANDS = -2644.03877665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21148028 eV
energy without entropy = -417.21403209 energy(sigma->0) = -417.21233089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2929
total energy-change (2. order) :-0.2889097E-04 (-0.3679782E-07)
number of electron 674.0000016 magnetization 0.0000224
augmentation part 200.1653739 magnetization 0.0002687
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.238457 electrons x Angstroem
Tr[quadrupol] -14401.183225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 17.838927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16975E-03 rms(broyden)= 0.16824E-03
rms(prec ) = 0.21608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
11.3647 4.5175 4.5175 2.9881 2.2853 1.5982 1.5982 1.9351 1.5957 1.5957
1.1714 1.1714 0.9226 0.9226 0.8322 0.8322 0.7607 0.7607 0.0892 0.5793
0.5628 0.5142 0.5006 0.4136 0.1706 0.1640 0.1681 0.1671 0.3781 0.3781
0.3520 0.3440 0.2142 0.3167 0.3114 0.2970 0.2318 0.2347 0.2455 0.2498
0.2636 0.2768 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.48944275
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399844.00094692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50731173
PAW double counting = 62179.54257834 -60559.22859000
entropy T*S EENTRO = 0.00255332
eigenvalues EBANDS = -2643.94753891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21150917 eV
energy without entropy = -417.21406250 energy(sigma->0) = -417.21236028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) :-0.1581823E-04 (-0.2923577E-07)
number of electron 674.0000016 magnetization -0.0003137
augmentation part 200.1653651 magnetization -0.0001963
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.238390 electrons x Angstroem
Tr[quadrupol] -14401.149170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction 17.122663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92732E-04 rms(broyden)= 0.89953E-04
rms(prec ) = 0.10519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
11.4632 4.6128 4.6128 3.2768 2.3125 1.6392 1.6392 1.9388 1.6080 1.6080
1.2289 1.2289 0.9391 0.9391 0.8278 0.8278 0.7941 0.7941 0.6206 0.5807
0.5441 0.5117 0.0961 0.4434 0.4016 0.3774 0.1706 0.1640 0.1674 0.1674
0.3612 0.3512 0.2021 0.3252 0.3159 0.3114 0.2966 0.2768 0.2645 0.2234
0.2348 0.2565 0.2454 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.77318062
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399844.06720332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50742666
PAW double counting = 62179.54206383 -60559.22810321
entropy T*S EENTRO = 0.00255188
eigenvalues EBANDS = -2643.16512197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21152499 eV
energy without entropy = -417.21407687 energy(sigma->0) = -417.21237562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2577
total energy-change (2. order) :-0.1079879E-04 (-0.1509896E-07)
number of electron 674.0000016 magnetization -0.0002148
augmentation part 200.1653630 magnetization -0.0000675
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.238308 electrons x Angstroem
Tr[quadrupol] -14401.149948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction 17.116751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89273E-04 rms(broyden)= 0.86386E-04
rms(prec ) = 0.11400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
11.5077 5.3443 4.1993 2.8798 2.1548 2.0009 1.6220 1.6220 1.3491 1.1277
1.1277 0.9205 0.9205 0.8639 0.7810 0.7228 0.6457 0.6187 0.6187 0.4912
0.1119 0.4123 0.4123 0.1641 0.1670 0.1701 0.3687 0.1958 0.2075 0.3493
0.3427 0.3246 0.3101 0.3031 0.2316 0.2767 0.2748 0.2523 0.2450 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.76726937
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399844.10045795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50746617
PAW double counting = 62179.53226557 -60559.21829883
entropy T*S EENTRO = 0.00255283
eigenvalues EBANDS = -2643.12601347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21153579 eV
energy without entropy = -417.21408862 energy(sigma->0) = -417.21238673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.4313995E-05 (-0.1663246E-07)
number of electron 674.0000016 magnetization -0.0002148
augmentation part 200.1653630 magnetization -0.0000675
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.238241 electrons x Angstroem
Tr[quadrupol] -14401.151222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction 17.111964 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.76248366
Ewald energy TEWEN = 350021.47304720
-Hartree energ DENC = -399844.13802624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50754645
PAW double counting = 62179.53122890 -60559.21726081
entropy T*S EENTRO = 0.00255233
eigenvalues EBANDS = -2643.08374492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21154010 eV
energy without entropy = -417.21409243 energy(sigma->0) = -417.21239088
--------------------------------------------------------------------------------------------------------
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 -74.0332 2 -74.0319 3 -74.0340 4 -74.0303 5 -74.0283
6 -74.0127 7 -74.0306 8 -74.0281 9 -74.0139 10 -74.0288
11 -74.0310 12 -74.0298 13 -74.0134 14 -74.0278 15 -74.0281
16 -74.0130 17 -74.5369 18 -74.5294 19 -74.5370 20 -74.5203
21 -74.5352 22 -74.5212 23 -74.5308 24 -74.5007 25 -74.5360
26 -74.5385 27 -74.5226 28 -74.5077 29 -74.5510 30 -74.5459
31 -74.5036 32 -74.5468 33 -74.5012 34 -74.4933 35 -74.5146
36 -74.5053 37 -74.5030 38 -74.5082 39 -74.5090 40 -74.5028
41 -74.5032 42 -74.5120 43 -74.5094 44 -74.5084 45 -74.5068
46 -74.5124 47 -74.5088 48 -74.5007 49 -74.0454 50 -73.9781
51 -74.3148 52 -73.9858 53 -73.9805 54 -74.0001 55 -73.9748
56 -74.0155 57 -73.9792 58 -73.9801 59 -73.9960 60 -74.0097
61 -74.0091 62 -73.9938 63 -74.0163 64 -74.0087 65 -41.5541
66 -41.3579 67 -40.1109 68 -40.8252 69 -78.2226 70 -77.3625
71 -75.7309 72 -75.9948 73 -94.1774
E-fermi : -0.3402 XC(G=0): -5.1660 alpha+bet : -5.3584
Fermi energy: -0.3402438446
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1758 1.00000
2 -22.5113 1.00000
3 -21.7054 1.00000
4 -20.3614 1.00000
5 -10.4762 1.00000
6 -10.2373 1.00000
7 -9.9673 1.00000
8 -9.7248 1.00000
9 -8.6151 1.00000
10 -8.1380 1.00000
11 -8.1329 1.00000
12 -8.1313 1.00000
13 -8.1273 1.00000
14 -8.1211 1.00000
15 -8.1198 1.00000
16 -7.8065 1.00000
17 -7.4860 1.00000
18 -7.4347 1.00000
19 -7.2261 1.00000
20 -7.1973 1.00000
21 -7.1932 1.00000
22 -7.1393 1.00000
23 -7.0539 1.00000
24 -7.0514 1.00000
25 -7.0505 1.00000
26 -7.0450 1.00000
27 -7.0430 1.00000
28 -7.0413 1.00000
29 -7.0399 1.00000
30 -7.0380 1.00000
31 -6.8747 1.00000
32 -6.5921 1.00000
33 -6.5887 1.00000
34 -6.5817 1.00000
35 -6.3026 1.00000
36 -6.2966 1.00000
37 -6.2959 1.00000
38 -6.2877 1.00000
39 -6.2867 1.00000
40 -6.2848 1.00000
41 -6.2832 1.00000
42 -6.2797 1.00000
43 -6.2785 1.00000
44 -6.2776 1.00000
45 -6.2773 1.00000
46 -6.2755 1.00000
47 -6.2744 1.00000
48 -6.2725 1.00000
49 -6.2688 1.00000
50 -6.1998 1.00000
51 -6.1896 1.00000
52 -6.1869 1.00000
53 -6.1606 1.00000
54 -6.1426 1.00000
55 -6.1316 1.00000
56 -6.1272 1.00000
57 -6.1229 1.00000
58 -6.1197 1.00000
59 -6.0832 1.00000
60 -6.0316 1.00000
61 -5.9392 1.00000
62 -5.9290 1.00000
63 -5.9248 1.00000
64 -5.9225 1.00000
65 -5.9191 1.00000
66 -5.9097 1.00000
67 -5.8304 1.00000
68 -5.8060 1.00000
69 -5.8034 1.00000
70 -5.7992 1.00000
71 -5.7973 1.00000
72 -5.7959 1.00000
73 -5.7414 1.00000
74 -5.4607 1.00000
75 -5.4530 1.00000
76 -5.4510 1.00000
77 -5.4498 1.00000
78 -5.4483 1.00000
79 -5.4458 1.00000
80 -5.3911 1.00000
81 -5.3689 1.00000
82 -5.3639 1.00000
83 -5.3068 1.00000
84 -5.2998 1.00000
85 -5.2962 1.00000
86 -5.2960 1.00000
87 -5.2952 1.00000
88 -5.2749 1.00000
89 -5.2603 1.00000
90 -5.2593 1.00000
91 -5.2549 1.00000
92 -5.2520 1.00000
93 -5.2478 1.00000
94 -5.2448 1.00000
95 -4.9785 1.00000
96 -4.8656 1.00000
97 -4.8534 1.00000
98 -4.8507 1.00000
99 -4.8472 1.00000
100 -4.8414 1.00000
101 -4.8154 1.00000
102 -4.7962 1.00000
103 -4.7946 1.00000
104 -4.7888 1.00000
105 -4.7865 1.00000
106 -4.7844 1.00000
107 -4.7833 1.00000
108 -4.7821 1.00000
109 -4.7777 1.00000
110 -4.7775 1.00000
111 -4.7737 1.00000
112 -4.7703 1.00000
113 -4.7295 1.00000
114 -4.6467 1.00000
115 -4.6407 1.00000
116 -4.6368 1.00000
117 -4.6341 1.00000
118 -4.6322 1.00000
119 -4.5681 1.00000
120 -4.3711 1.00000
121 -4.3607 1.00000
122 -4.3574 1.00000
123 -4.3528 1.00000
124 -4.3474 1.00000
125 -4.3459 1.00000
126 -4.3422 1.00000
127 -4.3391 1.00000
128 -4.3302 1.00000
129 -4.2757 1.00000
130 -4.2533 1.00000
131 -4.2473 1.00000
132 -4.2336 1.00000
133 -4.2038 1.00000
134 -4.1982 1.00000
135 -4.1876 1.00000
136 -4.1856 1.00000
137 -4.1823 1.00000
138 -4.1810 1.00000
139 -4.1520 1.00000
140 -4.0467 1.00000
141 -4.0387 1.00000
142 -4.0344 1.00000
143 -4.0310 1.00000
144 -4.0286 1.00000
145 -4.0240 1.00000
146 -4.0207 1.00000
147 -4.0163 1.00000
148 -3.9980 1.00000
149 -3.9115 1.00000
150 -3.9094 1.00000
151 -3.8162 1.00000
152 -3.8125 1.00000
153 -3.8077 1.00000
154 -3.8060 1.00000
155 -3.8016 1.00000
156 -3.7848 1.00000
157 -3.7303 1.00000
158 -3.7231 1.00000
159 -3.7196 1.00000
160 -3.5757 1.00000
161 -3.5613 1.00000
162 -3.5608 1.00000
163 -3.5580 1.00000
164 -3.5553 1.00000
165 -3.5464 1.00000
166 -3.4849 1.00000
167 -3.4730 1.00000
168 -3.4680 1.00000
169 -3.4653 1.00000
170 -3.4543 1.00000
171 -3.4490 1.00000
172 -3.4453 1.00000
173 -3.4427 1.00000
174 -3.3993 1.00000
175 -3.3949 1.00000
176 -3.3835 1.00000
177 -3.3745 1.00000
178 -3.3693 1.00000
179 -3.3677 1.00000
180 -3.3663 1.00000
181 -3.3640 1.00000
182 -3.3617 1.00000
183 -3.3599 1.00000
184 -3.3581 1.00000
185 -3.3572 1.00000
186 -3.3545 1.00000
187 -3.3496 1.00000
188 -3.3487 1.00000
189 -3.3433 1.00000
190 -3.3424 1.00000
191 -3.3392 1.00000
192 -3.3376 1.00000
193 -3.3229 1.00000
194 -3.2288 1.00000
195 -3.2248 1.00000
196 -3.2175 1.00000
197 -3.2153 1.00000
198 -3.2106 1.00000
199 -3.2092 1.00000
200 -3.1718 1.00000
201 -3.1641 1.00000
202 -3.1617 1.00000
203 -3.1498 1.00000
204 -3.1428 1.00000
205 -3.1380 1.00000
206 -3.1089 1.00000
207 -3.1022 1.00000
208 -3.0669 1.00000
209 -3.0643 1.00000
210 -3.0593 1.00000
211 -3.0411 1.00000
212 -3.0389 1.00000
213 -3.0350 1.00000
214 -3.0183 1.00000
215 -2.9940 1.00000
216 -2.9446 1.00000
217 -2.6634 1.00000
218 -2.6595 1.00000
219 -2.6581 1.00000
220 -2.6566 1.00000
221 -2.6541 1.00000
222 -2.6487 1.00000
223 -2.6386 1.00000
224 -2.5827 1.00000
225 -2.5806 1.00000
226 -2.5782 1.00000
227 -2.5746 1.00000
228 -2.5743 1.00000
229 -2.5704 1.00000
230 -2.5541 1.00000
231 -2.5503 1.00000
232 -2.5455 1.00000
233 -2.4726 1.00000
234 -2.4633 1.00000
235 -2.4380 1.00000
236 -2.3965 1.00000
237 -2.3923 1.00000
238 -2.3862 1.00000
239 -2.3846 1.00000
240 -2.3821 1.00000
241 -2.3730 1.00000
242 -2.3016 1.00000
243 -2.2850 1.00000
244 -2.2806 1.00000
245 -2.2760 1.00000
246 -2.2738 1.00000
247 -2.1798 1.00000
248 -2.0202 1.00000
249 -2.0121 1.00000
250 -2.0091 1.00000
251 -1.9909 1.00000
252 -1.9901 1.00000
253 -1.9885 1.00000
254 -1.9406 1.00000
255 -1.9261 1.00000
256 -1.9205 1.00000
257 -1.9095 1.00000
258 -1.8976 1.00000
259 -1.8934 1.00000
260 -1.8917 1.00000
261 -1.8905 1.00000
262 -1.8609 1.00000
263 -1.8600 1.00000
264 -1.8573 1.00000
265 -1.8552 1.00000
266 -1.8539 1.00000
267 -1.8486 1.00000
268 -1.7159 1.00000
269 -1.7127 1.00000
270 -1.7041 1.00000
271 -1.7036 1.00000
272 -1.6899 1.00000
273 -1.6731 1.00000
274 -1.6710 1.00000
275 -1.6281 1.00000
276 -1.6166 1.00000
277 -1.6119 1.00000
278 -1.6084 1.00000
279 -1.5888 1.00000
280 -1.5691 1.00000
281 -1.5674 1.00000
282 -1.5588 1.00000
283 -1.5553 1.00000
284 -1.5533 1.00000
285 -1.5511 1.00000
286 -1.5460 1.00000
287 -1.4447 1.00000
288 -1.4221 1.00000
289 -1.4218 1.00000
290 -1.4086 1.00000
291 -1.4061 1.00000
292 -1.4025 1.00000
293 -1.4002 1.00000
294 -1.3718 1.00000
295 -1.3052 1.00000
296 -1.3009 1.00000
297 -1.2887 1.00000
298 -1.1134 1.00000
299 -1.1082 1.00000
300 -1.0819 1.00000
301 -0.9119 1.00000
302 -0.9030 1.00000
303 -0.8819 1.00000
304 -0.8757 1.00000
305 -0.8730 1.00000
306 -0.8694 1.00000
307 -0.8276 1.00000
308 -0.8255 1.00000
309 -0.7923 1.00000
310 -0.6875 1.00000
311 -0.6808 1.00000
312 -0.6772 1.00000
313 -0.6718 1.00000
314 -0.6690 1.00000
315 -0.6045 1.00000
316 -0.5764 1.00000
317 -0.5671 1.00000
318 -0.5037 1.00002
319 -0.4791 1.00031
320 -0.4770 1.00038
321 -0.4695 1.00079
322 -0.3725 0.93899
323 -0.3624 0.83718
324 -0.3176 0.15739
325 -0.3148 0.12461
326 -0.3008 0.01289
327 -0.2994 0.00573
328 -0.2979 -0.00115
329 -0.2955 -0.01045
330 -0.2952 -0.01172
331 -0.2918 -0.02151
332 -0.2894 -0.02679
333 -0.2886 -0.02821
334 -0.2874 -0.03005
335 -0.2692 -0.03100
336 -0.2526 -0.01627
337 -0.2497 -0.01400
338 -0.2471 -0.01212
339 -0.0992 -0.00000
340 -0.0956 -0.00000
341 -0.0828 -0.00000
342 -0.0747 -0.00000
343 -0.0728 -0.00000
344 -0.0700 -0.00000
345 -0.0662 -0.00000
346 -0.0660 -0.00000
347 -0.0477 -0.00000
348 -0.0462 -0.00000
349 -0.0421 -0.00000
350 -0.0383 -0.00000
351 -0.0358 -0.00000
352 -0.0332 -0.00000
353 0.0999 -0.00000
354 0.2212 -0.00000
355 0.2234 -0.00000
356 0.2274 -0.00000
357 0.2492 -0.00000
358 0.2510 -0.00000
359 0.2619 -0.00000
360 0.3632 -0.00000
361 0.5968 -0.00000
362 0.6011 -0.00000
363 0.6541 -0.00000
364 1.7111 0.00000
365 1.7122 0.00000
366 1.7139 0.00000
367 1.7163 0.00000
368 1.7174 0.00000
369 1.7181 0.00000
370 1.9282 0.00000
371 1.9986 0.00000
372 2.0274 0.00000
373 2.0363 0.00000
374 2.0497 0.00000
375 2.0530 0.00000
376 2.0622 0.00000
377 2.0668 0.00000
378 2.1853 0.00000
379 2.2308 0.00000
380 2.2343 0.00000
381 2.2434 0.00000
382 2.2503 0.00000
383 2.2562 0.00000
384 2.2836 0.00000
385 2.3792 0.00000
386 2.3838 0.00000
387 2.4140 0.00000
388 2.4491 0.00000
389 2.7301 0.00000
390 2.7366 0.00000
391 2.7422 0.00000
392 3.3371 0.00000
393 3.3617 0.00000
394 3.3663 0.00000
395 3.3737 0.00000
396 3.3888 0.00000
397 3.4748 0.00000
398 4.0748 0.00000
399 4.1651 0.00000
400 4.2452 0.00000
401 4.3461 0.00000
402 4.3712 0.00000
403 4.4381 0.00000
404 4.6400 0.00000
405 5.1265 0.00000
406 5.1804 0.00000
407 5.1879 0.00000
408 5.2077 0.00000
409 5.2364 0.00000
410 5.2471 0.00000
411 5.2613 0.00000
412 5.3338 0.00000
413 5.4442 0.00000
414 5.5997 0.00000
415 5.6247 0.00000
416 5.6967 0.00000
417 5.7220 0.00000
418 5.7534 0.00000
419 5.7782 0.00000
420 5.9031 0.00000
421 5.9720 0.00000
422 6.0461 0.00000
423 6.0706 0.00000
424 6.1914 0.00000
425 6.2313 0.00000
426 6.2816 0.00000
427 6.3023 0.00000
428 6.3530 0.00000
429 6.3772 0.00000
430 6.5386 0.00000
431 6.6862 0.00000
432 6.7772 0.00000
433 6.7939 0.00000
434 6.8429 0.00000
435 6.8749 0.00000
436 6.9188 0.00000
437 7.0119 0.00000
438 7.0314 0.00000
439 7.0415 0.00000
440 7.0500 0.00000
441 7.1064 0.00000
442 7.2125 0.00000
443 7.2670 0.00000
444 7.3047 0.00000
445 7.3830 0.00000
446 7.4218 0.00000
447 7.4635 0.00000
448 7.4987 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1757 1.00000
2 -22.5112 1.00000
3 -21.7052 1.00000
4 -20.3613 1.00000
5 -10.4759 1.00000
6 -10.2372 1.00000
7 -9.7317 1.00000
8 -9.7169 1.00000
9 -9.0442 1.00000
10 -8.4364 1.00000
11 -8.4334 1.00000
12 -8.3757 1.00000
13 -7.8266 1.00000
14 -7.7175 1.00000
15 -7.5452 1.00000
16 -7.5427 1.00000
17 -7.4140 1.00000
18 -7.2500 1.00000
19 -7.2371 1.00000
20 -7.2075 1.00000
21 -7.2053 1.00000
22 -7.2022 1.00000
23 -7.0487 1.00000
24 -7.0263 1.00000
25 -6.9756 1.00000
26 -6.9488 1.00000
27 -6.8673 1.00000
28 -6.8635 1.00000
29 -6.8254 1.00000
30 -6.8028 1.00000
31 -6.7950 1.00000
32 -6.7038 1.00000
33 -6.6920 1.00000
34 -6.6591 1.00000
35 -6.5859 1.00000
36 -6.5809 1.00000
37 -6.5667 1.00000
38 -6.4775 1.00000
39 -6.4654 1.00000
40 -6.4616 1.00000
41 -6.4430 1.00000
42 -6.4380 1.00000
43 -6.3397 1.00000
44 -6.3341 1.00000
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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) -37.67613
E6 (eV) : -19.9063
E8 (eV) : -17.7699
% 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 385607.42236384834.02997************ -205.58969 353.21774 161.05406
Hartree395743.69633395143.67913************ -77.73183 230.86700 188.45268
E(xc) -2991.66502 -2992.41779 -3011.00051 -0.51702 0.46112 -0.17737
Local ************************799288.31428 255.11515 -576.03504 -360.36075
n-local 311.88528 311.02011 249.57363 -0.52164 0.73806 -0.91486
augment 3336.19050 3337.42689 3448.91615 1.36361 -0.90487 0.66646
Kinetic 9858.49981 9864.98818 10169.82106 27.98239 -8.06334 12.09786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64609 -39.58120 -26.57060 -0.00044 -0.01907 -0.03436
-------------------------------------------------------------------------------------
Total -63.41804 -62.63942 9.25475 0.10053 0.26159 0.78374
in kB -32.85416 -32.45079 4.79449 0.05208 0.13552 0.40602
external pressure = -20.17 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.813E+00 0.165E+00 0.287E+04 -.813E+00 -.159E+00 -.287E+04 -.331E-02 -.256E-02 -.112E+01 -.450E-03 -.412E-03 -.384E-04
0.589E+00 0.139E+00 0.105E+04 -.594E+00 -.156E+00 -.105E+04 -.235E-02 -.106E-01 -.229E+00 0.565E-04 0.126E-04 -.474E-03
-.196E+01 -.680E+00 0.105E+04 0.198E+01 0.686E+00 -.105E+04 -.605E-02 0.276E-02 -.214E+00 0.382E-03 -.300E-03 -.801E-03
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.803E-02 -.172E-01 -.165E+00 0.555E-03 0.151E-03 -.398E-03
0.201E+01 0.661E+00 0.105E+04 -.200E+01 -.673E+00 -.105E+04 0.464E-01 -.359E-01 -.762E-01 -.380E-03 -.277E-03 -.202E-03
0.545E+00 0.189E+01 0.105E+04 -.575E+00 -.188E+01 -.105E+04 0.111E-01 -.249E-01 -.224E+00 0.122E-03 0.212E-03 -.357E-03
0.323E+01 0.144E+01 0.105E+04 -.324E+01 -.142E+01 -.105E+04 -.170E-01 0.251E-01 -.977E-01 -.214E-03 -.189E-03 -.217E-04
-.145E+00 -.446E+00 0.105E+04 0.160E+00 0.478E+00 -.105E+04 0.535E-02 -.325E-01 -.224E+00 0.501E-04 0.701E-03 -.313E-03
-.196E+01 -.531E+00 0.105E+04 0.203E+01 0.578E+00 -.105E+04 0.229E-01 -.268E-02 -.201E+00 0.507E-04 0.468E-04 -.629E-03
-.263E+01 -.111E+01 0.106E+04 0.262E+01 0.114E+01 -.106E+04 0.191E-01 -.117E-01 -.237E+00 0.454E-03 -.521E-03 -.624E-03
-.824E+00 -.303E+01 0.105E+04 0.829E+00 0.302E+01 -.105E+04 0.105E-01 0.130E-01 -.248E+00 -.649E-04 0.425E-03 -.373E-03
0.251E+01 -.307E+00 0.106E+04 -.254E+01 0.298E+00 -.106E+04 -.346E-01 -.260E-01 -.110E+00 -.455E-03 -.543E-03 0.338E-04
0.192E+01 0.214E+00 0.105E+04 -.192E+01 -.263E+00 -.105E+04 0.443E-02 -.337E-01 -.218E+00 -.548E-03 0.207E-03 -.336E-03
-.294E+01 0.209E+01 0.105E+04 0.293E+01 -.208E+01 -.105E+04 0.294E-01 -.434E-01 -.254E+00 0.269E-03 -.194E-03 -.950E-03
-.441E+00 0.137E+01 0.105E+04 0.436E+00 -.135E+01 -.105E+04 0.227E-01 -.804E-02 -.227E+00 -.502E-04 0.102E-03 -.685E-03
0.142E+01 0.222E+01 0.106E+04 -.148E+01 -.219E+01 -.106E+04 -.765E-02 -.638E-02 -.224E+00 -.105E-03 -.435E-03 -.370E-03
-.121E+00 -.132E+01 0.105E+04 0.133E+00 0.133E+01 -.105E+04 -.136E-01 0.857E-03 -.236E+00 -.122E-03 0.599E-03 -.616E-03
0.215E+01 0.118E+02 -.759E+03 -.237E+01 -.117E+02 0.759E+03 0.226E+00 -.118E+00 0.112E+00 -.416E-03 -.349E-03 -.342E-03
0.111E+02 -.113E+02 -.772E+03 -.111E+02 0.111E+02 0.772E+03 0.191E-02 0.183E+00 0.183E+00 -.283E-03 -.448E-03 -.363E-03
0.148E+02 0.755E+01 -.786E+03 -.146E+02 -.739E+01 0.786E+03 -.269E+00 -.163E+00 0.511E-01 0.345E-03 -.144E-03 -.696E-03
0.554E+01 -.454E+01 -.779E+03 -.551E+01 0.453E+01 0.779E+03 -.251E-01 -.224E-02 0.437E+00 0.243E-03 -.557E-04 -.758E-03
-.191E+01 0.134E+02 -.776E+03 0.195E+01 -.134E+02 0.775E+03 -.466E-01 -.291E-01 0.528E+00 -.342E-03 0.161E-03 -.644E-03
-.627E+00 -.672E-01 -.788E+03 0.643E+00 0.658E-01 0.788E+03 -.872E-02 0.836E-02 0.459E+00 0.878E-04 0.217E-03 -.653E-03
0.408E+01 0.106E+02 -.777E+03 -.408E+01 -.105E+02 0.777E+03 -.317E-02 -.281E-02 0.435E+00 0.744E-04 0.413E-03 -.542E-03
0.470E+01 -.442E+01 -.781E+03 -.465E+01 0.441E+01 0.781E+03 -.447E-01 0.101E-01 0.526E+00 -.204E-03 -.916E-04 -.778E-03
-.106E+02 -.693E+01 -.779E+03 0.106E+02 0.693E+01 0.779E+03 0.102E-01 -.526E-02 0.446E+00 0.356E-03 0.277E-04 -.524E-03
-.124E+02 0.820E+01 -.757E+03 0.124E+02 -.826E+01 0.756E+03 0.420E-02 0.634E-01 0.537E+00 -.238E-03 -.328E-03 -.487E-03
-.599E+01 -.117E+02 -.751E+03 0.597E+01 0.117E+02 0.751E+03 0.183E-01 -.931E-02 0.409E+00 -.310E-03 -.363E-03 -.142E-03
-.363E+01 0.358E+01 -.778E+03 0.367E+01 -.361E+01 0.778E+03 -.348E-01 0.301E-01 0.530E+00 0.324E-03 -.104E-03 -.862E-03
-.515E+01 -.805E+01 -.784E+03 0.515E+01 0.803E+01 0.784E+03 -.977E-02 0.238E-01 0.450E+00 0.322E-03 0.497E-03 -.417E-03
0.171E+01 0.118E+01 -.783E+03 -.175E+01 -.114E+01 0.783E+03 0.346E-01 -.348E-01 0.520E+00 0.301E-03 0.329E-03 -.816E-03
0.104E+01 -.126E+02 -.774E+03 -.110E+01 0.126E+02 0.774E+03 0.621E-01 -.125E-01 0.544E+00 -.207E-03 0.177E-03 -.541E-03
-.397E+01 0.396E+01 -.792E+03 0.396E+01 -.396E+01 0.791E+03 0.141E-01 0.102E-01 0.375E+00 -.324E-04 0.593E-04 -.869E-03
-.380E+02 0.204E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.621E-01 0.747E+00 -.449E-03 -.286E-03 -.296E-03
0.447E+01 0.773E+02 -.256E+04 -.428E+01 -.777E+02 0.256E+04 -.207E+00 0.361E+00 0.972E+00 -.251E-03 0.323E-03 -.508E-03
0.583E+02 0.190E+02 -.244E+04 -.584E+02 -.191E+02 0.244E+04 0.116E+00 0.107E+00 0.197E+01 0.150E-03 -.231E-03 -.426E-03
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.137E-02 0.211E-01 0.695E+00 -.320E-03 0.182E-03 -.329E-03
0.104E+02 -.809E+02 -.253E+04 -.103E+02 0.813E+02 0.253E+04 -.193E+00 -.413E+00 0.805E+00 -.208E-03 -.428E-03 -.200E-03
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.167E-01 0.149E-01 0.924E+00 -.115E-03 -.940E-04 -.339E-03
0.420E+02 -.469E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.252E+00 0.729E+00 0.125E-03 -.300E-03 -.392E-03
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.765E-02 0.234E-01 0.940E+00 -.185E-03 0.137E-03 -.413E-03
0.319E+02 0.403E+02 -.260E+04 -.321E+02 -.406E+02 0.260E+04 0.207E+00 0.382E+00 0.120E+01 0.440E-03 0.214E-03 -.491E-03
0.353E+02 0.669E+01 -.260E+04 -.357E+02 -.668E+01 0.259E+04 0.395E+00 -.198E-01 0.106E+01 0.360E-03 -.382E-04 -.386E-03
-.614E+01 0.164E+02 -.263E+04 0.613E+01 -.164E+02 0.263E+04 0.224E-02 -.577E-02 0.973E+00 0.126E-03 0.145E-03 -.387E-03
-.519E+02 0.987E+01 -.258E+04 0.519E+02 -.986E+01 0.258E+04 -.604E-01 -.660E-02 0.828E+00 -.779E-04 -.883E-04 -.231E-03
-.548E+01 0.257E+01 -.263E+04 0.548E+01 -.264E+01 0.263E+04 -.296E-02 0.692E-01 0.982E+00 0.888E-04 0.391E-03 -.460E-03
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.570E-02 0.229E-01 0.572E+00 -.492E-04 -.473E-04 -.212E-03
-.798E+00 -.311E+02 -.262E+04 0.825E+00 0.311E+02 0.262E+04 -.250E-01 0.284E-01 0.949E+00 0.211E-03 0.114E-03 -.336E-03
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.146E-02 0.977E+00 0.134E-03 0.268E-04 -.367E-03
-.440E+02 0.919E+02 -.268E+03 0.478E+02 -.993E+02 0.266E+03 -.362E+01 0.719E+01 0.178E+01 -.200E-04 -.939E-05 -.169E-04
-.449E+02 -.649E+02 -.244E+03 0.488E+02 0.710E+02 0.239E+03 -.357E+01 -.562E+01 0.475E+01 -.173E-04 -.173E-04 -.151E-04
-.359E+02 0.743E+00 -.315E+03 0.426E+02 -.326E+00 0.316E+03 -.690E+01 -.403E+00 -.196E+01 -.404E-05 -.142E-04 -.201E-04
0.562E+02 -.767E+02 -.326E+03 -.601E+02 0.838E+02 0.328E+03 0.386E+01 -.710E+01 -.168E+01 -.674E-05 -.118E-04 -.141E-04
0.846E+01 0.317E+02 -.167E+04 -.372E+02 -.252E+02 0.169E+04 0.280E+02 -.663E+01 -.266E+02 -.128E-03 -.927E-04 -.130E-03
0.139E+03 0.638E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.576E+01 -.667E-04 -.834E-04 -.957E-04
-.325E+03 0.376E+02 -.145E+04 0.374E+03 -.418E+02 0.144E+04 -.485E+02 0.477E+01 0.552E+01 -.297E-04 -.628E-04 0.107E-03
0.137E+03 -.235E+03 -.143E+04 -.159E+03 0.275E+03 0.146E+04 0.226E+02 -.383E+02 -.224E+02 -.599E-04 -.144E-04 0.189E-03
0.945E+02 0.149E+03 -.145E+04 -.100E+03 -.159E+03 0.146E+04 0.592E+01 0.847E+01 -.202E+01 -.337E-04 -.686E-04 0.762E-04
-----------------------------------------------------------------------------------------------
-.141E+02 0.318E+00 0.372E+02 -.711E-13 -.114E-12 0.309E-10 0.141E+02 -.317E+00 -.372E+02 -.362E-03 -.361E-03 -.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08714 6.40118 29.05056 -0.007650 0.007284 -0.210060
9.70129 8.80154 29.05056 -0.001645 -0.003720 -0.212220
8.31545 6.40116 29.05061 0.004955 0.007148 -0.207905
6.92958 8.80153 29.05043 -0.002285 0.004109 -0.242291
12.47287 4.00072 29.05039 -0.011828 -0.003963 -0.203489
11.08689 1.60024 29.05029 -0.024262 -0.007345 -0.244024
9.70127 4.00078 29.05040 -0.002604 -0.001848 -0.240311
2.77188 1.60030 29.05042 -0.010827 -0.001012 -0.206100
15.24475 8.80176 29.05040 -0.002999 0.024758 -0.236188
13.85886 6.40135 29.05044 -0.005401 0.017225 -0.204640
12.47302 8.80156 29.05038 0.000077 0.005037 -0.238133
5.54374 6.40129 29.05054 0.001215 0.014754 -0.202913
8.31563 1.60028 29.05035 0.018654 -0.007801 -0.242268
6.92971 4.00074 29.05052 0.011223 -0.001036 -0.203893
5.54385 1.60029 29.05044 0.009389 -0.006812 -0.204392
4.15787 4.00078 29.05027 -0.003014 0.002390 -0.225317
12.47285 7.20103 2.26511 -0.006489 -0.027592 0.181129
11.08719 4.80101 2.26506 0.015772 0.008439 0.173903
9.70124 7.20117 2.26546 0.002731 -0.009961 0.230457
2.77240 4.80042 2.26606 0.050294 -0.047302 0.307339
5.54348 0.00004 2.26505 -0.019169 -0.007426 0.175856
4.15759 2.40101 2.26589 -0.022354 0.049669 0.286853
2.77209 0.00007 2.26499 0.020773 0.000269 0.163362
1.38676 2.40083 2.26553 0.091802 0.043740 0.242094
8.31544 4.80107 2.26503 0.007799 0.015033 0.162989
6.92969 7.20119 2.26503 0.016046 -0.003671 0.169269
5.54307 4.80053 2.26583 -0.057403 -0.035759 0.262193
4.15776 7.20056 2.26535 -0.002158 -0.081837 0.204642
9.70138 2.40012 2.26502 0.023125 -0.031280 0.170278
8.31558 0.00024 2.26507 0.017787 0.011789 0.171623
6.92897 2.40068 2.26529 -0.067020 0.023328 0.198186
11.08695 0.00023 2.26501 -0.001629 0.015722 0.157932
5.53390 3.19814 4.53490 0.001273 0.004742 0.016945
4.15994 5.58845 4.54076 0.002034 -0.002661 0.025400
2.78501 3.20194 4.54898 0.001547 0.001763 0.020376
12.47357 5.59685 4.52262 0.003733 -0.004503 0.036992
6.93567 0.79636 4.51611 -0.001213 0.006361 0.038815
11.09146 7.99607 4.52041 0.006311 0.006995 0.029354
4.15915 0.79099 4.52010 0.001159 0.010286 0.039235
13.86405 7.99714 4.51526 0.001844 0.000026 0.039054
9.70282 5.59332 4.52387 0.001296 -0.009289 0.027845
8.32206 3.18921 4.50998 -0.005706 -0.000781 0.039853
6.93411 5.60022 4.51659 -0.005995 -0.009403 0.037919
11.09210 3.19313 4.51585 -0.001113 -0.002331 0.041278
8.31601 7.99588 4.52183 -0.008119 0.006570 0.029956
1.38598 0.79733 4.51536 -0.001141 0.004654 0.035771
5.54218 8.00001 4.51304 -0.003389 -0.001181 0.040770
9.70380 0.79454 4.52672 0.001891 0.005394 0.029775
6.95769 3.98606 6.78182 -0.010342 0.013225 0.030481
5.55684 1.56498 6.81316 -0.008360 0.018380 0.000394
4.15980 3.98149 6.88474 0.009870 -0.005243 -0.144461
8.32316 1.58479 6.83363 0.000964 0.005245 -0.012215
5.55937 6.40889 6.81137 -0.005432 -0.026715 0.009150
15.24851 8.79105 6.82691 0.003665 0.008021 -0.022794
13.85132 6.40498 6.81984 0.007963 -0.014237 -0.010739
12.47896 8.78770 6.82410 -0.003843 -0.000495 -0.024138
2.76626 1.56614 6.81577 0.010095 0.017664 -0.003029
12.45465 3.99081 6.81993 0.018758 -0.001983 -0.011525
11.08946 1.58741 6.82641 -0.007806 -0.004514 -0.016768
9.70874 3.98796 6.82874 -0.009090 0.003437 -0.018719
9.70546 8.78237 6.82527 -0.004783 0.001113 -0.022440
8.32360 6.39103 6.83722 -0.007717 -0.009122 0.001207
6.93303 8.78821 6.82345 0.001946 -0.002462 -0.024971
11.08713 6.39082 6.82782 -0.001576 -0.001057 -0.022751
7.21848 3.38525 9.61097 0.170687 -0.192539 -0.037926
7.21479 4.89019 9.25231 0.304464 0.418030 -0.578218
5.18206 4.13982 9.39183 -0.243180 0.015577 -0.113110
3.78608 4.90540 9.32085 -0.010277 -0.014019 0.040242
6.77691 4.23229 9.83012 -0.702984 -0.150423 -1.817721
4.21801 4.05123 9.11701 -0.094957 -0.001596 0.089601
8.47859 4.46506 11.73086 0.295254 0.591275 0.175147
6.43853 5.70994 12.51470 0.046849 1.095904 -0.230695
7.03909 4.55305 11.90327 0.202516 -1.752434 2.502701
-----------------------------------------------------------------------------------
total drift: 0.000293 0.000483 0.002380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8876729097 eV
energy without entropy= -454.8902252403 energy(sigma->0) = -454.88852369
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.798
2 0.377 0.217 7.204 7.798
3 0.377 0.217 7.204 7.798
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 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
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 7.843
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.199 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 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 7.199 7.835
42 0.366 0.274 7.199 7.839
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 7.198 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 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.617 0.353 2.118
66 1.153 0.640 0.354 2.147
67 1.135 0.709 0.333 2.176
68 1.166 0.621 0.348 2.136
69 0.148 0.644 0.000 0.793
70 0.147 0.639 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.625 0.000 0.780
73 0.525 0.693 0.118 1.336
--------------------------------------------------
tot 29.46 21.54 462.37 513.37
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): 6488.800
User time (sec): 4946.109
System time (sec): 1542.691
Elapsed time (sec): 6490.816
Maximum memory used (kb): 215280.
Average memory used (kb): N/A
Minor page faults: 186927
Major page faults: 0
Voluntary context switches: 3338