iterations/neb3_max1_image04_iter19_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 2024.10.14 13:20:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.79
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.79
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.78 26 2.78
19 2.79
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.79
20 2.79
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.79
24 2.79
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.79
22 2.79
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 2.79 30 2.79
28 2.79
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.79
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.79
27 2.79
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.79
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79
20 2.79
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 10 2.78 1 2.78 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.77 16 2.79 8 2.79 15 2.79
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.79 5 2.79 35 2.79 6 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 26 2.77
25 2.77 16 2.79 14 2.79 12 2.79
28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 12 2.78 10 2.78 9 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.77
31 2.78 6 2.78 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.77
29 2.78 15 2.78 14 2.79 13 2.79
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.78 6 2.79 9 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 49 2.77 31 2.77 43 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 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.79 58 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 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 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 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 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 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 2.75 29 2.76 18 2.76 46 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 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 32 2.76 42 2.76 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 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 36 2.80 51 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 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 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 0.352 0.331- 69 0.98 66 1.57 67 2.19
66 0.396 0.511 0.318- 69 0.99 65 1.57 67 2.19 49 2.63
67 0.251 0.431 0.323- 70 1.01 68 1.59 66 2.19 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.389 0.440 0.336- 65 0.98 66 0.99
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.531 0.467 0.404-
72 0.284 0.596 0.430-
73 0.400 0.471 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666660970 0.666717240 0.999698990
0.416698510 0.916677550 0.999697270
0.416701260 0.666713790 0.999704320
0.166685490 0.916702140 0.999661570
0.916658260 0.416669040 0.999697510
0.916622440 0.166646690 0.999651940
0.666689060 0.416685740 0.999661890
0.166661500 0.166676090 0.999696310
0.916636100 0.916797570 0.999665780
0.916640940 0.666771730 0.999699680
0.666689140 0.916708480 0.999662570
0.166671440 0.666755030 0.999707280
0.666789120 0.166651820 0.999656480
0.416749570 0.416682300 0.999705410
0.416758220 0.166657670 0.999699890
0.166687590 0.416700240 0.999667040
0.750059010 0.749902110 0.078162830
0.750061810 0.500062720 0.078152570
0.500055700 0.749978860 0.078231950
0.000320990 0.499811760 0.078333260
0.499969000 0.999991380 0.078154450
0.249829750 0.250243930 0.078303480
0.250101670 0.000021050 0.078138730
0.000270420 0.250209000 0.078243560
0.500016980 0.500091410 0.078142450
0.250098020 0.749998870 0.078149460
0.249883030 0.499861290 0.078278580
0.000199050 0.749657500 0.078200050
0.750178880 0.249876490 0.078149760
0.750071430 0.000071330 0.078153540
0.499722170 0.250125620 0.078189590
0.999977110 0.000084220 0.078136940
0.332624250 0.333109970 0.156117780
0.084219050 0.582035970 0.156328840
0.084471750 0.333490710 0.156597230
0.833652620 0.582903860 0.155717330
0.584104470 0.082968570 0.155497730
0.584037340 0.832823570 0.155634370
0.333951860 0.082428210 0.155632190
0.834062000 0.832905560 0.155469860
0.583924750 0.582521110 0.155752610
0.584526930 0.332171080 0.155294930
0.333820240 0.583224050 0.155519350
0.834200020 0.332566670 0.155489570
0.333668210 0.832801270 0.155684610
0.083494800 0.083063250 0.155467230
0.083297750 0.833196440 0.155397260
0.833884480 0.082775440 0.155853850
0.419958140 0.415195620 0.233464800
0.419677500 0.163059840 0.234497430
0.167949010 0.414646560 0.236786850
0.668205070 0.165079290 0.235191360
0.167745360 0.667392160 0.234453040
0.917587870 0.915614950 0.234949610
0.915879100 0.667022690 0.234718490
0.667950640 0.915239310 0.234849730
0.167971190 0.163180390 0.234579830
0.915631290 0.415640920 0.234715080
0.917572560 0.165317840 0.234936340
0.668009640 0.415361210 0.235015060
0.418062370 0.914690990 0.234890900
0.417960640 0.665598970 0.235330720
0.167720060 0.915286470 0.234827620
0.667239840 0.665602540 0.234978640
0.475491610 0.351855060 0.330840960
0.396268240 0.510839250 0.317731230
0.251354000 0.431173670 0.323203290
0.086029700 0.510581040 0.320892630
0.388817420 0.439954690 0.336320900
0.168956780 0.421653660 0.313866570
0.530945660 0.466899750 0.403969390
0.283879450 0.595778630 0.430296180
0.399545900 0.471467510 0.412964850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 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)
0.66666097 0.66671724 0.99969899
0.41669851 0.91667755 0.99969727
0.41670126 0.66671379 0.99970432
0.16668549 0.91670214 0.99966157
0.91665826 0.41666904 0.99969751
0.91662244 0.16664669 0.99965194
0.66668906 0.41668574 0.99966189
0.16666150 0.16667609 0.99969631
0.91663610 0.91679757 0.99966578
0.91664094 0.66677173 0.99969968
0.66668914 0.91670848 0.99966257
0.16667144 0.66675503 0.99970728
0.66678912 0.16665182 0.99965648
0.41674957 0.41668230 0.99970541
0.41675822 0.16665767 0.99969989
0.16668759 0.41670024 0.99966704
0.75005901 0.74990211 0.07816283
0.75006181 0.50006272 0.07815257
0.50005570 0.74997886 0.07823195
0.00032099 0.49981176 0.07833326
0.49996900 0.99999138 0.07815445
0.24982975 0.25024393 0.07830348
0.25010167 0.00002105 0.07813873
0.00027042 0.25020900 0.07824356
0.50001698 0.50009141 0.07814245
0.25009802 0.74999887 0.07814946
0.24988303 0.49986129 0.07827858
0.00019905 0.74965750 0.07820005
0.75017888 0.24987649 0.07814976
0.75007143 0.00007133 0.07815354
0.49972217 0.25012562 0.07818959
0.99997711 0.00008422 0.07813694
0.33262425 0.33310997 0.15611778
0.08421905 0.58203597 0.15632884
0.08447175 0.33349071 0.15659723
0.83365262 0.58290386 0.15571733
0.58410447 0.08296857 0.15549773
0.58403734 0.83282357 0.15563437
0.33395186 0.08242821 0.15563219
0.83406200 0.83290556 0.15546986
0.58392475 0.58252111 0.15575261
0.58452693 0.33217108 0.15529493
0.33382024 0.58322405 0.15551935
0.83420002 0.33256667 0.15548957
0.33366821 0.83280127 0.15568461
0.08349480 0.08306325 0.15546723
0.08329775 0.83319644 0.15539726
0.83388448 0.08277544 0.15585385
0.41995814 0.41519562 0.23346480
0.41967750 0.16305984 0.23449743
0.16794901 0.41464656 0.23678685
0.66820507 0.16507929 0.23519136
0.16774536 0.66739216 0.23445304
0.91758787 0.91561495 0.23494961
0.91587910 0.66702269 0.23471849
0.66795064 0.91523931 0.23484973
0.16797119 0.16318039 0.23457983
0.91563129 0.41564092 0.23471508
0.91757256 0.16531784 0.23493634
0.66800964 0.41536121 0.23501506
0.41806237 0.91469099 0.23489090
0.41796064 0.66559897 0.23533072
0.16772006 0.91528647 0.23482762
0.66723984 0.66560254 0.23497864
0.47549161 0.35185506 0.33084096
0.39626824 0.51083925 0.31773123
0.25135400 0.43117367 0.32320329
0.08602970 0.51058104 0.32089263
0.38881742 0.43995469 0.33632090
0.16895678 0.42165366 0.31386657
0.53094566 0.46689975 0.40396939
0.28387945 0.59577863 0.43029618
0.39954590 0.47146751 0.41296485
position of ions in cartesian coordinates (Angst):
11.08711718 6.40151028 29.04366494
9.70145086 8.80151345 29.04361497
8.31581975 6.40147715 29.04381979
6.92971783 8.80174955 29.04257780
12.47268244 4.00066322 29.04362195
11.08629891 1.60006437 29.04229803
9.70139149 4.00082357 29.04258710
2.77171995 1.60034665 29.04358708
15.24487425 8.80266583 29.04270011
13.85892217 6.40203346 29.04368499
12.47324343 8.80181043 29.04260686
5.54399275 6.40187312 29.04390579
8.31645032 1.60011362 29.04242993
6.93031830 4.00079054 29.04385146
5.54441516 1.60016979 29.04369109
4.15800558 4.00096279 29.04273672
12.47287407 7.20021289 2.27081858
11.08793295 4.80137073 2.27052051
9.70153784 7.20094980 2.27282669
2.77424028 4.79896113 2.27576999
11.08650851 9.60145427 2.27057513
4.15705216 2.40272636 2.27490481
2.77296889 0.00020211 2.27011842
1.39001920 2.40239098 2.27316399
8.31586997 4.80164620 2.27022650
6.93039296 7.20114193 2.27043015
5.54138423 4.79943669 2.27418140
4.15789571 7.19786425 2.27189992
9.70233604 2.39919837 2.27043887
8.31636234 0.00068488 2.27054869
6.92692859 2.40159041 2.27159603
11.08711308 0.00080864 2.27006642
5.53435025 3.19836772 4.53559775
4.16021548 5.58843992 4.54172956
2.78521892 3.20202340 4.54952693
12.47392162 5.59677300 4.52396372
6.93583996 0.79662580 4.51758381
11.09187939 7.99638636 4.52155353
4.15942753 0.79143751 4.52149019
13.86433230 7.99717359 4.51677412
9.70309195 5.59309801 4.52498869
8.32196538 3.18935293 4.51169198
6.93410497 5.59984732 4.51821192
11.09225890 3.19315120 4.51734674
8.31593827 7.99617224 4.52301312
1.38615547 0.79753487 4.51669771
5.54229662 7.99996648 4.51466491
9.70405535 0.79477145 4.52792995
6.95765005 3.98651612 6.78271509
5.55683654 1.56562509 6.81271548
4.16060635 3.98124430 6.87922865
8.32343157 1.58501492 6.83287582
5.55943109 6.40799054 6.81142585
15.24887063 8.79131086 6.82585240
13.85186691 6.40444306 6.81913781
12.47908529 8.78770414 6.82295065
2.76686212 1.56678256 6.81510940
12.45559719 3.99079169 6.81903874
11.08946638 1.58730536 6.82546688
9.70869017 3.98810604 6.82775388
9.70555945 8.78243942 6.82414673
8.32360242 6.39077316 6.83692457
6.93334030 8.78815694 6.82230830
11.08735577 6.39080744 6.82669579
7.22221885 3.37834939 9.61172722
7.22519818 4.90484198 9.23085797
5.17692634 4.13992996 9.38983450
3.78418314 4.90236277 9.32270426
6.74964667 4.22424125 9.77093268
4.21062290 4.04852323 9.11858028
8.47477685 4.48295524 11.73628435
6.45001211 5.72039058 12.50114105
7.04328200 4.52681276 11.99762414
--------------------------------------------------------------------------------------------------------
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 4764 (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) : 0.4220662E+04 (-0.2538522E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.549004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866635
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400272.24897184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17008040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00118192
eigenvalues EBANDS = 2457.82070107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.66219479 eV
energy without entropy = 4220.66101287 energy(sigma->0) = 4220.66180082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326045E+04 (-0.3927602E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.549004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866635
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400272.24897184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17008040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00267219
eigenvalues EBANDS = -1868.22017007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.38253046 eV
energy without entropy = -105.37985826 energy(sigma->0) = -105.38163973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3211981E+03 (-0.3008047E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.549004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866635
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400272.24897184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17008040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01192204
eigenvalues EBANDS = -2189.43285591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58062206 eV
energy without entropy = -426.59254410 energy(sigma->0) = -426.58459608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8541859E+01 (-0.8421205E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.549004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003516 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866635
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400272.24897184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17008040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01622446
eigenvalues EBANDS = -2197.97901712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12248086 eV
energy without entropy = -435.13870532 energy(sigma->0) = -435.12788901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2956122E+00 (-0.2948896E+00)
number of electron 674.0000014 magnetization 69.8840125
augmentation part 188.3689235 magnetization 53.5945925
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.549004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10101E+02 rms(broyden)= 0.10101E+02
rms(prec ) = 0.10175E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866635
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400272.24897184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17008040
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01582113
eigenvalues EBANDS = -2198.27422604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.41809310 eV
energy without entropy = -435.43391423 energy(sigma->0) = -435.42336681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4671119E+02 (-0.1076011E+02)
number of electron 674.0000015 magnetization 67.0494802
augmentation part 199.5080207 magnetization 51.1949296
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.867746 electrons x Angstroem
Tr[quadrupol] -14389.196523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022029 eV
added-field ion interaction 15.720514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72947E+01 rms(broyden)= 0.72941E+01
rms(prec ) = 0.78165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.35066792
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399418.03381805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36664662
PAW double counting = 52187.76986546 -50479.96186273
entropy T*S EENTRO = 0.01742920
eigenvalues EBANDS = -2936.63444031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.70689870 eV
energy without entropy = -388.72432789 energy(sigma->0) = -388.71270843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.4276135E+03 (-0.4645067E+02)
number of electron 674.0000013 magnetization 65.5001476
augmentation part 181.1405048 magnetization 44.6860018
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.665118 electrons x Angstroem
Tr[quadrupol] -14397.289773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.299643 eV
added-field ion interaction -359.383921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15052E+02 rms(broyden)= 0.15051E+02
rms(prec ) = 0.20270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
1.0734 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 992.96861820
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400296.60316850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.53890173
PAW double counting = 56189.53958984 -54515.10449905
entropy T*S EENTRO = -0.00228195
eigenvalues EBANDS = -2069.07618676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.32041330 eV
energy without entropy = -816.31813135 energy(sigma->0) = -816.31965265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) : 0.3165540E+03 (-0.1210879E+02)
number of electron 674.0000015 magnetization 62.6822706
augmentation part 195.7417078 magnetization 50.5289472
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.485243 electrons x Angstroem
Tr[quadrupol] -14405.589241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180695 eV
added-field ion interaction 111.759409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92136E+01 rms(broyden)= 0.92132E+01
rms(prec ) = 0.10399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
1.4104 0.3338 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.23089631
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399996.25177698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26476743
PAW double counting = 58191.64306139 -56542.18082835
entropy T*S EENTRO = -0.01450434
eigenvalues EBANDS = -2499.87660467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.76637601 eV
energy without entropy = -499.75187167 energy(sigma->0) = -499.76154123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.8900067E+02 (-0.6780358E+01)
number of electron 674.0000015 magnetization 60.3005605
augmentation part 200.7886554 magnetization 48.1545293
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.082453 electrons x Angstroem
Tr[quadrupol] -14382.187850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -2.723816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55144E+01 rms(broyden)= 0.55142E+01
rms(prec ) = 0.71988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.6869 0.6328 0.3849 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92816746
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399359.18936913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90938293
PAW double counting = 60964.78567893 -59345.21136209
entropy T*S EENTRO = 0.00299592
eigenvalues EBANDS = -2908.40981219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76570497 eV
energy without entropy = -410.76870089 energy(sigma->0) = -410.76670361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) : 0.7788177E+01 (-0.4555758E+01)
number of electron 674.0000015 magnetization 58.6166026
augmentation part 199.7584422 magnetization 44.5663465
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.610660 electrons x Angstroem
Tr[quadrupol] -14410.746958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.199393 eV
added-field ion interaction -62.874514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48659E+01 rms(broyden)= 0.48654E+01
rms(prec ) = 0.69469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
1.8324 0.6807 0.3871 0.3871 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.57827603
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400017.36654108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89813058
PAW double counting = 61424.05896493 -59796.91238044
entropy T*S EENTRO = -0.00537897
eigenvalues EBANDS = -2189.64721249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.97752825 eV
energy without entropy = -402.97214928 energy(sigma->0) = -402.97573526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1986406E+02 (-0.2367842E+01)
number of electron 674.0000015 magnetization 56.8850625
augmentation part 199.4464516 magnetization 40.3003969
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.260957 electrons x Angstroem
Tr[quadrupol] -14423.601299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046517 eV
added-field ion interaction -49.179786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41532E+01 rms(broyden)= 0.41530E+01
rms(prec ) = 0.51185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
2.1211 0.7027 0.4135 0.4135 0.1277 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.42587931
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400294.63526794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.21131895
PAW double counting = 61918.17874213 -60292.31336507
entropy T*S EENTRO = -0.01626065
eigenvalues EBANDS = -1908.38312545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11346552 eV
energy without entropy = -383.09720487 energy(sigma->0) = -383.10804530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.9672058E+01 (-0.7731142E+00)
number of electron 674.0000015 magnetization 55.8660711
augmentation part 200.4868040 magnetization 39.6195661
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.309930 electrons x Angstroem
Tr[quadrupol] -14414.440879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002810 eV
added-field ion interaction -14.862016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26104E+01 rms(broyden)= 0.26096E+01
rms(prec ) = 0.32488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.0873 0.5807 0.5807 0.4106 0.4106 0.1270 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.78735641
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -400077.05228706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62466072
PAW double counting = 62708.94253427 -61092.44431475
entropy T*S EENTRO = -0.00108354
eigenvalues EBANDS = -2138.71688630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.44140706 eV
energy without entropy = -373.44032352 energy(sigma->0) = -373.44104588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.6329515E+00 (-0.3532728E+00)
number of electron 674.0000015 magnetization 55.1888632
augmentation part 200.8257294 magnetization 39.3476236
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.098741 electrons x Angstroem
Tr[quadrupol] -14408.482987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 3.851084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21412E+01 rms(broyden)= 0.21411E+01
rms(prec ) = 0.26239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.0814 0.5244 0.5244 0.4834 0.4834 0.1272 0.3264 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50298117
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399932.08763076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09989872
PAW double counting = 62586.31840185 -60969.50919852
entropy T*S EENTRO = -0.00199359
eigenvalues EBANDS = -2301.81543062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.07435856 eV
energy without entropy = -374.07236497 energy(sigma->0) = -374.07369403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) : 0.3996718E+00 (-0.1261931E+00)
number of electron 674.0000015 magnetization 53.7809268
augmentation part 200.8844325 magnetization 37.7107804
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.235248 electrons x Angstroem
Tr[quadrupol] -14404.932453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001619 eV
added-field ion interaction 9.877009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13553E+01 rms(broyden)= 0.13552E+01
rms(prec ) = 0.15277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.1038 0.7846 0.7846 0.5102 0.4356 0.4356 0.1271 0.2438 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52757205
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399858.31840036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.50536401
PAW double counting = 62547.00462989 -60929.90088090
entropy T*S EENTRO = -0.01089476
eigenvalues EBANDS = -2379.90068993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.67468681 eV
energy without entropy = -373.66379205 energy(sigma->0) = -373.67105522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.4602555E+01 (-0.1424533E+00)
number of electron 674.0000015 magnetization 51.5413123
augmentation part 201.0366070 magnetization 35.6779945
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.438933 electrons x Angstroem
Tr[quadrupol] -14399.400826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005636 eV
added-field ion interaction 27.596154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12149E+01 rms(broyden)= 0.12148E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
2.0826 1.0049 1.0049 0.5181 0.5181 0.3563 0.3563 0.1271 0.2502 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.24269973
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399744.92987082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92512356
PAW double counting = 62583.83673464 -60967.08834454
entropy T*S EENTRO = -0.00388857
eigenvalues EBANDS = -2511.67830911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.27724190 eV
energy without entropy = -378.27335333 energy(sigma->0) = -378.27594571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.5612881E+01 (-0.1440237E+00)
number of electron 674.0000015 magnetization 48.8177171
augmentation part 201.0174885 magnetization 33.4441410
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.727985 electrons x Angstroem
Tr[quadrupol] -14396.182091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015504 eV
added-field ion interaction 54.457344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13028E+01 rms(broyden)= 0.13028E+01
rms(prec ) = 0.15760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
1.7926 1.1979 1.1979 0.6774 0.6774 0.4093 0.4093 0.1271 0.2870 0.2571
0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.09402226
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399673.49013268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73099094
PAW double counting = 62568.77632691 -60950.83732688
entropy T*S EENTRO = -0.01916008
eigenvalues EBANDS = -2613.56345637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89012270 eV
energy without entropy = -383.87096262 energy(sigma->0) = -383.88373600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.4887606E+01 (-0.2025491E+00)
number of electron 674.0000015 magnetization 47.0382121
augmentation part 200.6368460 magnetization 32.3268260
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.929307 electrons x Angstroem
Tr[quadrupol] -14396.038292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025265 eV
added-field ion interaction 72.290041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96603E+00 rms(broyden)= 0.96600E+00
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.8039 1.8039 0.8240 0.6735 0.6735 0.5896 0.3727 0.3727 0.1271 0.2544
0.2326 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.91695846
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399675.60689003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81449533
PAW double counting = 62472.56289156 -60851.71861727
entropy T*S EENTRO = 0.00158347
eigenvalues EBANDS = -2634.16676388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77772917 eV
energy without entropy = -388.77931263 energy(sigma->0) = -388.77825699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.2453631E+01 (-0.5910001E-01)
number of electron 674.0000015 magnetization 45.3728383
augmentation part 200.5940628 magnetization 31.0447314
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.073736 electrons x Angstroem
Tr[quadrupol] -14394.528778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033729 eV
added-field ion interaction 54.692339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70005E+00 rms(broyden)= 0.69993E+00
rms(prec ) = 0.72798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.9269 1.9269 0.7997 0.7997 0.6562 0.6562 0.4050 0.4050 0.1271 0.3196
0.2483 0.2483 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.31079277
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399674.00971814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.03244554
PAW double counting = 62463.34440500 -60841.80328885
entropy T*S EENTRO = -0.00764039
eigenvalues EBANDS = -2619.51696902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.23135989 eV
energy without entropy = -391.22371950 energy(sigma->0) = -391.22881310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.2042439E+01 (-0.3318400E-01)
number of electron 674.0000015 magnetization 41.9063809
augmentation part 200.5261751 magnetization 28.0403223
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.069269 electrons x Angstroem
Tr[quadrupol] -14393.350181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033449 eV
added-field ion interaction 41.703555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68061E+00 rms(broyden)= 0.68057E+00
rms(prec ) = 0.75342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.0907 2.0907 0.7421 0.7421 0.7750 0.7750 0.6781 0.4007 0.4007 0.1271
0.3112 0.2548 0.2374 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.32228815
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399664.10847834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.37913489
PAW double counting = 62491.26175825 -60870.28769948
entropy T*S EENTRO = -0.01024295
eigenvalues EBANDS = -2616.24917240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27379868 eV
energy without entropy = -393.26355574 energy(sigma->0) = -393.27038437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.4087953E+01 (-0.1036556E+00)
number of electron 674.0000015 magnetization 38.2231612
augmentation part 200.5033011 magnetization 25.5795832
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.091283 electrons x Angstroem
Tr[quadrupol] -14393.298158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034840 eV
added-field ion interaction 58.842087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75101E+00 rms(broyden)= 0.75099E+00
rms(prec ) = 0.87361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.2513 2.2513 0.9932 0.9932 0.7299 0.6420 0.6420 0.3847 0.3847 0.3979
0.1271 0.3197 0.2502 0.2368 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.45942951
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399654.82585872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.46235928
PAW double counting = 62479.13199814 -60858.34057865
entropy T*S EENTRO = -0.01065506
eigenvalues EBANDS = -2643.65705899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.36175129 eV
energy without entropy = -397.35109623 energy(sigma->0) = -397.35819960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12160
total energy-change (2. order) :-0.3190503E+01 (-0.1113430E+00)
number of electron 674.0000015 magnetization 34.0945880
augmentation part 200.4145544 magnetization 22.7478579
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.047784 electrons x Angstroem
Tr[quadrupol] -14393.724829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032118 eV
added-field ion interaction 56.496621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69703E+00 rms(broyden)= 0.69702E+00
rms(prec ) = 0.80423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
2.9162 2.3607 1.1517 1.1517 0.6312 0.6312 0.6544 0.6544 0.3953 0.3953
0.1271 0.3342 0.1935 0.2462 0.2462 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.11668472
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399666.82698453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.36429560
PAW double counting = 62415.74582061 -60794.41302421
entropy T*S EENTRO = -0.01034887
eigenvalues EBANDS = -2630.94731059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.55225408 eV
energy without entropy = -400.54190520 energy(sigma->0) = -400.54880445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12437
total energy-change (2. order) :-0.3441640E+01 (-0.1244594E+00)
number of electron 674.0000015 magnetization 28.5006927
augmentation part 200.2444838 magnetization 18.6337448
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.937013 electrons x Angstroem
Tr[quadrupol] -14394.432441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025686 eV
added-field ion interaction 44.932417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62444E+00 rms(broyden)= 0.62443E+00
rms(prec ) = 0.71940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8391
4.3512 2.2626 1.2407 1.2407 0.6388 0.6388 0.7014 0.7014 0.3991 0.3991
0.3936 0.1271 0.2879 0.2601 0.2355 0.1942 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.55891279
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399688.60941607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.99311912
PAW double counting = 62324.63945114 -60702.51786470
entropy T*S EENTRO = -0.01666059
eigenvalues EBANDS = -2599.46004934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.99389445 eV
energy without entropy = -403.97723386 energy(sigma->0) = -403.98834092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12911
total energy-change (2. order) :-0.4321119E+01 (-0.1766596E+00)
number of electron 674.0000015 magnetization 25.1458182
augmentation part 200.0700959 magnetization 17.3485260
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.738905 electrons x Angstroem
Tr[quadrupol] -14395.932855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015973 eV
added-field ion interaction 35.432583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65189E+00 rms(broyden)= 0.65188E+00
rms(prec ) = 0.79761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
5.0803 2.2861 1.3154 1.3154 0.6589 0.6589 0.6701 0.6701 0.5336 0.3971
0.3971 0.1271 0.3044 0.3044 0.2415 0.2415 0.1935 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.06879253
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399717.98495627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.83057505
PAW double counting = 62215.23358043 -60592.47931300
entropy T*S EENTRO = -0.02435297
eigenvalues EBANDS = -2562.37795195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31501298 eV
energy without entropy = -408.29066002 energy(sigma->0) = -408.30689533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.1873227E+01 (-0.6500800E-01)
number of electron 674.0000015 magnetization 23.6030924
augmentation part 199.9718813 magnetization 17.3837660
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.632550 electrons x Angstroem
Tr[quadrupol] -14398.702250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011706 eV
added-field ion interaction 52.980191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62731E+00 rms(broyden)= 0.62731E+00
rms(prec ) = 0.75049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
5.1047 2.2906 1.3201 1.3201 0.6605 0.6605 0.6684 0.6684 0.5338 0.3970
0.3970 0.1271 0.3046 0.3046 0.2412 0.2412 0.1934 0.1921 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.62066776
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399747.28244955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35991563
PAW double counting = 62151.20035531 -60528.27782562
entropy T*S EENTRO = -0.02171679
eigenvalues EBANDS = -2551.20580041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18824048 eV
energy without entropy = -410.16652368 energy(sigma->0) = -410.18100154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.8033875E+00 (-0.1371670E-01)
number of electron 674.0000015 magnetization 24.8180657
augmentation part 199.9374021 magnetization 19.3530067
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.579396 electrons x Angstroem
Tr[quadrupol] -14400.113493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009821 eV
added-field ion interaction 58.900416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58761E+00 rms(broyden)= 0.58761E+00
rms(prec ) = 0.68832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
5.0921 2.2551 0.9196 1.3038 1.3038 0.6661 0.6661 0.7057 0.7057 0.6155
0.3961 0.3961 0.1271 0.3334 0.3163 0.2452 0.2452 0.2348 0.1936 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.54277706
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399763.20340696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65232914
PAW double counting = 62119.76097887 -60496.79476804
entropy T*S EENTRO = -0.02151210
eigenvalues EBANDS = -2541.34663917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99162801 eV
energy without entropy = -410.97011591 energy(sigma->0) = -410.98445731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) : 0.3337172E+00 (-0.4607697E-02)
number of electron 674.0000015 magnetization 26.0613762
augmentation part 199.9514595 magnetization 19.9668042
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.674258 electrons x Angstroem
Tr[quadrupol] -14399.946273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013300 eV
added-field ion interaction 74.579164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55249E+00 rms(broyden)= 0.55249E+00
rms(prec ) = 0.62857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
5.0487 2.2470 1.6702 1.2994 1.2994 0.7286 0.7286 0.6686 0.6686 0.6299
0.3961 0.3961 0.1271 0.3315 0.3315 0.2421 0.2421 0.2371 0.2371 0.1935
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.21804661
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399754.14211520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90122256
PAW double counting = 62142.95664040 -60520.00289932
entropy T*S EENTRO = -0.02526222
eigenvalues EBANDS = -2565.98215686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65791084 eV
energy without entropy = -410.63264861 energy(sigma->0) = -410.64949009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) : 0.2367888E+00 (-0.4506121E-02)
number of electron 674.0000015 magnetization 28.8540346
augmentation part 199.9642061 magnetization 22.0789350
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.751541 electrons x Angstroem
Tr[quadrupol] -14399.799844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016524 eV
added-field ion interaction 87.611940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51375E+00 rms(broyden)= 0.51375E+00
rms(prec ) = 0.57502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
5.0093 3.4993 2.2513 1.3057 1.3057 0.8134 0.8134 0.6596 0.6596 0.5891
0.5194 0.3967 0.3967 0.3713 0.1271 0.2915 0.2699 0.2458 0.2381 0.1936
0.1910 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.24759892
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399745.39146009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09157253
PAW double counting = 62161.38058825 -60538.42638904
entropy T*S EENTRO = -0.02567621
eigenvalues EBANDS = -2587.71596956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42112201 eV
energy without entropy = -410.39544580 energy(sigma->0) = -410.41256328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) : 0.3725813E+00 (-0.1068131E-01)
number of electron 674.0000015 magnetization 32.4493443
augmentation part 199.9897872 magnetization 24.2518287
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.774973 electrons x Angstroem
Tr[quadrupol] -14397.182927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017570 eV
added-field ion interaction 62.596730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56960E+00 rms(broyden)= 0.56960E+00
rms(prec ) = 0.67618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
5.9149 5.2111 2.2982 1.3585 1.3585 0.8986 0.8986 0.6450 0.6450 0.5875
0.5457 0.5457 0.3964 0.3964 0.1271 0.3347 0.3100 0.2494 0.2494 0.2370
0.1936 0.1885 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.23134202
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399725.73005958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60008081
PAW double counting = 62187.73480532 -60564.80861862
entropy T*S EENTRO = -0.01770903
eigenvalues EBANDS = -2582.47699481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04854069 eV
energy without entropy = -410.03083166 energy(sigma->0) = -410.04263768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) : 0.4952139E+00 (-0.9586899E-02)
number of electron 674.0000015 magnetization 27.4363966
augmentation part 199.9913507 magnetization 17.8826046
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.824874 electrons x Angstroem
Tr[quadrupol] -14395.429103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019906 eV
added-field ion interaction 51.860676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59708E+00 rms(broyden)= 0.59708E+00
rms(prec ) = 0.69022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
5.6555 2.7710 2.2669 1.3652 1.3652 1.0706 0.8894 0.8894 0.6497 0.6497
0.6456 0.5754 0.4719 0.3969 0.3969 0.1271 0.3294 0.3098 0.2499 0.2499
0.2369 0.1936 0.1886 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.49295252
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399711.90087156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36229061
PAW double counting = 62209.60185196 -60586.71502099
entropy T*S EENTRO = -0.01124005
eigenvalues EBANDS = -2585.80190244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55332675 eV
energy without entropy = -409.54208671 energy(sigma->0) = -409.54958007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12248
total energy-change (2. order) :-0.1067876E+01 (-0.1859485E-01)
number of electron 674.0000015 magnetization 17.5963693
augmentation part 199.9671704 magnetization 10.0109445
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.705705 electrons x Angstroem
Tr[quadrupol] -14398.191976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014570 eV
added-field ion interaction 65.424034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63553E+00 rms(broyden)= 0.63552E+00
rms(prec ) = 0.75863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
8.1177 2.7433 2.7433 2.2789 1.4380 1.4380 0.9258 0.9258 0.6484 0.6484
0.6757 0.5586 0.5586 0.3964 0.3964 0.1271 0.3435 0.3047 0.2725 0.2499
0.2499 0.2368 0.1936 0.1887 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.06164609
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399737.38237926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20273363
PAW double counting = 62162.31258252 -60539.37691499
entropy T*S EENTRO = -0.02199050
eigenvalues EBANDS = -2573.83549323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62120255 eV
energy without entropy = -410.59921205 energy(sigma->0) = -410.61387238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15351
total energy-change (2. order) :-0.1819217E+01 (-0.9997879E-01)
number of electron 674.0000015 magnetization 8.2615995
augmentation part 199.8610275 magnetization 4.8967698
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.198010 electrons x Angstroem
Tr[quadrupol] -14401.473189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction 8.904348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76499E+00 rms(broyden)= 0.76496E+00
rms(prec ) = 0.91660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
10.9379 3.0984 3.0984 2.3068 1.4448 1.4448 0.9329 0.9329 0.6480 0.6480
0.6268 0.6009 0.6009 0.3962 0.3962 0.1271 0.3500 0.3052 0.3052 0.2506
0.2506 0.2370 0.1936 0.1744 0.1898 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.55538340
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399808.80834845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69600778
PAW double counting = 62045.98743327 -60422.85980704
entropy T*S EENTRO = -0.00330633
eigenvalues EBANDS = -2446.42639534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44041951 eV
energy without entropy = -412.43711318 energy(sigma->0) = -412.43931740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14902
total energy-change (2. order) :-0.1173476E+01 (-0.5450883E-01)
number of electron 674.0000015 magnetization 4.0014895
augmentation part 199.7989292 magnetization 2.6194970
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.130681 electrons x Angstroem
Tr[quadrupol] -14406.389073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000500 eV
added-field ion interaction -4.317005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43540E+00 rms(broyden)= 0.43538E+00
rms(prec ) = 0.49075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
12.6725 3.0509 3.0509 2.2597 1.4545 1.4545 0.9074 0.9074 0.6479 0.6479
0.6408 0.6408 0.6234 0.3967 0.3967 0.3703 0.1271 0.3067 0.3067 0.2973
0.2489 0.2489 0.2370 0.1936 0.1886 0.1747 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33467775
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399880.49067896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54739084
PAW double counting = 61942.10705584 -60318.59414608
entropy T*S EENTRO = 0.01317455
eigenvalues EBANDS = -2361.94998253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61389539 eV
energy without entropy = -413.62706994 energy(sigma->0) = -413.61828691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13093
total energy-change (2. order) :-0.1252440E+01 (-0.1784370E-01)
number of electron 674.0000015 magnetization 5.4576263
augmentation part 199.8028232 magnetization 4.9543420
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.249684 electrons x Angstroem
Tr[quadrupol] -14409.140418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001824 eV
added-field ion interaction -6.758296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37480E+00 rms(broyden)= 0.37479E+00
rms(prec ) = 0.38777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
12.9423 2.9311 2.9311 2.1233 1.5462 1.5462 0.8471 0.8471 0.7138 0.7138
0.6566 0.6566 0.6142 0.4982 0.4982 0.3960 0.3960 0.3572 0.1271 0.2973
0.2973 0.2500 0.2500 0.2368 0.1936 0.1887 0.1748 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89206278
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399915.17533556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34174065
PAW double counting = 61936.37094624 -60313.02593819
entropy T*S EENTRO = 0.00593558
eigenvalues EBANDS = -2324.69435977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86633508 eV
energy without entropy = -414.87227066 energy(sigma->0) = -414.86831361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.3778216E+00 (-0.4424840E-02)
number of electron 674.0000015 magnetization 4.7027991
augmentation part 199.8407156 magnetization 3.9481781
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.216105 electrons x Angstroem
Tr[quadrupol] -14408.799576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction -13.586753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29108E+00 rms(broyden)= 0.29108E+00
rms(prec ) = 0.30582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
15.5440 3.0575 3.0575 1.8094 1.7903 1.7903 0.9487 0.9487 0.9098 0.9098
0.6480 0.6480 0.5916 0.5916 0.5692 0.3962 0.3962 0.1271 0.3538 0.3330
0.3011 0.2737 0.2498 0.2498 0.2368 0.1936 0.1887 0.1745 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.06406325
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399905.19105448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87155668
PAW double counting = 62003.59677235 -60381.00721265
entropy T*S EENTRO = 0.00645094
eigenvalues EBANDS = -2327.00334596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24415668 eV
energy without entropy = -415.25060761 energy(sigma->0) = -415.24630699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.6078585E+00 (-0.9335794E-02)
number of electron 674.0000015 magnetization 2.3346056
augmentation part 199.9187762 magnetization 1.7078138
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.269604 electrons x Angstroem
Tr[quadrupol] -14409.529377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002126 eV
added-field ion interaction -21.776690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27429E+00 rms(broyden)= 0.27429E+00
rms(prec ) = 0.30359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
17.6174 3.0325 3.0325 1.9384 1.9384 1.6355 1.0865 1.0865 0.8809 0.8809
0.6478 0.6478 0.6265 0.6265 0.5605 0.3965 0.3965 0.4186 0.1271 0.3462
0.3049 0.3049 0.2367 0.2543 0.2481 0.2481 0.1936 0.1887 0.1744 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.87336627
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399906.55942425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10606531
PAW double counting = 62045.89786553 -60424.23824961
entropy T*S EENTRO = 0.00528660
eigenvalues EBANDS = -2316.35553817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85201513 eV
energy without entropy = -415.85730173 energy(sigma->0) = -415.85377733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.2163830E+00 (-0.4741165E-02)
number of electron 674.0000015 magnetization 1.0618439
augmentation part 199.9583401 magnetization 0.9197563
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.364367 electrons x Angstroem
Tr[quadrupol] -14410.548450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003884 eV
added-field ion interaction -30.518100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24941E+00 rms(broyden)= 0.24941E+00
rms(prec ) = 0.29235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
19.2919 2.9588 2.9588 2.0522 2.0522 1.5668 1.2201 1.2201 0.9077 0.9077
0.6492 0.6492 0.6760 0.6760 0.5624 0.4843 0.3965 0.3965 0.1271 0.3468
0.3468 0.2939 0.2876 0.2495 0.2495 0.2370 0.2271 0.1936 0.1887 0.1744
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.13019816
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399912.13498947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73919406
PAW double counting = 62044.53085998 -60423.24625326
entropy T*S EENTRO = 0.00472548
eigenvalues EBANDS = -2301.51074629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06839814 eV
energy without entropy = -416.07312362 energy(sigma->0) = -416.06997330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.1902482E+00 (-0.2185710E-02)
number of electron 674.0000015 magnetization 0.9560837
augmentation part 199.9953812 magnetization 1.0716933
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.395439 electrons x Angstroem
Tr[quadrupol] -14410.727598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004575 eV
added-field ion interaction -34.300435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24386E+00 rms(broyden)= 0.24386E+00
rms(prec ) = 0.28787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
20.0456 2.9419 2.9419 2.1681 2.1681 1.4926 1.3159 1.3159 0.9107 0.9107
0.6498 0.6498 0.7004 0.7004 0.5752 0.3963 0.3963 0.4591 0.3872 0.3872
0.1271 0.3002 0.3002 0.2561 0.2492 0.2492 0.2367 0.1936 0.1887 0.1695
0.1742 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.34717222
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399905.09352120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41121094
PAW double counting = 62046.11036765 -60425.06198865
entropy T*S EENTRO = 0.00403990
eigenvalues EBANDS = -2304.39454037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25864630 eV
energy without entropy = -416.26268620 energy(sigma->0) = -416.25999294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.1472331E+00 (-0.1282236E-02)
number of electron 674.0000015 magnetization 1.5128809
augmentation part 200.0322574 magnetization 1.6410281
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.381892 electrons x Angstroem
Tr[quadrupol] -14410.332159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004267 eV
added-field ion interaction -33.125370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18186E+00 rms(broyden)= 0.18185E+00
rms(prec ) = 0.21648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
20.3626 2.9746 2.9746 2.2280 2.2280 1.4125 1.4125 1.4558 0.9068 0.9068
0.7489 0.7489 0.6502 0.6502 0.5779 0.5545 0.5545 0.3963 0.3963 0.3664
0.1271 0.3365 0.3011 0.2924 0.2368 0.2513 0.2469 0.2469 0.1936 0.1887
0.1745 0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.52254601
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399887.38559706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11085144
PAW double counting = 62058.28999961 -60437.48430146
entropy T*S EENTRO = 0.00343665
eigenvalues EBANDS = -2322.88142783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40587943 eV
energy without entropy = -416.40931608 energy(sigma->0) = -416.40702498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.1661373E+00 (-0.1127779E-02)
number of electron 674.0000015 magnetization 1.7838426
augmentation part 200.0605374 magnetization 1.7851558
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.333981 electrons x Angstroem
Tr[quadrupol] -14409.632240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003263 eV
added-field ion interaction -27.973057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14973E+00 rms(broyden)= 0.14973E+00
rms(prec ) = 0.18041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
20.9447 2.9289 2.9289 2.2931 2.2931 1.5209 1.5209 1.4419 0.9070 0.9070
0.9109 0.9109 0.6487 0.6487 0.6080 0.6080 0.5524 0.3964 0.3964 0.3860
0.1271 0.3384 0.3172 0.2963 0.2799 0.2489 0.2489 0.2367 0.2419 0.1936
0.1887 0.1744 0.1698 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.67586194
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399864.65430728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83372802
PAW double counting = 62068.42219181 -60447.74897931
entropy T*S EENTRO = 0.00339338
eigenvalues EBANDS = -2350.52251845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57201671 eV
energy without entropy = -416.57541008 energy(sigma->0) = -416.57314783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.1329555E+00 (-0.1402580E-02)
number of electron 674.0000015 magnetization 1.5621347
augmentation part 200.0979154 magnetization 1.4814375
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.253483 electrons x Angstroem
Tr[quadrupol] -14408.602843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001880 eV
added-field ion interaction -20.474544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13741E+00 rms(broyden)= 0.13741E+00
rms(prec ) = 0.17248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
21.3523 2.8620 2.8620 2.4191 2.4191 1.5556 1.4672 1.4672 1.0556 1.0556
0.8735 0.8735 0.6484 0.6484 0.6350 0.6350 0.5072 0.3964 0.3964 0.4017
0.3919 0.3919 0.1271 0.3010 0.3010 0.2668 0.2494 0.2494 0.2365 0.2401
0.1936 0.1887 0.1744 0.1698 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.17575860
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399830.94425933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55948458
PAW double counting = 62071.87031898 -60451.25556563
entropy T*S EENTRO = 0.00276262
eigenvalues EBANDS = -2391.53208521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70497219 eV
energy without entropy = -416.70773481 energy(sigma->0) = -416.70589306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.5596330E-01 (-0.8691002E-03)
number of electron 674.0000015 magnetization 1.4642776
augmentation part 200.1203608 magnetization 1.3909674
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.192510 electrons x Angstroem
Tr[quadrupol] -14407.722587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001084 eV
added-field ion interaction -14.975194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10461E+00 rms(broyden)= 0.10461E+00
rms(prec ) = 0.13098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
21.5799 2.8283 2.8283 2.6427 2.6427 2.0950 1.2949 1.2949 1.1893 1.1893
0.8725 0.8725 0.6492 0.6492 0.6889 0.6889 0.5209 0.5209 0.4851 0.3963
0.3963 0.1271 0.3529 0.3328 0.2973 0.2973 0.2583 0.2492 0.2492 0.2363
0.2388 0.1936 0.1887 0.1744 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.67590423
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399803.94265925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39000044
PAW double counting = 62071.17430461 -60450.57328400
entropy T*S EENTRO = 0.00271851
eigenvalues EBANDS = -2423.90653323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76093549 eV
energy without entropy = -416.76365400 energy(sigma->0) = -416.76184166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.1496454E+00 (-0.1045903E-02)
number of electron 674.0000015 magnetization 1.8977940
augmentation part 200.1460900 magnetization 1.7939897
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.108451 electrons x Angstroem
Tr[quadrupol] -14406.511707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -6.171295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65716E-01 rms(broyden)= 0.65713E-01
rms(prec ) = 0.75742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
21.4059 2.8148 2.8148 2.8143 2.8143 2.5994 1.3358 1.3358 1.1934 1.1934
0.8777 0.8777 0.6492 0.6492 0.7146 0.7146 0.5710 0.5710 0.5532 0.3963
0.3963 0.3577 0.3577 0.1271 0.3034 0.3034 0.2830 0.2519 0.2476 0.2476
0.2369 0.2353 0.1936 0.1887 0.1744 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48054347
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399769.57842562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11838510
PAW double counting = 62073.21079093 -60452.62178219
entropy T*S EENTRO = 0.00227572
eigenvalues EBANDS = -2466.94098145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91058085 eV
energy without entropy = -416.91285657 energy(sigma->0) = -416.91133942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.1523399E+00 (-0.1103517E-02)
number of electron 674.0000015 magnetization 1.8185048
augmentation part 200.1676951 magnetization 1.5751745
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.010716 electrons x Angstroem
Tr[quadrupol] -14404.715737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.545840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58699E-01 rms(broyden)= 0.58695E-01
rms(prec ) = 0.60232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
21.4334 2.8007 2.8007 2.8835 2.8835 2.9990 1.4589 1.4589 1.1660 1.1660
0.8666 0.8666 0.7746 0.7746 0.6491 0.6491 0.6374 0.6374 0.5105 0.3963
0.3963 0.3972 0.3972 0.3590 0.1271 0.3029 0.3029 0.2778 0.2486 0.2486
0.2476 0.2370 0.2345 0.1936 0.1887 0.1744 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19801888
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399729.09951343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86210519
PAW double counting = 62081.81801701 -60461.23857554
entropy T*S EENTRO = 0.00251600
eigenvalues EBANDS = -2514.02410208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06292077 eV
energy without entropy = -417.06543677 energy(sigma->0) = -417.06375944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.6863591E-01 (-0.6086856E-03)
number of electron 674.0000015 magnetization 0.8961330
augmentation part 200.1789071 magnetization 0.6258177
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.097731 electrons x Angstroem
Tr[quadrupol] -14403.229972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction 2.936913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54882E-01 rms(broyden)= 0.54881E-01
rms(prec ) = 0.55646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
21.9258 4.4177 2.8186 2.8186 2.5858 2.2402 2.2402 1.3993 1.2330 1.2330
0.8737 0.8737 0.8400 0.8400 0.6492 0.6492 0.7000 0.7000 0.5246 0.5246
0.3963 0.3963 0.4177 0.1271 0.3458 0.3458 0.3012 0.3012 0.2745 0.2484
0.2484 0.2471 0.2370 0.2340 0.1936 0.1887 0.1744 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58881605
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399698.50588912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72610979
PAW double counting = 62089.67646204 -60469.10583690
entropy T*S EENTRO = 0.00257365
eigenvalues EBANDS = -2546.93240538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13155668 eV
energy without entropy = -417.13413033 energy(sigma->0) = -417.13241456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.3694669E-01 (-0.8808982E-03)
number of electron 674.0000015 magnetization 0.3742004
augmentation part 200.1947602 magnetization 0.2531940
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.151208 electrons x Angstroem
Tr[quadrupol] -14401.905006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000669 eV
added-field ion interaction 4.092795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46827E-01 rms(broyden)= 0.46826E-01
rms(prec ) = 0.53680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
22.2241 5.3945 2.8292 2.8292 2.6930 2.4084 2.4084 1.3850 1.2716 1.2716
0.8741 0.8741 0.9063 0.9063 0.6492 0.6492 0.7129 0.7129 0.5854 0.5146
0.3963 0.3963 0.4645 0.1271 0.3591 0.3591 0.3113 0.3007 0.3007 0.2717
0.2483 0.2483 0.2469 0.2369 0.2338 0.1936 0.1887 0.1744 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74430862
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399668.85456014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60529331
PAW double counting = 62098.40032890 -60477.90960464
entropy T*S EENTRO = 0.00215108
eigenvalues EBANDS = -2577.57503370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16850337 eV
energy without entropy = -417.17065445 energy(sigma->0) = -417.16922040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.3772562E-01 (-0.4336486E-03)
number of electron 674.0000015 magnetization 0.4785473
augmentation part 200.2008172 magnetization 0.4526025
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.172597 electrons x Angstroem
Tr[quadrupol] -14401.238691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000872 eV
added-field ion interaction 4.156789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39158E-01 rms(broyden)= 0.39157E-01
rms(prec ) = 0.43240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
22.1434 6.0539 2.8227 2.8227 2.6358 2.5051 2.5051 1.2954 1.2954 1.3288
0.8753 0.8753 0.9486 0.9486 0.6491 0.6491 0.7643 0.6858 0.6858 0.3963
0.3963 0.4780 0.4780 0.4642 0.3562 0.3562 0.1271 0.3013 0.3013 0.2863
0.2649 0.2489 0.2489 0.2454 0.2370 0.2337 0.1936 0.1887 0.1744 0.1697
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80810011
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399654.69943787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53838619
PAW double counting = 62103.80130244 -60483.35504295
entropy T*S EENTRO = 0.00184221
eigenvalues EBANDS = -2591.71999233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20622900 eV
energy without entropy = -417.20807120 energy(sigma->0) = -417.20684307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.8474941E-01 (-0.3807340E-03)
number of electron 674.0000015 magnetization 0.4401513
augmentation part 200.1999263 magnetization 0.3900440
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.194334 electrons x Angstroem
Tr[quadrupol] -14400.704775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001105 eV
added-field ion interaction 4.680287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26569E-01 rms(broyden)= 0.26568E-01
rms(prec ) = 0.28189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
22.1774 7.2596 2.8206 2.8206 2.6134 2.6134 2.4202 1.4802 1.4802 1.2625
1.2625 0.8764 0.8764 0.9243 0.9243 0.6491 0.6491 0.6913 0.6913 0.5552
0.5105 0.5105 0.3963 0.3963 0.1271 0.3637 0.3619 0.3350 0.3008 0.3008
0.2771 0.2535 0.2486 0.2486 0.2457 0.2369 0.2338 0.1936 0.1887 0.1744
0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33136474
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399644.90268268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45321554
PAW double counting = 62109.15656627 -60488.72508813
entropy T*S EENTRO = 0.00197069
eigenvalues EBANDS = -2602.02493803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29097841 eV
energy without entropy = -417.29294910 energy(sigma->0) = -417.29163530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.9491177E-01 (-0.5495453E-03)
number of electron 674.0000015 magnetization 0.2438221
augmentation part 200.1963460 magnetization 0.1949176
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.217668 electrons x Angstroem
Tr[quadrupol] -14400.584212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction 14.983885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32899E-01 rms(broyden)= 0.32898E-01
rms(prec ) = 0.39078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
22.3227 7.8753 2.8215 2.8215 2.6753 2.6753 1.9712 1.9712 1.6232 1.2602
1.2602 0.8757 0.8757 0.9487 0.9487 0.6491 0.6491 0.6955 0.6955 0.5779
0.5054 0.5054 0.3963 0.3963 0.1271 0.3774 0.3565 0.3565 0.3037 0.2989
0.2989 0.1936 0.1887 0.2722 0.2477 0.2477 0.2489 0.2370 0.2370 0.2326
0.1744 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.63468117
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399636.31504360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36856626
PAW double counting = 62110.00266083 -60489.54633200
entropy T*S EENTRO = 0.00197399
eigenvalues EBANDS = -2620.95101001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38589017 eV
energy without entropy = -417.38786416 energy(sigma->0) = -417.38654817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.3672516E-01 (-0.1406200E-03)
number of electron 674.0000015 magnetization 0.0639081
augmentation part 200.1938374 magnetization 0.0508911
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.213187 electrons x Angstroem
Tr[quadrupol] -14400.258348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction 10.222911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24374E-01 rms(broyden)= 0.24374E-01
rms(prec ) = 0.28249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
22.4234 8.5431 2.8206 2.8206 2.7823 2.7823 2.2191 2.2191 1.4447 1.2763
1.2763 0.9802 0.9802 0.8752 0.8752 0.6491 0.6491 0.7024 0.7024 0.5918
0.5287 0.5287 0.4839 0.3963 0.3963 0.1271 0.3728 0.3604 0.3353 0.3007
0.3007 0.2768 0.2550 0.2487 0.2487 0.2440 0.2370 0.2337 0.1936 0.1887
0.1744 0.1697 0.1662 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87376378
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399634.28420487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33714134
PAW double counting = 62107.48926624 -60487.00948107
entropy T*S EENTRO = 0.00188122
eigenvalues EBANDS = -2618.24959516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42261534 eV
energy without entropy = -417.42449655 energy(sigma->0) = -417.42324241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.2749290E-01 (-0.1000089E-03)
number of electron 674.0000015 magnetization -0.0032586
augmentation part 200.1915789 magnetization 0.0158071
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.196913 electrons x Angstroem
Tr[quadrupol] -14400.136379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001134 eV
added-field ion interaction 7.679993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17316E-01 rms(broyden)= 0.17315E-01
rms(prec ) = 0.19959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
22.3016 8.2999 2.6660 2.6660 2.8259 2.2188 2.2188 1.3603 1.3603 1.2409
0.8743 0.8743 0.7623 0.7623 0.5821 0.5821 0.5812 0.5812 0.5284 0.5284
0.1191 0.4074 0.3677 0.3677 0.3127 0.3127 0.2956 0.2956 0.1663 0.1663
0.1700 0.1744 0.1960 0.1887 0.2732 0.2347 0.2413 0.2455 0.2455 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33104119
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399634.16405074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31537364
PAW double counting = 62104.73634874 -60484.23781702
entropy T*S EENTRO = 0.00193658
eigenvalues EBANDS = -2615.85155381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45010823 eV
energy without entropy = -417.45204482 energy(sigma->0) = -417.45075376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.1175236E-01 (-0.1041238E-03)
number of electron 674.0000015 magnetization 0.0598080
augmentation part 200.1820820 magnetization 0.0894561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.166120 electrons x Angstroem
Tr[quadrupol] -14400.295298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction 5.983361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19969E-01 rms(broyden)= 0.19967E-01
rms(prec ) = 0.28138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
22.1105 8.7358 2.6687 2.6687 2.8474 2.2303 2.2303 1.3647 1.3647 1.1419
0.8692 0.8692 0.8102 0.8102 0.5944 0.5944 0.6251 0.5902 0.5902 0.5145
0.5145 0.4350 0.1193 0.3757 0.3504 0.3178 0.3003 0.3003 0.3044 0.1744
0.1701 0.1668 0.1662 0.1960 0.1887 0.2746 0.2347 0.2512 0.2412 0.2446
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63473586
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399640.56713675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33305581
PAW double counting = 62098.57518252 -60478.01381374
entropy T*S EENTRO = 0.00200702
eigenvalues EBANDS = -2607.84450451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46186059 eV
energy without entropy = -417.46386761 energy(sigma->0) = -417.46252960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.1218056E-01 (-0.1884247E-04)
number of electron 674.0000015 magnetization 0.0466802
augmentation part 200.1789795 magnetization 0.0577807
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.163279 electrons x Angstroem
Tr[quadrupol] -14400.284588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000780 eV
added-field ion interaction 5.881050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17262E-01 rms(broyden)= 0.17262E-01
rms(prec ) = 0.24642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
22.1884 9.9062 2.6660 2.6660 2.8744 2.3042 2.3042 1.5621 1.5621 1.2014
1.2014 0.8815 0.8815 0.7619 0.7619 0.6127 0.6127 0.6501 0.5763 0.5763
0.4536 0.4536 0.1133 0.3961 0.3740 0.3515 0.3055 0.3055 0.3051 0.3051
0.1668 0.1662 0.1704 0.1744 0.1962 0.1887 0.2743 0.2340 0.2415 0.2487
0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53245199
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399641.08239676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32554333
PAW double counting = 62099.06241173 -60478.49484170
entropy T*S EENTRO = 0.00199033
eigenvalues EBANDS = -2607.23781326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47404115 eV
energy without entropy = -417.47603148 energy(sigma->0) = -417.47470459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) :-0.5649191E-01 (-0.8606948E-04)
number of electron 674.0000015 magnetization -0.0509134
augmentation part 200.1735038 magnetization -0.0502466
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.144982 electrons x Angstroem
Tr[quadrupol] -14400.367829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000615 eV
added-field ion interaction 5.222023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12156E-01 rms(broyden)= 0.12155E-01
rms(prec ) = 0.16766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
22.3723 10.3350 2.6383 2.6383 2.8843 2.4182 2.4182 1.6573 1.6573 1.1280
1.1280 0.8811 0.8811 0.8043 0.8043 0.6464 0.6464 0.6187 0.5924 0.5924
0.4704 0.4704 0.4370 0.1122 0.3732 0.3635 0.3272 0.3048 0.3048 0.3030
0.3030 0.1704 0.1667 0.1662 0.1744 0.1962 0.1887 0.2740 0.2339 0.2487
0.2447 0.2447 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87359068
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399643.85511517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27733255
PAW double counting = 62098.22210192 -60477.65013087
entropy T*S EENTRO = 0.00198260
eigenvalues EBANDS = -2603.81890797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53053305 eV
energy without entropy = -417.53251566 energy(sigma->0) = -417.53119392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) :-0.2977109E-01 (-0.1954057E-04)
number of electron 674.0000015 magnetization -0.0774569
augmentation part 200.1752750 magnetization -0.0587609
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.134274 electrons x Angstroem
Tr[quadrupol] -14400.439894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction 5.236952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12980E-01 rms(broyden)= 0.12980E-01
rms(prec ) = 0.18028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
22.3925 10.6082 2.6611 2.6611 2.9261 2.5798 2.5798 1.7235 1.7235 1.1419
1.1419 0.8939 0.8939 0.9149 0.9149 0.6760 0.6760 0.5902 0.5902 0.5876
0.5876 0.4624 0.4624 0.1117 0.3922 0.3731 0.3622 0.3038 0.3038 0.3144
0.3095 0.1702 0.1667 0.1662 0.1744 0.1887 0.1962 0.2846 0.2738 0.2340
0.2420 0.2445 0.2445 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88860741
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399644.86055352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24763407
PAW double counting = 62096.49294733 -60475.92475213
entropy T*S EENTRO = 0.00202338
eigenvalues EBANDS = -2602.82482389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56030415 eV
energy without entropy = -417.56232753 energy(sigma->0) = -417.56097861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.1828159E-01 (-0.1456114E-04)
number of electron 674.0000015 magnetization -0.0407944
augmentation part 200.1771556 magnetization -0.0167468
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.123816 electrons x Angstroem
Tr[quadrupol] -14400.499675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction 4.829073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13546E-01 rms(broyden)= 0.13546E-01
rms(prec ) = 0.19159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
18.0119 7.1091 2.6454 2.6454 2.5805 2.2434 2.2434 1.3221 1.3221 1.1974
1.1499 0.8861 0.8861 0.8188 0.8188 0.6325 0.6325 0.5719 0.5719 0.0866
0.4484 0.4484 0.4226 0.3834 0.3422 0.1745 0.1705 0.1662 0.1662 0.1887
0.3088 0.3058 0.2986 0.2212 0.2745 0.2338 0.2616 0.2433 0.2472 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48080687
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399646.15404620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22999033
PAW double counting = 62095.70032685 -60475.14055802
entropy T*S EENTRO = 0.00208086
eigenvalues EBANDS = -2601.11579961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57858574 eV
energy without entropy = -417.58066659 energy(sigma->0) = -417.57927936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.7447073E-02 (-0.1110948E-04)
number of electron 674.0000015 magnetization 0.0020784
augmentation part 200.1783367 magnetization 0.0172906
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.116460 electrons x Angstroem
Tr[quadrupol] -14400.607081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 4.889656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78475E-02 rms(broyden)= 0.78472E-02
rms(prec ) = 0.11174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
17.8180 8.6056 2.6332 2.6332 2.4375 2.4375 2.4034 1.4737 1.2998 1.2998
1.0455 0.8868 0.8868 0.9030 0.6983 0.6983 0.6344 0.6344 0.6198 0.5309
0.0854 0.4481 0.4481 0.4203 0.3617 0.3361 0.1745 0.1711 0.1662 0.1665
0.1887 0.3048 0.3048 0.3005 0.2206 0.2745 0.2330 0.2543 0.2434 0.2477
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54144131
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399648.12274340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22332238
PAW double counting = 62096.40584734 -60475.86391336
entropy T*S EENTRO = 0.00206548
eigenvalues EBANDS = -2599.19066575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58603281 eV
energy without entropy = -417.58809829 energy(sigma->0) = -417.58672130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) :-0.7632093E-02 (-0.1258867E-04)
number of electron 674.0000015 magnetization 0.0228404
augmentation part 200.1768208 magnetization 0.0266535
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.109632 electrons x Angstroem
Tr[quadrupol] -14400.690288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction 4.930073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34821E-02 rms(broyden)= 0.34816E-02
rms(prec ) = 0.45415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
17.7321 9.7074 2.6128 2.6128 2.5084 2.5084 2.3017 1.5910 1.3188 1.3188
0.8687 0.8687 0.9482 0.9482 0.8559 0.8559 0.6144 0.6144 0.6166 0.5441
0.0774 0.4467 0.4467 0.4143 0.3902 0.3488 0.1887 0.1745 0.1710 0.1662
0.1665 0.3146 0.3012 0.3012 0.3064 0.2190 0.2743 0.2331 0.2435 0.2475
0.2475 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58190386
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399649.84875278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21919819
PAW double counting = 62096.24255008 -60475.69907692
entropy T*S EENTRO = 0.00205274
eigenvalues EBANDS = -2597.51015327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59366490 eV
energy without entropy = -417.59571765 energy(sigma->0) = -417.59434915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8546
total energy-change (2. order) :-0.2059039E-02 (-0.4564671E-05)
number of electron 674.0000015 magnetization 0.0225512
augmentation part 200.1757059 magnetization 0.0200185
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.105997 electrons x Angstroem
Tr[quadrupol] -14400.747530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction 5.082859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22162E-02 rms(broyden)= 0.22159E-02
rms(prec ) = 0.24919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
17.7236 10.2556 2.6267 2.6267 2.5143 2.5143 2.3334 1.6838 1.3469 1.3469
1.0471 1.0471 0.8644 0.8644 0.8368 0.8368 0.6147 0.6147 0.6499 0.5683
0.0869 0.4912 0.4912 0.4331 0.4331 0.3931 0.1745 0.1709 0.1662 0.1665
0.1887 0.3446 0.2189 0.3190 0.3032 0.3032 0.2860 0.2744 0.2334 0.2433
0.2465 0.2465 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.73471224
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399650.93806189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22010867
PAW double counting = 62096.06541269 -60475.51778604
entropy T*S EENTRO = 0.00206109
eigenvalues EBANDS = -2596.58078390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59572394 eV
energy without entropy = -417.59778503 energy(sigma->0) = -417.59641097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7606
total energy-change (2. order) :-0.1204904E-02 (-0.2826253E-05)
number of electron 674.0000015 magnetization 0.0046493
augmentation part 200.1752916 magnetization 0.0006773
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.103591 electrons x Angstroem
Tr[quadrupol] -14400.793578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction 5.276566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19439E-02 rms(broyden)= 0.19436E-02
rms(prec ) = 0.20723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
17.7796 10.4812 2.6388 2.6388 2.5501 2.5501 2.4204 1.7398 1.4105 1.3176
1.3176 0.8655 0.8655 0.8556 0.8556 0.7985 0.7985 0.6619 0.6619 0.6129
0.5199 0.0926 0.4691 0.4590 0.4264 0.4090 0.3470 0.3376 0.1744 0.1711
0.1662 0.1665 0.1888 0.3075 0.3075 0.2162 0.2889 0.2744 0.2786 0.2333
0.2432 0.2460 0.2460 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92843474
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399651.67266661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22085441
PAW double counting = 62095.97727189 -60475.42683239
entropy T*S EENTRO = 0.00205000
eigenvalues EBANDS = -2596.04465410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59692885 eV
energy without entropy = -417.59897885 energy(sigma->0) = -417.59761218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7166
total energy-change (2. order) :-0.8632539E-03 (-0.1902375E-05)
number of electron 674.0000015 magnetization -0.0000193
augmentation part 200.1756432 magnetization -0.0006196
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.101134 electrons x Angstroem
Tr[quadrupol] -14400.853861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 5.754897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93839E-03 rms(broyden)= 0.93808E-03
rms(prec ) = 0.10262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
11.9089 10.3010 2.6348 2.6348 2.9394 2.3621 1.9891 1.7522 1.7522 1.0286
0.9900 0.7659 0.7659 0.7948 0.7948 0.7051 0.6357 0.6357 0.6034 0.5173
0.0717 0.4191 0.3917 0.3796 0.3473 0.1893 0.1660 0.1662 0.1709 0.1744
0.3111 0.3060 0.2974 0.2741 0.2698 0.2335 0.2490 0.2448 0.2448 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40678050
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399652.29203209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22104986
PAW double counting = 62095.82579351 -60475.27481701
entropy T*S EENTRO = 0.00207075
eigenvalues EBANDS = -2595.90525082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59779210 eV
energy without entropy = -417.59986285 energy(sigma->0) = -417.59848235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6716
total energy-change (2. order) :-0.3938310E-03 (-0.9304044E-06)
number of electron 674.0000015 magnetization -0.0050543
augmentation part 200.1756782 magnetization -0.0043648
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.099863 electrons x Angstroem
Tr[quadrupol] -14400.886392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 5.980541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80861E-03 rms(broyden)= 0.80828E-03
rms(prec ) = 0.91089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
12.5551 10.0579 3.2301 2.6109 2.6109 2.3634 1.9818 1.7805 1.7805 1.1859
1.0350 0.7750 0.7750 0.7924 0.7924 0.7059 0.7059 0.6283 0.6283 0.5148
0.0717 0.4247 0.3854 0.3854 0.3876 0.3475 0.1892 0.1659 0.1663 0.1709
0.1744 0.3103 0.3053 0.2966 0.2742 0.2694 0.2335 0.2490 0.2448 0.2448
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63243183
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399652.69746835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22179201
PAW double counting = 62095.98077809 -60475.43065413
entropy T*S EENTRO = 0.00206195
eigenvalues EBANDS = -2595.72574054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59818593 eV
energy without entropy = -417.60024789 energy(sigma->0) = -417.59887325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5893
total energy-change (2. order) :-0.4381047E-03 (-0.6615682E-06)
number of electron 674.0000015 magnetization -0.0043634
augmentation part 200.1757400 magnetization -0.0028119
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.098929 electrons x Angstroem
Tr[quadrupol] -14400.896283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction 5.924579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61716E-03 rms(broyden)= 0.61677E-03
rms(prec ) = 0.70050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
12.6662 9.9154 3.6820 2.6138 2.6138 2.3826 1.8972 1.8972 1.8844 1.2740
1.0314 0.7720 0.7720 0.7958 0.7958 0.7981 0.7454 0.6179 0.6179 0.5408
0.5408 0.0722 0.4100 0.3927 0.3830 0.3499 0.1892 0.1660 0.1660 0.1709
0.1744 0.3190 0.3044 0.2991 0.2851 0.2734 0.2684 0.2330 0.2475 0.2420
0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.57647471
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399652.92713626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22162433
PAW double counting = 62096.10162848 -60475.55251961
entropy T*S EENTRO = 0.00205942
eigenvalues EBANDS = -2595.43936830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59862404 eV
energy without entropy = -417.60068345 energy(sigma->0) = -417.59931051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4933
total energy-change (2. order) :-0.2542233E-03 (-0.3769814E-06)
number of electron 674.0000015 magnetization 0.0007461
augmentation part 200.1758494 magnetization 0.0021776
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.098223 electrons x Angstroem
Tr[quadrupol] -14400.890734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction 5.589273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40313E-03 rms(broyden)= 0.40256E-03
rms(prec ) = 0.44901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
12.6338 9.9668 3.7543 2.6090 2.6090 2.2509 2.1412 2.1412 1.7542 1.4368
1.0325 0.7724 0.7724 0.8844 0.8243 0.8243 0.7091 0.6278 0.6278 0.5587
0.5587 0.0722 0.4610 0.3934 0.3858 0.3858 0.3507 0.1891 0.1661 0.1659
0.1710 0.1744 0.3183 0.3036 0.2990 0.2747 0.2684 0.2607 0.2327 0.2387
0.2476 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.24117308
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.13669799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22164331
PAW double counting = 62096.10343895 -60475.55477601
entropy T*S EENTRO = 0.00207063
eigenvalues EBANDS = -2594.89434343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59887826 eV
energy without entropy = -417.60094890 energy(sigma->0) = -417.59956847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4474
total energy-change (2. order) :-0.1287247E-03 (-0.2090738E-06)
number of electron 674.0000015 magnetization 0.0016852
augmentation part 200.1758111 magnetization 0.0018663
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.097938 electrons x Angstroem
Tr[quadrupol] -14400.895179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 5.573019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32255E-03 rms(broyden)= 0.32185E-03
rms(prec ) = 0.39293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
12.6304 9.9229 4.2552 2.6064 2.6064 2.2774 2.2774 2.0932 1.7404 1.4619
1.0441 1.0066 0.7638 0.7638 0.8360 0.8360 0.7241 0.7241 0.6278 0.6278
0.5596 0.5199 0.0664 0.4450 0.3956 0.3860 0.3727 0.3479 0.1891 0.1744
0.1702 0.1658 0.1661 0.3173 0.3015 0.3014 0.2258 0.2744 0.2684 0.2344
0.2530 0.2461 0.2461 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22492072
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.27881545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22198846
PAW double counting = 62096.14743796 -60475.59868028
entropy T*S EENTRO = 0.00206419
eigenvalues EBANDS = -2594.73653579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59900699 eV
energy without entropy = -417.60107118 energy(sigma->0) = -417.59969505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.8178969E-04 (-0.1547392E-06)
number of electron 674.0000015 magnetization 0.0011397
augmentation part 200.1758095 magnetization 0.0010431
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.097456 electrons x Angstroem
Tr[quadrupol] -14400.903693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 5.545591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25616E-03 rms(broyden)= 0.25528E-03
rms(prec ) = 0.31804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
10.5697 9.8813 4.7565 2.2139 2.2139 1.9423 1.3211 1.3211 1.6433 1.6433
1.3802 0.9961 0.7339 0.7339 0.8365 0.7810 0.6603 0.6235 0.6235 0.0692
0.5738 0.5418 0.4049 0.3756 0.3588 0.3588 0.1755 0.1702 0.1654 0.1658
0.3167 0.3026 0.2965 0.2236 0.2739 0.2690 0.2332 0.2448 0.2436 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19749547
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.48272255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22234157
PAW double counting = 62096.06143564 -60475.51211649
entropy T*S EENTRO = 0.00206847
eigenvalues EBANDS = -2594.50620409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59908878 eV
energy without entropy = -417.60115725 energy(sigma->0) = -417.59977827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3310
total energy-change (2. order) :-0.6220222E-04 (-0.7952562E-07)
number of electron 674.0000015 magnetization -0.0001767
augmentation part 200.1757741 magnetization -0.0002903
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.097082 electrons x Angstroem
Tr[quadrupol] -14400.910987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 5.524332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17200E-03 rms(broyden)= 0.17069E-03
rms(prec ) = 0.21512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
10.8801 9.3732 5.0099 2.4373 2.4373 1.3223 1.3223 1.9197 1.7552 1.7552
1.3720 1.0053 0.7336 0.7336 0.8324 0.7336 0.7336 0.6686 0.6686 0.6019
0.5561 0.0728 0.4389 0.3978 0.3837 0.3579 0.1755 0.1702 0.1654 0.1657
0.3352 0.3161 0.3017 0.2961 0.2222 0.2738 0.2685 0.2339 0.2445 0.2435
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17623853
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.65598215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22265317
PAW double counting = 62096.01531847 -60475.46565813
entropy T*S EENTRO = 0.00206689
eigenvalues EBANDS = -2594.31240095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59915098 eV
energy without entropy = -417.60121786 energy(sigma->0) = -417.59983994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3805526E-04 (-0.5660154E-07)
number of electron 674.0000015 magnetization 0.0004184
augmentation part 200.1757864 magnetization 0.0005562
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.096966 electrons x Angstroem
Tr[quadrupol] -14400.927470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 5.807017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18685E-03 rms(broyden)= 0.18565E-03
rms(prec ) = 0.24639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
10.7718 9.6071 5.1048 2.5437 2.5437 1.3274 1.3274 1.9282 1.8282 1.7223
1.3696 1.0217 0.7479 0.7479 0.8180 0.8180 0.8257 0.6508 0.6508 0.6296
0.5573 0.0755 0.4831 0.4051 0.3828 0.3587 0.1754 0.1700 0.1652 0.1657
0.3402 0.3176 0.3018 0.2967 0.2235 0.2752 0.2695 0.2695 0.2322 0.2542
0.2442 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.45892456
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.70063850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22266031
PAW double counting = 62096.01480557 -60475.46528197
entropy T*S EENTRO = 0.00206496
eigenvalues EBANDS = -2594.55033715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59918903 eV
energy without entropy = -417.60125400 energy(sigma->0) = -417.59987735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2882
total energy-change (2. order) :-0.1297620E-04 (-0.2788185E-07)
number of electron 674.0000015 magnetization -0.0011589
augmentation part 200.1757793 magnetization -0.0011744
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.096834 electrons x Angstroem
Tr[quadrupol] -14400.944201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 6.088078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13214E-03 rms(broyden)= 0.13044E-03
rms(prec ) = 0.17757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
11.2559 8.8160 5.3711 2.8511 2.4818 1.9892 1.8611 1.3542 1.3542 1.6796
1.3793 1.1633 0.9684 0.7448 0.7448 0.8621 0.7650 0.6426 0.6426 0.6584
0.6378 0.5501 0.0767 0.4322 0.3817 0.3757 0.1754 0.1700 0.1657 0.1652
0.1885 0.3509 0.3358 0.3172 0.3016 0.2970 0.2257 0.2739 0.2689 0.2345
0.2480 0.2439 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73998647
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.75430224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22275507
PAW double counting = 62096.03010777 -60475.48076043
entropy T*S EENTRO = 0.00206853
eigenvalues EBANDS = -2594.77767039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59920201 eV
energy without entropy = -417.60127054 energy(sigma->0) = -417.59989152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2638
total energy-change (2. order) :-0.1135048E-04 (-0.1622684E-07)
number of electron 674.0000015 magnetization -0.0004648
augmentation part 200.1757887 magnetization -0.0001328
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.096781 electrons x Angstroem
Tr[quadrupol] -14400.946059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 6.084726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92726E-04 rms(broyden)= 0.90287E-04
rms(prec ) = 0.98090E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
11.2469 8.8319 5.4291 3.0128 2.4267 2.0148 1.3622 1.3622 1.8661 1.6698
1.4554 1.3976 1.0088 0.7397 0.7397 0.8374 0.7752 0.7752 0.6340 0.6340
0.6185 0.5596 0.0731 0.4871 0.4112 0.3757 0.3757 0.3541 0.1755 0.1755
0.1693 0.1654 0.1657 0.3260 0.3174 0.2236 0.3007 0.2970 0.2738 0.2690
0.2345 0.2479 0.2439 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73663412
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.79930195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22277842
PAW double counting = 62096.02646990 -60475.47729639
entropy T*S EENTRO = 0.00206673
eigenvalues EBANDS = -2594.72917739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59921336 eV
energy without entropy = -417.60128009 energy(sigma->0) = -417.59990227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.5281887E-05 (-0.9706748E-08)
number of electron 674.0000015 magnetization -0.0004648
augmentation part 200.1757887 magnetization -0.0001328
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.096741 electrons x Angstroem
Tr[quadrupol] -14400.947415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 6.082205 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73411374
Ewald energy TEWEN = 349793.46797988
-Hartree energ DENC = -399653.83910285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22284862
PAW double counting = 62096.03059163 -60475.48151073
entropy T*S EENTRO = 0.00206710
eigenvalues EBANDS = -2594.68683935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59921864 eV
energy without entropy = -417.60128575 energy(sigma->0) = -417.59990768
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9465 2 -73.9455 3 -73.9479 4 -73.9425 5 -73.9399
6 -73.9248 7 -73.9427 8 -73.9397 9 -73.9265 10 -73.9402
11 -73.9428 12 -73.9420 13 -73.9258 14 -73.9397 15 -73.9399
16 -73.9224 17 -74.4594 18 -74.4522 19 -74.4620 20 -74.4476
21 -74.4577 22 -74.4484 23 -74.4537 24 -74.4251 25 -74.4578
26 -74.4613 27 -74.4481 28 -74.4308 29 -74.4725 30 -74.4669
31 -74.4264 32 -74.4678 33 -74.4387 34 -74.4307 35 -74.4513
36 -74.4400 37 -74.4364 38 -74.4423 39 -74.4426 40 -74.4361
41 -74.4366 42 -74.4462 43 -74.4428 44 -74.4417 45 -74.4392
46 -74.4458 47 -74.4411 48 -74.4333 49 -73.9790 50 -73.9093
51 -74.2481 52 -73.9173 53 -73.9112 54 -73.9329 55 -73.9067
56 -73.9480 57 -73.9115 58 -73.9125 59 -73.9287 60 -73.9421
61 -73.9420 62 -73.9256 63 -73.9492 64 -73.9414 65 -41.2852
66 -41.0003 67 -39.9153 68 -40.7492 69 -77.8906 70 -77.2259
71 -75.9043 72 -76.2653 73 -94.3659
E-fermi : -0.2694 XC(G=0): -5.1656 alpha+bet : -5.3748
Fermi energy: -0.2693691231
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1747 1.00000
2 -22.4085 1.00000
3 -21.5653 1.00000
4 -20.5739 1.00000
5 -10.2672 1.00000
6 -9.9904 1.00000
7 -9.8931 1.00000
8 -9.6149 1.00000
9 -8.5310 1.00000
10 -8.0626 1.00000
11 -8.0578 1.00000
12 -8.0565 1.00000
13 -8.0545 1.00000
14 -8.0476 1.00000
15 -8.0473 1.00000
16 -7.5783 1.00000
17 -7.3994 1.00000
18 -7.3611 1.00000
19 -7.1452 1.00000
20 -7.1231 1.00000
21 -7.1190 1.00000
22 -7.0482 1.00000
23 -6.9811 1.00000
24 -6.9770 1.00000
25 -6.9762 1.00000
26 -6.9619 1.00000
27 -6.9597 1.00000
28 -6.9587 1.00000
29 -6.9567 1.00000
30 -6.9554 1.00000
31 -6.7905 1.00000
32 -6.5194 1.00000
33 -6.5153 1.00000
34 -6.5095 1.00000
35 -6.2859 1.00000
36 -6.2193 1.00000
37 -6.2143 1.00000
38 -6.2128 1.00000
39 -6.2124 1.00000
40 -6.2117 1.00000
41 -6.2094 1.00000
42 -6.2081 1.00000
43 -6.2073 1.00000
44 -6.2057 1.00000
45 -6.2050 1.00000
46 -6.2030 1.00000
47 -6.2006 1.00000
48 -6.1990 1.00000
49 -6.1982 1.00000
50 -6.1958 1.00000
51 -6.1891 1.00000
52 -6.1115 1.00000
53 -6.1085 1.00000
54 -6.1066 1.00000
55 -6.0665 1.00000
56 -6.0606 1.00000
57 -6.0506 1.00000
58 -6.0472 1.00000
59 -6.0448 1.00000
60 -6.0413 1.00000
61 -5.9151 1.00000
62 -5.8540 1.00000
63 -5.8506 1.00000
64 -5.8484 1.00000
65 -5.8437 1.00000
66 -5.8366 1.00000
67 -5.7711 1.00000
68 -5.7319 1.00000
69 -5.7275 1.00000
70 -5.7254 1.00000
71 -5.7225 1.00000
72 -5.7214 1.00000
73 -5.6831 1.00000
74 -5.3839 1.00000
75 -5.3758 1.00000
76 -5.3727 1.00000
77 -5.3712 1.00000
78 -5.3699 1.00000
79 -5.3676 1.00000
80 -5.3038 1.00000
81 -5.2809 1.00000
82 -5.2760 1.00000
83 -5.2266 1.00000
84 -5.2173 1.00000
85 -5.2143 1.00000
86 -5.2137 1.00000
87 -5.2126 1.00000
88 -5.1945 1.00000
89 -5.1791 1.00000
90 -5.1774 1.00000
91 -5.1746 1.00000
92 -5.1715 1.00000
93 -5.1665 1.00000
94 -5.1637 1.00000
95 -4.9122 1.00000
96 -4.7784 1.00000
97 -4.7661 1.00000
98 -4.7631 1.00000
99 -4.7582 1.00000
100 -4.7539 1.00000
101 -4.7355 1.00000
102 -4.7150 1.00000
103 -4.7145 1.00000
104 -4.7104 1.00000
105 -4.7079 1.00000
106 -4.7047 1.00000
107 -4.7033 1.00000
108 -4.7009 1.00000
109 -4.6970 1.00000
110 -4.6967 1.00000
111 -4.6933 1.00000
112 -4.6869 1.00000
113 -4.6521 1.00000
114 -4.5724 1.00000
115 -4.5678 1.00000
116 -4.5642 1.00000
117 -4.5613 1.00000
118 -4.5603 1.00000
119 -4.5015 1.00000
120 -4.3526 1.00000
121 -4.2889 1.00000
122 -4.2811 1.00000
123 -4.2785 1.00000
124 -4.2725 1.00000
125 -4.2695 1.00000
126 -4.2661 1.00000
127 -4.2634 1.00000
128 -4.2613 1.00000
129 -4.2113 1.00000
130 -4.1816 1.00000
131 -4.1764 1.00000
132 -4.1623 1.00000
133 -4.1283 1.00000
134 -4.1230 1.00000
135 -4.1141 1.00000
136 -4.1125 1.00000
137 -4.1085 1.00000
138 -4.1072 1.00000
139 -4.0804 1.00000
140 -3.9733 1.00000
141 -3.9651 1.00000
142 -3.9605 1.00000
143 -3.9582 1.00000
144 -3.9558 1.00000
145 -3.9512 1.00000
146 -3.9467 1.00000
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148 -3.9293 1.00000
149 -3.8405 1.00000
150 -3.8386 1.00000
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159 -3.6460 1.00000
160 -3.5008 1.00000
161 -3.4841 1.00000
162 -3.4832 1.00000
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164 -3.4789 1.00000
165 -3.4705 1.00000
166 -3.4063 1.00000
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168 -3.3832 1.00000
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170 -3.3729 1.00000
171 -3.3680 1.00000
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175 -3.3164 1.00000
176 -3.3098 1.00000
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183 -3.2830 1.00000
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185 -3.2815 1.00000
186 -3.2812 1.00000
187 -3.2769 1.00000
188 -3.2752 1.00000
189 -3.2724 1.00000
190 -3.2685 1.00000
191 -3.2678 1.00000
192 -3.2655 1.00000
193 -3.2617 1.00000
194 -3.2410 1.00000
195 -3.1512 1.00000
196 -3.1489 1.00000
197 -3.1411 1.00000
198 -3.1390 1.00000
199 -3.1360 1.00000
200 -3.1324 1.00000
201 -3.0894 1.00000
202 -3.0884 1.00000
203 -3.0791 1.00000
204 -3.0716 1.00000
205 -3.0660 1.00000
206 -3.0436 1.00000
207 -3.0301 1.00000
208 -2.9932 1.00000
209 -2.9907 1.00000
210 -2.9851 1.00000
211 -2.9642 1.00000
212 -2.9625 1.00000
213 -2.9587 1.00000
214 -2.9440 1.00000
215 -2.9245 1.00000
216 -2.8737 1.00000
217 -2.8202 1.00000
218 -2.5874 1.00000
219 -2.5825 1.00000
220 -2.5788 1.00000
221 -2.5785 1.00000
222 -2.5749 1.00000
223 -2.5683 1.00000
224 -2.5042 1.00000
225 -2.5029 1.00000
226 -2.4996 1.00000
227 -2.4984 1.00000
228 -2.4978 1.00000
229 -2.4946 1.00000
230 -2.4638 1.00000
231 -2.4603 1.00000
232 -2.4554 1.00000
233 -2.3996 1.00000
234 -2.3899 1.00000
235 -2.3652 1.00000
236 -2.3161 1.00000
237 -2.3112 1.00000
238 -2.3044 1.00000
239 -2.3034 1.00000
240 -2.3010 1.00000
241 -2.2892 1.00000
242 -2.2319 1.00000
243 -2.2129 1.00000
244 -2.2084 1.00000
245 -2.2049 1.00000
246 -2.2018 1.00000
247 -2.1118 1.00000
248 -1.9384 1.00000
249 -1.9355 1.00000
250 -1.9290 1.00000
251 -1.9274 1.00000
252 -1.9086 1.00000
253 -1.9076 1.00000
254 -1.9060 1.00000
255 -1.8698 1.00000
256 -1.8544 1.00000
257 -1.8494 1.00000
258 -1.8358 1.00000
259 -1.8246 1.00000
260 -1.8210 1.00000
261 -1.8192 1.00000
262 -1.8171 1.00000
263 -1.7943 1.00000
264 -1.7906 1.00000
265 -1.7895 1.00000
266 -1.7876 1.00000
267 -1.7848 1.00000
268 -1.7807 1.00000
269 -1.6363 1.00000
270 -1.6296 1.00000
271 -1.6282 1.00000
272 -1.6142 1.00000
273 -1.5990 1.00000
274 -1.5971 1.00000
275 -1.5624 1.00000
276 -1.5546 1.00000
277 -1.5474 1.00000
278 -1.5438 1.00000
279 -1.5352 1.00000
280 -1.5155 1.00000
281 -1.4976 1.00000
282 -1.4948 1.00000
283 -1.4889 1.00000
284 -1.4852 1.00000
285 -1.4805 1.00000
286 -1.4752 1.00000
287 -1.4679 1.00000
288 -1.3474 1.00000
289 -1.3468 1.00000
290 -1.3332 1.00000
291 -1.3309 1.00000
292 -1.3268 1.00000
293 -1.3258 1.00000
294 -1.3090 1.00000
295 -1.2351 1.00000
296 -1.2312 1.00000
297 -1.2192 1.00000
298 -1.0398 1.00000
299 -1.0342 1.00000
300 -1.0100 1.00000
301 -0.8416 1.00000
302 -0.8332 1.00000
303 -0.8122 1.00000
304 -0.8072 1.00000
305 -0.8048 1.00000
306 -0.8015 1.00000
307 -0.7549 1.00000
308 -0.7522 1.00000
309 -0.7246 1.00000
310 -0.6154 1.00000
311 -0.6095 1.00000
312 -0.6056 1.00000
313 -0.5995 1.00000
314 -0.5975 1.00000
315 -0.5320 1.00000
316 -0.5011 1.00000
317 -0.4910 1.00000
318 -0.4316 1.00002
319 -0.4083 1.00030
320 -0.4063 1.00037
321 -0.3989 1.00077
322 -0.3014 0.93738
323 -0.2911 0.83154
324 -0.2475 0.16662
325 -0.2443 0.12896
326 -0.2304 0.01524
327 -0.2290 0.00833
328 -0.2278 0.00219
329 -0.2257 -0.00638
330 -0.2252 -0.00828
331 -0.2218 -0.01928
332 -0.2191 -0.02574
333 -0.2187 -0.02648
334 -0.2167 -0.02976
335 -0.1975 -0.03034
336 -0.1817 -0.01627
337 -0.1789 -0.01408
338 -0.1762 -0.01213
339 -0.0269 -0.00000
340 -0.0204 -0.00000
341 -0.0103 -0.00000
342 -0.0033 -0.00000
343 0.0000 -0.00000
344 0.0033 -0.00000
345 0.0064 -0.00000
346 0.0070 -0.00000
347 0.0233 -0.00000
348 0.0247 -0.00000
349 0.0291 -0.00000
350 0.0324 -0.00000
351 0.0350 -0.00000
352 0.0376 -0.00000
353 0.1702 -0.00000
354 0.2967 -0.00000
355 0.3002 -0.00000
356 0.3084 -0.00000
357 0.3275 -0.00000
358 0.3283 -0.00000
359 0.3347 -0.00000
360 0.4321 -0.00000
361 0.6685 -0.00000
362 0.6726 -0.00000
363 0.7239 -0.00000
364 1.7834 0.00000
365 1.7855 0.00000
366 1.7874 0.00000
367 1.7894 0.00000
368 1.7909 0.00000
369 1.7912 0.00000
370 1.8756 0.00000
371 2.0666 0.00000
372 2.0844 0.00000
373 2.1034 0.00000
374 2.1164 0.00000
375 2.1192 0.00000
376 2.1247 0.00000
377 2.1335 0.00000
378 2.1483 0.00000
379 2.2807 0.00000
380 2.3081 0.00000
381 2.3128 0.00000
382 2.3231 0.00000
383 2.3293 0.00000
384 2.3367 0.00000
385 2.3730 0.00000
386 2.4586 0.00000
387 2.4664 0.00000
388 2.4993 0.00000
389 2.7988 0.00000
390 2.8053 0.00000
391 2.8118 0.00000
392 3.4077 0.00000
393 3.4311 0.00000
394 3.4356 0.00000
395 3.4435 0.00000
396 3.4591 0.00000
397 3.5427 0.00000
398 4.1197 0.00000
399 4.2287 0.00000
400 4.3089 0.00000
401 4.4093 0.00000
402 4.4336 0.00000
403 4.5013 0.00000
404 4.6946 0.00000
405 5.1293 0.00000
406 5.2272 0.00000
407 5.2535 0.00000
408 5.2708 0.00000
409 5.2939 0.00000
410 5.3132 0.00000
411 5.3248 0.00000
412 5.3854 0.00000
413 5.4895 0.00000
414 5.5599 0.00000
415 5.6666 0.00000
416 5.7277 0.00000
417 5.7959 0.00000
418 5.8244 0.00000
419 5.8454 0.00000
420 5.9369 0.00000
421 5.9733 0.00000
422 6.0215 0.00000
423 6.1036 0.00000
424 6.2400 0.00000
425 6.2953 0.00000
426 6.3317 0.00000
427 6.3645 0.00000
428 6.3959 0.00000
429 6.4238 0.00000
430 6.5507 0.00000
431 6.6936 0.00000
432 6.8195 0.00000
433 6.8272 0.00000
434 6.8720 0.00000
435 6.8859 0.00000
436 6.9813 0.00000
437 7.0353 0.00000
438 7.0989 0.00000
439 7.1137 0.00000
440 7.1193 0.00000
441 7.1548 0.00000
442 7.2089 0.00000
443 7.2630 0.00000
444 7.2935 0.00000
445 7.3428 0.00000
446 7.3962 0.00000
447 7.4444 0.00000
448 7.4895 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1746 1.00000
2 -22.4083 1.00000
3 -21.5651 1.00000
4 -20.5738 1.00000
5 -10.2669 1.00000
6 -9.9902 1.00000
7 -9.6511 1.00000
8 -9.6134 1.00000
9 -8.9702 1.00000
10 -8.3631 1.00000
11 -8.3587 1.00000
12 -8.2912 1.00000
13 -7.6746 1.00000
14 -7.5534 1.00000
15 -7.4701 1.00000
16 -7.4663 1.00000
17 -7.3400 1.00000
18 -7.1641 1.00000
19 -7.1508 1.00000
20 -7.1355 1.00000
21 -7.1275 1.00000
22 -7.1189 1.00000
23 -6.9706 1.00000
24 -6.9523 1.00000
25 -6.8989 1.00000
26 -6.8642 1.00000
27 -6.7940 1.00000
28 -6.7900 1.00000
29 -6.7485 1.00000
30 -6.7296 1.00000
31 -6.7228 1.00000
32 -6.6224 1.00000
33 -6.6127 1.00000
34 -6.5810 1.00000
35 -6.5132 1.00000
36 -6.5089 1.00000
37 -6.4922 1.00000
38 -6.4053 1.00000
39 -6.3924 1.00000
40 -6.3892 1.00000
41 -6.3688 1.00000
42 -6.3639 1.00000
43 -6.2886 1.00000
44 -6.2571 1.00000
45 -6.2490 1.00000
46 -6.2367 1.00000
47 -6.1991 1.00000
48 -6.1932 1.00000
49 -6.1484 1.00000
50 -6.1442 1.00000
51 -6.0881 1.00000
52 -6.0843 1.00000
53 -6.0583 1.00000
54 -6.0521 1.00000
55 -6.0304 1.00000
56 -6.0262 1.00000
57 -6.0183 1.00000
58 -5.9986 1.00000
59 -5.9907 1.00000
60 -5.9890 1.00000
61 -5.9813 1.00000
62 -5.9774 1.00000
63 -5.9753 1.00000
64 -5.9736 1.00000
65 -5.8989 1.00000
66 -5.8913 1.00000
67 -5.8450 1.00000
68 -5.8177 1.00000
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70 -5.7509 1.00000
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76 -5.5925 1.00000
77 -5.5645 1.00000
78 -5.5589 1.00000
79 -5.4375 1.00000
80 -5.4342 1.00000
81 -5.3278 1.00000
82 -5.3197 1.00000
83 -5.2676 1.00000
84 -5.2597 1.00000
85 -5.2319 1.00000
86 -5.2103 1.00000
87 -5.1970 1.00000
88 -5.1137 1.00000
89 -5.1076 1.00000
90 -5.0933 1.00000
91 -5.0877 1.00000
92 -5.0591 1.00000
93 -5.0368 1.00000
94 -5.0276 1.00000
95 -5.0165 1.00000
96 -4.9797 1.00000
97 -4.9315 1.00000
98 -4.9173 1.00000
99 -4.8923 1.00000
100 -4.8576 1.00000
101 -4.8357 1.00000
102 -4.8170 1.00000
103 -4.8072 1.00000
104 -4.7834 1.00000
105 -4.7738 1.00000
106 -4.7522 1.00000
107 -4.7394 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66105
E6 (eV) : -19.8982
E8 (eV) : -17.7629
% E8 : 47.17
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 385395.60056384645.24644************ -201.08734 326.75242 143.79412
Hartree395564.85068394974.25673************ -74.77528 219.56836 180.44446
E(xc) -2991.30874 -2992.04639 -3010.85041 -0.49766 0.38055 -0.21429
Local ************************798953.56433 248.01011 -538.89763 -334.45307
n-local 310.43964 310.20867 247.76399 -0.68714 0.81291 -0.99286
augment 3336.12877 3337.47323 3449.51835 1.34915 -0.86147 0.60614
Kinetic 9856.15675 9862.67068 10171.20946 27.03194 -7.01253 11.56370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63088 -39.56805 -26.56871 -0.00037 -0.01957 -0.03394
-------------------------------------------------------------------------------------
Total -64.23000 -63.21441 5.42343 -0.65660 0.72304 0.71426
in kB -33.27480 -32.74866 2.80965 -0.34016 0.37458 0.37003
external pressure = -21.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.999E+00 -.114E+01 0.106E+04 -.102E+01 0.113E+01 -.106E+04 0.130E-02 -.705E-02 -.265E+00 0.155E-03 -.695E-04 0.372E-02
0.184E+01 -.142E+01 0.105E+04 -.184E+01 0.136E+01 -.105E+04 0.697E-02 0.125E-01 -.348E+00 0.144E-03 -.157E-03 0.376E-02
-.268E+01 0.170E+01 0.106E+04 0.267E+01 -.169E+01 -.106E+04 0.203E-01 -.219E-01 -.371E+00 -.449E-03 0.188E-03 0.353E-02
-.222E+00 0.162E+01 0.105E+04 0.216E+00 -.160E+01 -.105E+04 0.102E-01 -.186E-01 -.344E+00 0.300E-06 0.207E-03 0.375E-02
-.227E-01 0.282E+01 0.106E+04 -.474E-01 -.278E+01 -.106E+04 0.323E-01 -.212E-01 -.352E+00 0.605E-04 0.228E-03 0.369E-02
-.191E+00 -.980E+00 0.105E+04 0.205E+00 0.996E+00 -.105E+04 -.535E-02 -.106E-01 -.346E+00 -.115E-03 -.184E-03 0.373E-02
0.102E+01 0.124E+02 -.758E+03 -.124E+01 -.123E+02 0.758E+03 0.229E+00 -.117E+00 0.147E+00 -.343E-04 -.859E-04 0.349E-02
0.110E+02 -.127E+02 -.772E+03 -.110E+02 0.126E+02 0.772E+03 0.256E-02 0.183E+00 0.213E+00 0.843E-04 -.126E-03 0.347E-02
0.158E+02 0.812E+01 -.786E+03 -.155E+02 -.796E+01 0.786E+03 -.266E+00 -.163E+00 0.887E-01 0.459E-03 0.238E-04 0.353E-02
0.639E+01 -.516E+01 -.779E+03 -.637E+01 0.516E+01 0.779E+03 -.255E-01 -.136E-02 0.456E+00 -.271E-04 0.232E-03 0.356E-02
-.241E+01 0.139E+02 -.775E+03 0.246E+01 -.139E+02 0.775E+03 -.474E-01 -.301E-01 0.539E+00 -.342E-03 0.336E-04 0.360E-02
-.675E+00 -.698E-01 -.788E+03 0.693E+00 0.710E-01 0.787E+03 -.120E-01 0.491E-02 0.477E+00 -.320E-03 0.899E-04 0.388E-02
0.405E+01 0.116E+02 -.777E+03 -.404E+01 -.116E+02 0.777E+03 -.374E-02 -.516E-02 0.453E+00 0.156E-03 -.192E-03 0.378E-02
0.477E+01 -.503E+01 -.781E+03 -.472E+01 0.502E+01 0.780E+03 -.454E-01 0.843E-02 0.536E+00 -.147E-03 -.742E-04 0.362E-02
-.105E+02 -.695E+01 -.778E+03 0.105E+02 0.695E+01 0.778E+03 0.865E-02 -.148E-02 0.466E+00 -.254E-03 0.357E-03 0.360E-02
-.130E+02 0.838E+01 -.756E+03 0.130E+02 -.845E+01 0.755E+03 -.419E-03 0.675E-01 0.548E+00 -.286E-03 0.217E-03 0.330E-02
-.684E+01 -.123E+02 -.750E+03 0.682E+01 0.123E+02 0.750E+03 0.210E-01 -.118E-01 0.428E+00 0.198E-03 0.384E-04 0.351E-02
-.291E+01 0.369E+01 -.778E+03 0.294E+01 -.372E+01 0.777E+03 -.325E-01 0.324E-01 0.542E+00 -.146E-03 0.241E-03 0.345E-02
-.507E+01 -.796E+01 -.783E+03 0.507E+01 0.794E+01 0.783E+03 -.550E-02 0.207E-01 0.467E+00 0.262E-03 -.985E-04 0.388E-02
0.219E+01 0.181E+01 -.782E+03 -.222E+01 -.178E+01 0.782E+03 0.376E-01 -.358E-01 0.533E+00 0.405E-03 -.346E-03 0.371E-02
0.924E+00 -.131E+02 -.773E+03 -.988E+00 0.132E+02 0.773E+03 0.628E-01 -.149E-01 0.553E+00 0.206E-03 -.225E-03 0.363E-02
-.390E+01 0.410E+01 -.791E+03 0.389E+01 -.411E+01 0.790E+03 0.128E-01 0.743E-02 0.390E+00 -.219E-03 -.887E-04 0.350E-02
-.392E+02 0.208E+02 -.243E+04 0.398E+02 -.208E+02 0.243E+04 -.523E+00 0.519E-01 0.928E+00 -.542E-04 0.995E-04 0.608E-03
0.424E+01 0.785E+02 -.256E+04 -.404E+01 -.789E+02 0.256E+04 -.202E+00 0.351E+00 0.978E+00 -.246E-03 -.285E-03 0.783E-03
0.587E+02 0.187E+02 -.244E+04 -.588E+02 -.188E+02 0.244E+04 0.899E-01 0.109E+00 0.203E+01 0.316E-04 -.145E-03 0.645E-03
-.317E+02 0.524E+02 -.260E+04 0.317E+02 -.524E+02 0.260E+04 -.266E-02 0.157E-01 0.692E+00 -.219E-03 -.151E-03 0.866E-03
0.106E+02 -.825E+02 -.253E+04 -.104E+02 0.829E+02 0.253E+04 -.193E+00 -.394E+00 0.812E+00 0.191E-03 0.115E-03 0.744E-03
0.489E+01 -.211E+02 -.263E+04 -.490E+01 0.211E+02 0.263E+04 0.140E-01 0.940E-02 0.925E+00 0.530E-04 -.819E-04 0.103E-02
0.424E+02 -.476E+02 -.259E+04 -.425E+02 0.479E+02 0.259E+04 0.142E+00 -.246E+00 0.737E+00 -.499E-04 0.657E-04 0.885E-03
0.140E+01 0.118E+02 -.263E+04 -.140E+01 -.118E+02 0.263E+04 -.456E-02 0.238E-01 0.942E+00 -.380E-03 0.159E-05 0.935E-03
0.325E+02 0.410E+02 -.260E+04 -.327E+02 -.414E+02 0.260E+04 0.201E+00 0.373E+00 0.120E+01 0.387E-03 -.308E-03 0.922E-03
0.362E+02 0.665E+01 -.260E+04 -.366E+02 -.663E+01 0.260E+04 0.387E+00 -.191E-01 0.106E+01 0.223E-03 0.149E-03 0.970E-03
-.605E+01 0.164E+02 -.263E+04 0.604E+01 -.164E+02 0.263E+04 0.782E-02 -.236E-02 0.972E+00 0.784E-04 -.304E-03 0.112E-02
-.524E+02 0.987E+01 -.258E+04 0.525E+02 -.986E+01 0.258E+04 -.489E-01 -.892E-02 0.826E+00 -.203E-03 0.332E-03 0.809E-03
-.547E+01 0.294E+01 -.263E+04 0.547E+01 -.301E+01 0.263E+04 -.725E-03 0.692E-01 0.983E+00 -.564E-05 -.490E-04 0.734E-03
-.439E+02 -.557E+02 -.257E+04 0.439E+02 0.556E+02 0.257E+04 0.536E-02 0.379E-01 0.553E+00 0.102E-03 0.361E-03 0.628E-03
-.749E+00 -.311E+02 -.262E+04 0.778E+00 0.311E+02 0.262E+04 -.278E-01 0.301E-01 0.954E+00 0.332E-03 -.209E-03 0.930E-03
-.103E+02 -.205E+02 -.262E+04 0.103E+02 0.205E+02 0.262E+04 0.374E-01 -.487E-03 0.976E+00 -.247E-03 0.422E-03 0.734E-03
-.463E+02 0.909E+02 -.274E+03 0.503E+02 -.980E+02 0.273E+03 -.383E+01 0.713E+01 0.125E+01 -.135E-04 -.331E-04 -.117E-03
-.469E+02 -.652E+02 -.250E+03 0.506E+02 0.706E+02 0.246E+03 -.366E+01 -.553E+01 0.421E+01 -.799E-05 0.638E-05 -.132E-03
-.345E+02 0.387E+00 -.315E+03 0.412E+02 0.193E-01 0.317E+03 -.682E+01 -.423E+00 -.191E+01 -.307E-04 -.166E-04 -.110E-03
0.560E+02 -.772E+02 -.326E+03 -.600E+02 0.844E+02 0.328E+03 0.384E+01 -.719E+01 -.171E+01 -.291E-04 -.432E-06 -.851E-04
0.393E+01 0.279E+02 -.169E+04 -.339E+02 -.210E+02 0.171E+04 0.297E+02 -.689E+01 -.237E+02 -.113E-03 -.948E-04 -.811E-03
0.140E+03 0.643E+02 -.186E+04 -.157E+03 -.102E+03 0.186E+04 0.161E+02 0.374E+02 0.576E+01 -.193E-03 -.111E-03 -.590E-03
-.321E+03 0.323E+02 -.143E+04 0.369E+03 -.349E+02 0.142E+04 -.480E+02 0.299E+01 0.880E+01 0.181E-03 -.101E-03 -.397E-03
0.138E+03 -.244E+03 -.142E+04 -.161E+03 0.288E+03 0.144E+04 0.228E+02 -.417E+02 -.191E+02 -.145E-03 0.161E-03 -.309E-03
0.930E+02 0.176E+03 -.145E+04 -.979E+02 -.184E+03 0.145E+04 0.579E+01 0.658E+01 -.216E+01 -.316E-04 -.130E-03 -.427E-03
-----------------------------------------------------------------------------------------------
-.159E+02 0.753E+01 0.292E+02 0.185E-12 -.455E-12 -.250E-10 0.159E+02 -.752E+01 -.294E+02 -.398E-03 -.307E-03 0.146E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08712 6.40151 29.04366 -0.006783 0.006726 -0.114561
9.70145 8.80151 29.04361 -0.001090 -0.004181 -0.117487
8.31582 6.40148 29.04382 0.005045 0.007483 -0.113732
6.92972 8.80175 29.04258 -0.002966 0.004307 -0.141212
12.47268 4.00066 29.04362 -0.003134 -0.001213 -0.099405
11.08630 1.60006 29.04230 -0.009108 0.001107 -0.135743
9.70139 4.00082 29.04259 -0.000877 -0.003192 -0.137746
2.77172 1.60035 29.04359 -0.005349 0.004472 -0.104632
15.24487 8.80267 29.04270 -0.002627 0.011373 -0.131741
13.85892 6.40203 29.04368 -0.004059 0.005901 -0.099756
12.47324 8.80181 29.04261 0.001092 0.004371 -0.133931
5.54399 6.40187 29.04391 -0.000210 0.007038 -0.102087
8.31645 1.60011 29.04243 0.007855 -0.001377 -0.136598
6.93032 4.00079 29.04385 0.003200 0.001128 -0.103909
5.54442 1.60017 29.04369 0.001105 -0.001091 -0.101761
4.15801 4.00096 29.04274 -0.004699 0.001812 -0.114549
12.47287 7.20021 2.27082 0.001252 -0.016463 0.051100
11.08793 4.80137 2.27052 0.011791 -0.001842 0.045130
9.70154 7.20095 2.27283 0.003375 -0.006270 0.083688
2.77424 4.79896 2.27577 0.022395 -0.022209 0.122506
11.08651 9.60145 2.27058 -0.008694 -0.004274 0.047604
4.15705 2.40273 2.27490 -0.009577 0.017177 0.110943
2.77297 0.00020 2.27012 0.011520 0.001606 0.038303
1.39002 2.40239 2.27316 0.052119 0.023284 0.084100
8.31587 4.80165 2.27023 0.002926 0.000630 0.039809
6.93039 7.20114 2.27043 0.005129 -0.003648 0.048223
5.54138 4.79944 2.27418 -0.022552 -0.017731 0.093323
4.15790 7.19786 2.27190 -0.000579 -0.046446 0.063794
9.70234 2.39920 2.27044 0.014846 -0.009480 0.047032
8.31636 0.00068 2.27055 0.004999 0.001465 0.044202
6.92693 2.40159 2.27160 -0.037491 0.013354 0.057898
11.08711 0.00081 2.27007 0.008486 0.005188 0.034016
5.53435 3.19837 4.53560 0.009366 0.000089 0.063758
4.16022 5.58844 4.54173 0.004255 0.008573 0.069631
2.78522 3.20202 4.54953 -0.006545 -0.005529 0.066537
12.47392 5.59677 4.52396 -0.002663 -0.000508 0.069907
6.93584 0.79663 4.51758 0.001001 0.003338 0.058499
11.09188 7.99639 4.52155 0.005369 0.005953 0.054614
4.15943 0.79144 4.52149 0.000119 0.001215 0.068324
13.86433 7.99717 4.51677 0.001940 0.002192 0.056796
9.70309 5.59310 4.52499 -0.000955 -0.008204 0.055359
8.32197 3.18935 4.51169 -0.006267 0.001146 0.057702
6.93410 5.59985 4.51821 0.002045 -0.003247 0.064042
11.09226 3.19315 4.51735 -0.003896 -0.001613 0.062432
8.31594 7.99617 4.52301 -0.008247 0.003820 0.054734
1.38616 0.79753 4.51670 -0.001310 -0.000336 0.057568
5.54230 7.99997 4.51466 -0.001314 -0.000251 0.055611
9.70406 0.79477 4.52793 0.001788 0.002364 0.049328
6.95765 3.98652 6.78272 -0.008256 0.000146 -0.023869
5.55684 1.56563 6.81272 -0.004515 0.009678 0.003408
4.16061 3.98124 6.87923 -0.004040 0.001137 -0.060456
8.32343 1.58501 6.83288 -0.001231 0.000910 -0.003231
5.55943 6.40799 6.81143 -0.009308 -0.012708 0.008907
15.24887 8.79131 6.82585 0.002161 0.004125 -0.010256
13.85187 6.40444 6.81914 0.006270 -0.008342 -0.002962
12.47909 8.78770 6.82295 -0.002663 0.001070 -0.011263
2.76686 1.56678 6.81511 0.006248 0.012100 0.004240
12.45560 3.99079 6.81904 0.010735 -0.001790 -0.003882
11.08947 1.58731 6.82547 -0.004725 -0.002092 -0.004680
9.70869 3.98811 6.82775 -0.000891 0.003100 -0.007087
9.70556 8.78244 6.82415 -0.004604 0.000906 -0.012079
8.32360 6.39077 6.83692 -0.003467 -0.003008 0.009548
6.93334 8.78816 6.82231 0.001368 -0.001962 -0.013060
11.08736 6.39081 6.82670 -0.001330 -0.001585 -0.012645
7.22222 3.37835 9.61173 0.095649 0.068504 -0.110636
7.22520 4.90484 9.23086 0.055969 -0.085773 -0.167999
5.17693 4.13993 9.38983 -0.130641 -0.015201 -0.149659
3.78418 4.90236 9.32270 -0.093275 0.080151 0.039286
6.74965 4.22424 9.77093 -0.286288 0.047619 -0.985636
4.21062 4.04852 9.11858 -0.119664 -0.072920 0.039014
8.47478 4.48296 11.73628 0.001195 0.334858 0.304954
6.45001 5.72039 12.50114 -0.457668 1.520390 0.188210
7.04328 4.52681 11.99762 0.920941 -1.867322 0.894169
-----------------------------------------------------------------------------------
total drift: 0.000006 0.000288 0.000640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2602730517 eV
energy without entropy= -455.2623401566 energy(sigma->0) = -455.26096209
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.795
5 0.376 0.216 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.204 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.215 7.205 7.796
10 0.376 0.215 7.203 7.794
11 0.376 0.216 7.204 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.215 7.205 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.215 7.204 7.795
17 0.367 0.276 7.198 7.840
18 0.366 0.275 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.198 7.838
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.274 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.197 7.838
34 0.365 0.273 7.197 7.836
35 0.366 0.274 7.194 7.834
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.836
39 0.366 0.274 7.198 7.838
40 0.366 0.273 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.223 7.215 7.816
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.167 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.612 0.349 2.111
66 1.137 0.620 0.341 2.098
67 1.135 0.725 0.335 2.195
68 1.171 0.626 0.351 2.149
69 0.147 0.644 0.000 0.791
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.779
72 0.155 0.627 0.000 0.782
73 0.523 0.697 0.118 1.338
--------------------------------------------------
tot 29.44 21.52 462.35 513.31
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): 5922.219
User time (sec): 4812.462
System time (sec): 1109.757
Elapsed time (sec): 5925.921
Maximum memory used (kb): 215380.
Average memory used (kb): N/A
Minor page faults: 171715
Major page faults: 0
Voluntary context switches: 3095