iterations/neb3_max1_image05_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 13:20:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 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 2.78 23 2.78
26 2.78
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 2.78
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 2.78
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 2.78 18 2.78
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 2.78
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 2.78 30 2.78
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 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 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 2.78 29 2.78
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 2.78
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 12 2.77 5 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 1 2.78 10 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 2.78
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 0.000 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 2.78
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 2.78
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 2.78 5 2.78 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 2.78
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 2.78
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 2.77
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 2.77 6 2.78 13 2.78 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 2.78 13 2.78 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 29 2.77
33 2.78 15 2.78 14 2.78 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 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.78 49 2.78 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 26 2.76 27 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 0.084 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 2.78 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 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 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 0.510 0.321- 70 0.98 67 1.59 51 2.64
69 0.389 0.440 0.337- 65 0.98 66 0.99
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.531 0.467 0.404-
72 0.283 0.596 0.431-
73 0.399 0.472 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 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666687320 0.666724600 0.999727230
0.416715380 0.916694500 0.999726170
0.416719190 0.666720470 0.999733450
0.166707950 0.916710650 0.999698210
0.916678000 0.416682940 0.999719070
0.916648310 0.166657500 0.999685710
0.666706350 0.416701780 0.999696940
0.166685110 0.166684620 0.999718900
0.916662650 0.916799910 0.999699890
0.916665800 0.666779590 0.999723800
0.666709240 0.916718150 0.999696330
0.166693260 0.666762020 0.999733730
0.666800930 0.166666410 0.999690880
0.416765850 0.416695350 0.999731430
0.416775060 0.166672680 0.999723280
0.166710150 0.416712460 0.999693420
0.750069830 0.749928780 0.078142890
0.750070230 0.500076080 0.078134070
0.500068800 0.749996410 0.078203810
0.000311890 0.499843450 0.078290770
0.499992400 0.000008100 0.078134810
0.249863950 0.250239660 0.078263260
0.250111160 0.000031330 0.078122060
0.000257510 0.250199010 0.078210540
0.500032170 0.500102420 0.078128130
0.250111850 0.750010700 0.078133200
0.249911010 0.499887540 0.078248120
0.000200080 0.749705520 0.078179110
0.750180260 0.249896380 0.078131400
0.750087840 0.000080240 0.078136230
0.499773380 0.250127870 0.078168370
0.999992250 0.000087790 0.078123380
0.332643220 0.333120290 0.156096870
0.084243090 0.582032340 0.156308240
0.084490980 0.333498550 0.156565500
0.833674110 0.582915430 0.155692060
0.584128980 0.082973310 0.155475610
0.584055700 0.832828880 0.155614040
0.333974040 0.082436560 0.155605790
0.834083870 0.832910610 0.155450220
0.583940380 0.582538580 0.155733710
0.584549390 0.332181070 0.155276660
0.333839530 0.583231620 0.155501460
0.834219240 0.332576670 0.155465530
0.333695420 0.832805490 0.155665650
0.083514330 0.083069040 0.155444620
0.083321460 0.833200100 0.155380070
0.833904670 0.082780410 0.155835630
0.419992580 0.415202970 0.233481980
0.419717700 0.163049800 0.234488160
0.167986600 0.414645400 0.236791380
0.668234700 0.165080590 0.235186080
0.167772570 0.667403390 0.234451720
0.917614240 0.915612940 0.234948320
0.915900340 0.667029520 0.234715060
0.667980020 0.915240890 0.234846790
0.167997270 0.163172890 0.234566180
0.915649960 0.415647600 0.234705560
0.917600710 0.165324320 0.234930920
0.668040890 0.415363210 0.235011020
0.418091320 0.914694430 0.234887720
0.417986420 0.665609340 0.235324410
0.167741650 0.915292030 0.234826790
0.667266320 0.665608760 0.234976080
0.475150100 0.351765860 0.330976460
0.396025840 0.510597270 0.317830810
0.251324330 0.431021130 0.323246860
0.086062160 0.510172820 0.320897120
0.388828610 0.439989930 0.336552550
0.169177870 0.421450320 0.313851840
0.531186430 0.466793730 0.403864930
0.283343090 0.596104370 0.430613680
0.398848860 0.471742030 0.412548720
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66668732 0.66672460 0.99972723
0.41671538 0.91669450 0.99972617
0.41671919 0.66672047 0.99973345
0.16670795 0.91671065 0.99969821
0.91667800 0.41668294 0.99971907
0.91664831 0.16665750 0.99968571
0.66670635 0.41670178 0.99969694
0.16668511 0.16668462 0.99971890
0.91666265 0.91679991 0.99969989
0.91666580 0.66677959 0.99972380
0.66670924 0.91671815 0.99969633
0.16669326 0.66676202 0.99973373
0.66680093 0.16666641 0.99969088
0.41676585 0.41669535 0.99973143
0.41677506 0.16667268 0.99972328
0.16671015 0.41671246 0.99969342
0.75006983 0.74992878 0.07814289
0.75007023 0.50007608 0.07813407
0.50006880 0.74999641 0.07820381
0.00031189 0.49984345 0.07829077
0.49999240 0.00000810 0.07813481
0.24986395 0.25023966 0.07826326
0.25011116 0.00003133 0.07812206
0.00025751 0.25019901 0.07821054
0.50003217 0.50010242 0.07812813
0.25011185 0.75001070 0.07813320
0.24991101 0.49988754 0.07824812
0.00020008 0.74970552 0.07817911
0.75018026 0.24989638 0.07813140
0.75008784 0.00008024 0.07813623
0.49977338 0.25012787 0.07816837
0.99999225 0.00008779 0.07812338
0.33264322 0.33312029 0.15609687
0.08424309 0.58203234 0.15630824
0.08449098 0.33349855 0.15656550
0.83367411 0.58291543 0.15569206
0.58412898 0.08297331 0.15547561
0.58405570 0.83282888 0.15561404
0.33397404 0.08243656 0.15560579
0.83408387 0.83291061 0.15545022
0.58394038 0.58253858 0.15573371
0.58454939 0.33218107 0.15527666
0.33383953 0.58323162 0.15550146
0.83421924 0.33257667 0.15546553
0.33369542 0.83280549 0.15566565
0.08351433 0.08306904 0.15544462
0.08332146 0.83320010 0.15538007
0.83390467 0.08278041 0.15583563
0.41999258 0.41520297 0.23348198
0.41971770 0.16304980 0.23448816
0.16798660 0.41464540 0.23679138
0.66823470 0.16508059 0.23518608
0.16777257 0.66740339 0.23445172
0.91761424 0.91561294 0.23494832
0.91590034 0.66702952 0.23471506
0.66798002 0.91524089 0.23484679
0.16799727 0.16317289 0.23456618
0.91564996 0.41564760 0.23470556
0.91760071 0.16532432 0.23493092
0.66804089 0.41536321 0.23501102
0.41809132 0.91469443 0.23488772
0.41798642 0.66560934 0.23532441
0.16774165 0.91529203 0.23482679
0.66726632 0.66560876 0.23497608
0.47515010 0.35176586 0.33097646
0.39602584 0.51059727 0.31783081
0.25132433 0.43102113 0.32324686
0.08606216 0.51017282 0.32089712
0.38882861 0.43998993 0.33655255
0.16917787 0.42145032 0.31385184
0.53118643 0.46679373 0.40386493
0.28334309 0.59610437 0.43061368
0.39884886 0.47174203 0.41254872
position of ions in cartesian coordinates (Angst):
11.08745012 6.40158094 29.04448539
9.70173186 8.80167620 29.04445460
8.31605557 6.40154129 29.04466610
6.93001401 8.80183126 29.04364229
12.47297835 4.00079668 29.04424833
11.08664566 1.60016816 29.04327914
9.70167210 4.00097758 29.04360540
2.77202900 1.60042855 29.04424339
15.24518158 8.80268829 29.04369110
13.85924136 6.40210893 29.04438574
12.47351989 8.80190327 29.04358767
5.54427342 6.40194023 29.04467423
8.31666213 1.60025371 29.04342934
6.93057113 4.00091584 29.04460741
5.54468507 1.60031391 29.04437064
4.15832344 4.00108012 29.04350313
12.47314188 7.20046896 2.27023928
11.08810037 4.80149900 2.26998304
9.70178037 7.20111831 2.27200915
2.77431506 4.79926540 2.27453555
5.54341064 0.00007777 2.27000454
4.15740767 2.40268536 2.27373632
2.77313109 0.00030082 2.26963412
1.38982069 2.40229506 2.27220468
8.31609942 4.80175191 2.26981047
6.93061187 7.20125552 2.26995776
5.54183995 4.79968873 2.27329647
4.15817332 7.19832532 2.27129156
9.70246160 2.39938935 2.26990547
8.31659367 0.00077043 2.27004579
6.92750882 2.40161201 2.27097954
11.08730073 0.00084292 2.26967247
5.53461778 3.19846680 4.53499027
4.16046188 5.58840507 4.54113108
2.78547558 3.20209868 4.54860510
12.47422402 5.59688409 4.52322956
6.93613798 0.79667131 4.51694117
11.09211238 7.99643734 4.52096289
4.15971973 0.79151768 4.52072321
13.86460276 7.99722207 4.51620353
9.70336208 5.59326575 4.52443960
8.32226978 3.18944885 4.51116119
6.93436080 5.59992000 4.51769217
11.09252742 3.19324722 4.51664832
8.31626333 7.99621276 4.52246229
1.38640409 0.79759046 4.51604084
5.54257978 8.00000162 4.51416550
9.70430674 0.79481917 4.52740062
6.95807263 3.98658670 6.78321422
5.55722658 1.56552869 6.81244617
4.16101667 3.98123317 6.87936026
8.32376728 1.58502740 6.83272243
5.55979502 6.40809837 6.81138750
15.24915185 8.79129156 6.82581493
13.85214026 6.40450864 6.81903816
12.47941978 8.78771931 6.82286523
2.76710969 1.56671055 6.81471284
12.45584122 3.99085583 6.81876216
11.08981440 1.58736758 6.82530941
9.70904772 3.98812525 6.82763651
9.70589948 8.78247245 6.82405435
8.32394572 6.39087273 6.83674125
6.93361049 8.78821033 6.82228419
11.08768383 6.39086716 6.82662142
7.21793809 3.37749293 9.61566382
7.22116931 4.90251860 9.23375101
5.17575179 4.13846534 9.39110031
3.78228007 4.89844323 9.32283470
6.74996609 4.22457961 9.77766268
4.21194690 4.04657086 9.11815234
8.47685852 4.48193729 11.73324954
6.44587127 5.72351819 12.51036519
7.03707577 4.52944857 11.98553457
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4220442E+04 (-0.2538513E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.772099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792212
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400305.41157268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16784631
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00119589
eigenvalues EBANDS = 2458.11433490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.44216248 eV
energy without entropy = 4220.44096659 energy(sigma->0) = 4220.44176385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4325913E+04 (-0.3928946E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.772099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792212
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400305.41157268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16784631
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00334307
eigenvalues EBANDS = -1867.79403028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.47074166 eV
energy without entropy = -105.46739859 energy(sigma->0) = -105.46962731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3210669E+03 (-0.3007133E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.772099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792212
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400305.41157268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16784631
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01233585
eigenvalues EBANDS = -2188.87665055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.53768301 eV
energy without entropy = -426.55001886 energy(sigma->0) = -426.54179496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8546852E+01 (-0.8424402E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.772099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792212
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400305.41157268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16784631
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01620153
eigenvalues EBANDS = -2197.42736832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08453510 eV
energy without entropy = -435.10073663 energy(sigma->0) = -435.08993561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2995371E+00 (-0.2988413E+00)
number of electron 674.0000014 magnetization 69.8842872
augmentation part 188.3678734 magnetization 53.5928711
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.772099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10080E+02 rms(broyden)= 0.10079E+02
rms(prec ) = 0.10153E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792212
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400305.41157268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16784631
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01583806
eigenvalues EBANDS = -2197.72654195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.38407220 eV
energy without entropy = -435.39991026 energy(sigma->0) = -435.38935155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4648035E+02 (-0.1074760E+02)
number of electron 674.0000015 magnetization 67.1312620
augmentation part 199.5965916 magnetization 51.1010622
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.880928 electrons x Angstroem
Tr[quadrupol] -14388.409956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022703 eV
added-field ion interaction 15.963082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73384E+01 rms(broyden)= 0.73377E+01
rms(prec ) = 0.78819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.59256137
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399450.73321615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36580589
PAW double counting = 52170.55799507 -50462.75786674
entropy T*S EENTRO = 0.00706114
eigenvalues EBANDS = -2937.00657453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90372173 eV
energy without entropy = -388.91078287 energy(sigma->0) = -388.90607544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.4376324E+03 (-0.4695231E+02)
number of electron 674.0000013 magnetization 65.6127504
augmentation part 180.9651209 magnetization 44.6298998
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.838623 electrons x Angstroem
Tr[quadrupol] -14396.361860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.368155 eV
added-field ion interaction -389.170421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15099E+02 rms(broyden)= 0.15099E+02
rms(prec ) = 0.20394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
1.0508 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 963.11360562
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400351.74637365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51453290
PAW double counting = 56061.39868243 -54385.89569518
entropy T*S EENTRO = 0.01348181
eigenvalues EBANDS = -2027.00489989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -826.53615373 eV
energy without entropy = -826.54963554 energy(sigma->0) = -826.54064767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.3283155E+03 (-0.1199856E+02)
number of electron 674.0000015 magnetization 62.7287688
augmentation part 195.6728218 magnetization 50.5789356
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.252775 electrons x Angstroem
Tr[quadrupol] -14406.523271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148468 eV
added-field ion interaction 108.036040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91453E+01 rms(broyden)= 0.91449E+01
rms(prec ) = 0.10312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
1.4004 0.3364 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.53975385
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400066.34953585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11632615
PAW double counting = 58023.80077873 -56372.95671342
entropy T*S EENTRO = -0.00840534
eigenvalues EBANDS = -2457.43340508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.22068873 eV
energy without entropy = -498.21228339 energy(sigma->0) = -498.21788695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.8693473E+02 (-0.6846432E+01)
number of electron 674.0000015 magnetization 60.1356209
augmentation part 200.4656483 magnetization 48.9643401
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.293734 electrons x Angstroem
Tr[quadrupol] -14382.997008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002524 eV
added-field ion interaction -9.704633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55593E+01 rms(broyden)= 0.55590E+01
rms(prec ) = 0.73373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.7214 0.6318 0.3783 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.94502509
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399428.70289182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13487115
PAW double counting = 60870.73329277 -59250.70108554
entropy T*S EENTRO = -0.01228607
eigenvalues EBANDS = -2864.75339348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28595569 eV
energy without entropy = -411.27366961 energy(sigma->0) = -411.28186033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.1830894E+02 (-0.4309903E+01)
number of electron 674.0000015 magnetization 58.5153394
augmentation part 200.0339333 magnetization 43.4414051
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.401179 electrons x Angstroem
Tr[quadrupol] -14409.844637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168674 eV
added-field ion interaction -57.839575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44905E+01 rms(broyden)= 0.44903E+01
rms(prec ) = 0.63143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
1.8714 0.6047 0.4397 0.3767 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.64393343
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400038.32499108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.56979144
PAW double counting = 61476.93983511 -59850.64963302
entropy T*S EENTRO = -0.02083845
eigenvalues EBANDS = -2197.20562778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.97701812 eV
energy without entropy = -392.95617967 energy(sigma->0) = -392.97007197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1198706E+02 (-0.2143830E+01)
number of electron 674.0000015 magnetization 56.9155396
augmentation part 199.6167521 magnetization 40.3824791
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.048522 electrons x Angstroem
Tr[quadrupol] -14420.742722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032163 eV
added-field ion interaction -40.898686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40468E+01 rms(broyden)= 0.40465E+01
rms(prec ) = 0.50089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.1271 0.6579 0.4177 0.4177 0.1253 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.72133354
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400271.73141141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.04637624
PAW double counting = 61985.95806946 -60361.34081908
entropy T*S EENTRO = -0.01383803
eigenvalues EBANDS = -1968.70017841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98995547 eV
energy without entropy = -380.97611744 energy(sigma->0) = -380.98534279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.6960668E+01 (-0.7309500E+00)
number of electron 674.0000015 magnetization 55.8673299
augmentation part 200.5966979 magnetization 39.6439867
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.106424 electrons x Angstroem
Tr[quadrupol] -14411.728431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -5.103753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25675E+01 rms(broyden)= 0.25667E+01
rms(prec ) = 0.31992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0806 0.5633 0.5633 0.4377 0.4377 0.1248 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54809772
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -400059.44469410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28499059
PAW double counting = 62701.93745538 -61085.91588099
entropy T*S EENTRO = 0.00015850
eigenvalues EBANDS = -2198.50992665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.02928733 eV
energy without entropy = -374.02944583 energy(sigma->0) = -374.02934017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.4019345E+00 (-0.3354203E+00)
number of electron 674.0000015 magnetization 55.1660118
augmentation part 200.8845880 magnetization 39.2668793
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.261546 electrons x Angstroem
Tr[quadrupol] -14406.076934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002001 eV
added-field ion interaction 10.201886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21277E+01 rms(broyden)= 0.21277E+01
rms(prec ) = 0.26419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.0787 0.5743 0.5743 0.4484 0.4484 0.1249 0.3426 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85206637
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399926.24606687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06128216
PAW double counting = 62535.67617910 -60918.66949060
entropy T*S EENTRO = -0.00226498
eigenvalues EBANDS = -2347.17343925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.43122185 eV
energy without entropy = -374.42895688 energy(sigma->0) = -374.43046686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.3516764E+00 (-0.1279173E+00)
number of electron 674.0000015 magnetization 53.5821884
augmentation part 200.9323991 magnetization 37.6002964
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.383569 electrons x Angstroem
Tr[quadrupol] -14402.494736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004304 eV
added-field ion interaction 16.105945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13596E+01 rms(broyden)= 0.13595E+01
rms(prec ) = 0.15460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
2.1138 0.8426 0.8426 0.5425 0.4249 0.4249 0.1249 0.2574 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75382329
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399853.45726556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37121297
PAW double counting = 62502.44581479 -60885.17579753
entropy T*S EENTRO = -0.00984137
eigenvalues EBANDS = -2424.07800425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.07954542 eV
energy without entropy = -374.06970406 energy(sigma->0) = -374.07626497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.4990674E+01 (-0.1470090E+00)
number of electron 674.0000015 magnetization 51.2506758
augmentation part 201.1057230 magnetization 35.4325193
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.591727 electrons x Angstroem
Tr[quadrupol] -14396.448353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010243 eV
added-field ion interaction 37.204782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13208E+01 rms(broyden)= 0.13207E+01
rms(prec ) = 0.15041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
2.0636 1.0197 1.0197 0.5231 0.5231 0.3664 0.3664 0.1249 0.2392 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.84672059
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399731.12776872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.53934596
PAW double counting = 62565.63175969 -60949.05216488
entropy T*S EENTRO = -0.00629916
eigenvalues EBANDS = -2567.97232536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.07021966 eV
energy without entropy = -379.06392050 energy(sigma->0) = -379.06811994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.5765792E+01 (-0.1524774E+00)
number of electron 674.0000015 magnetization 48.6858364
augmentation part 200.9275367 magnetization 33.5142132
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.799498 electrons x Angstroem
Tr[quadrupol] -14394.485926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018700 eV
added-field ion interaction 59.809928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13984E+01 rms(broyden)= 0.13984E+01
rms(prec ) = 0.17105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
1.6390 1.6390 0.9632 0.6825 0.6825 0.3973 0.3973 0.1249 0.3080 0.2661
0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.44341051
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399694.12959172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32630525
PAW double counting = 62540.72490518 -60922.47822341
entropy T*S EENTRO = -0.02248845
eigenvalues EBANDS = -2631.77084128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.83601172 eV
energy without entropy = -384.81352327 energy(sigma->0) = -384.82851557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.4177828E+01 (-0.1784235E+00)
number of electron 674.0000015 magnetization 47.0107105
augmentation part 200.4978774 magnetization 32.2108633
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.913196 electrons x Angstroem
Tr[quadrupol] -14395.360880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024396 eV
added-field ion interaction 68.315662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92197E+00 rms(broyden)= 0.92194E+00
rms(prec ) = 0.10147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
1.8570 1.8570 0.8284 0.6807 0.6807 0.5568 0.3685 0.3685 0.1249 0.2602
0.2293 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.94344726
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399725.05300490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.56120953
PAW double counting = 62438.31954376 -60817.15011629
entropy T*S EENTRO = -0.00128628
eigenvalues EBANDS = -2613.70414462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01383931 eV
energy without entropy = -389.01255303 energy(sigma->0) = -389.01341055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) :-0.2297233E+01 (-0.4967812E-01)
number of electron 674.0000015 magnetization 44.8528569
augmentation part 200.4289006 magnetization 30.4472783
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.029023 electrons x Angstroem
Tr[quadrupol] -14394.284765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030978 eV
added-field ion interaction 52.418960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62818E+00 rms(broyden)= 0.62815E+00
rms(prec ) = 0.64363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
1.9318 1.9318 0.6587 0.6587 0.8473 0.7530 0.4072 0.4072 0.3626 0.1249
0.2537 0.2451 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.04016455
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399725.87948937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.76851897
PAW double counting = 62427.62639185 -60806.01005368
entropy T*S EENTRO = -0.00971784
eigenvalues EBANDS = -2597.91739928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.31107259 eV
energy without entropy = -391.30135474 energy(sigma->0) = -391.30783331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.2860672E+01 (-0.4692542E-01)
number of electron 674.0000015 magnetization 42.5408945
augmentation part 200.5332195 magnetization 28.8016880
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.119440 electrons x Angstroem
Tr[quadrupol] -14393.548530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036661 eV
added-field ion interaction 73.724673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66522E+00 rms(broyden)= 0.66517E+00
rms(prec ) = 0.71343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.0558 2.0558 0.8543 0.8543 0.7107 0.7107 0.4845 0.4007 0.4007 0.1249
0.3431 0.2528 0.2402 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.34019427
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399694.57861142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.59107368
PAW double counting = 62448.45467473 -60827.55399387
entropy T*S EENTRO = -0.01266027
eigenvalues EBANDS = -2650.48293430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17174495 eV
energy without entropy = -394.15908468 energy(sigma->0) = -394.16752486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.2184703E+01 (-0.5402457E-01)
number of electron 674.0000015 magnetization 38.6279130
augmentation part 200.4907091 magnetization 25.7322707
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.124266 electrons x Angstroem
Tr[quadrupol] -14393.164799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036977 eV
added-field ion interaction 74.042533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65892E+00 rms(broyden)= 0.65887E+00
rms(prec ) = 0.72772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
2.2873 2.2873 1.0933 1.0933 0.6745 0.6745 0.6065 0.3871 0.3871 0.1249
0.3796 0.3095 0.2526 0.2332 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.65773802
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399687.70537790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.98695604
PAW double counting = 62416.91584044 -60796.23909289
entropy T*S EENTRO = -0.01324550
eigenvalues EBANDS = -2658.02977816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.35644773 eV
energy without entropy = -396.34320223 energy(sigma->0) = -396.35203256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12334
total energy-change (2. order) :-0.3977824E+01 (-0.1261575E+00)
number of electron 674.0000015 magnetization 34.7237614
augmentation part 200.4177602 magnetization 23.3322684
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.116100 electrons x Angstroem
Tr[quadrupol] -14392.976807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036442 eV
added-field ion interaction 66.844689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67173E+00 rms(broyden)= 0.67171E+00
rms(prec ) = 0.73437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
2.6859 2.2943 1.1866 1.1866 0.6607 0.6607 0.5830 0.3857 0.3857 0.4419
0.3834 0.1249 0.2523 0.1930 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.46042849
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399691.69653137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.16218631
PAW double counting = 62337.57469334 -60716.58935076
entropy T*S EENTRO = -0.01139702
eigenvalues EBANDS = -2648.30481249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.33427127 eV
energy without entropy = -400.32287425 energy(sigma->0) = -400.33047226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.3273857E+01 (-0.1095684E+00)
number of electron 674.0000015 magnetization 28.7452179
augmentation part 200.3185577 magnetization 18.5903027
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.047294 electrons x Angstroem
Tr[quadrupol] -14392.759663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032087 eV
added-field ion interaction 53.349669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58687E+00 rms(broyden)= 0.58686E+00
rms(prec ) = 0.66539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
4.3682 2.2152 1.2838 1.2838 0.6621 0.6621 0.6958 0.6958 0.4511 0.3916
0.3916 0.1249 0.3148 0.2525 0.2415 0.1927 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.96976304
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399697.40370545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.87844561
PAW double counting = 62256.84049692 -60635.39282211
entropy T*S EENTRO = -0.01652704
eigenvalues EBANDS = -2630.55429137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60812818 eV
energy without entropy = -403.59160114 energy(sigma->0) = -403.60261917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13124
total energy-change (2. order) :-0.4708436E+01 (-0.2188592E+00)
number of electron 674.0000015 magnetization 25.1011883
augmentation part 200.1087129 magnetization 17.4241503
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.829470 electrons x Angstroem
Tr[quadrupol] -14393.775791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020128 eV
added-field ion interaction 39.778783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79926E+00 rms(broyden)= 0.79925E+00
rms(prec ) = 0.98724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
4.9757 2.2912 1.3375 1.3375 0.6711 0.6711 0.6876 0.6876 0.4832 0.3892
0.3892 0.1249 0.2889 0.2889 0.2433 0.2334 0.1926 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.41083659
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399722.10982926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.72505405
PAW double counting = 62137.86659774 -60515.72861930
entropy T*S EENTRO = -0.02878904
eigenvalues EBANDS = -2594.52232719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31656419 eV
energy without entropy = -408.28777515 energy(sigma->0) = -408.30696784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12017
total energy-change (2. order) :-0.1415494E+01 (-0.7257160E-01)
number of electron 674.0000015 magnetization 24.7980488
augmentation part 199.9843215 magnetization 18.7651408
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.702966 electrons x Angstroem
Tr[quadrupol] -14396.732926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014457 eV
added-field ion interaction 58.880600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73573E+00 rms(broyden)= 0.73573E+00
rms(prec ) = 0.90235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
4.9080 2.2623 1.3185 1.3185 0.6697 0.6697 0.7002 0.7002 0.4874 0.3892
0.3892 0.1249 0.2980 0.2980 0.2459 0.2388 0.1925 0.1906 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.51832554
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399755.02430508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74001212
PAW double counting = 62051.82993944 -60429.24729152
entropy T*S EENTRO = -0.02042547
eigenvalues EBANDS = -2581.59882539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73205813 eV
energy without entropy = -409.71163266 energy(sigma->0) = -409.72524964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.1330089E+00 (-0.2819948E-02)
number of electron 674.0000015 magnetization 24.8201351
augmentation part 199.9730085 magnetization 18.9221918
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.718978 electrons x Angstroem
Tr[quadrupol] -14397.637954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015123 eV
added-field ion interaction 73.092688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70144E+00 rms(broyden)= 0.70144E+00
rms(prec ) = 0.85161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
4.9143 2.2632 1.3191 1.3191 0.6690 0.6690 0.6993 0.6993 0.4841 0.3894
0.3894 0.1249 0.2971 0.2971 0.2459 0.2388 0.1925 0.1909 0.1520 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.72974744
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399758.43867470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59746524
PAW double counting = 62044.67605935 -60422.07356197
entropy T*S EENTRO = -0.02062398
eigenvalues EBANDS = -2592.40599067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86506705 eV
energy without entropy = -409.84444308 energy(sigma->0) = -409.85819240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.6471456E-01 (-0.6534691E-03)
number of electron 674.0000015 magnetization 24.7441907
augmentation part 199.9718191 magnetization 18.8329409
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.739673 electrons x Angstroem
Tr[quadrupol] -14397.898424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016006 eV
added-field ion interaction 81.817195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68668E+00 rms(broyden)= 0.68668E+00
rms(prec ) = 0.82857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
4.9121 2.2631 1.3184 1.3184 0.6690 0.6690 0.6996 0.6996 0.4839 0.3894
0.3894 0.1249 0.2973 0.2973 0.2460 0.2388 0.1925 0.1909 0.1151 0.1151
0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.45337104
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399758.29658825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51385479
PAW double counting = 62045.15208591 -60422.54935138
entropy T*S EENTRO = -0.02116228
eigenvalues EBANDS = -2601.25250367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92978161 eV
energy without entropy = -409.90861934 energy(sigma->0) = -409.92272752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.8880490E-01 (-0.1414001E-03)
number of electron 674.0000015 magnetization 24.9082928
augmentation part 199.9667421 magnetization 19.0241973
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.751482 electrons x Angstroem
Tr[quadrupol] -14398.286664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016521 eV
added-field ion interaction 87.607685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66188E+00 rms(broyden)= 0.66188E+00
rms(prec ) = 0.78913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
4.9491 2.2764 1.3246 1.3246 0.6751 0.6710 0.6710 0.6855 0.6855 0.4905
0.3886 0.3886 0.3437 0.3437 0.1249 0.2949 0.2855 0.2409 0.2409 0.1918
0.1914 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.24334615
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399760.24458664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40891599
PAW double counting = 62044.73539827 -60422.12708342
entropy T*S EENTRO = -0.02187705
eigenvalues EBANDS = -2605.08321204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01858651 eV
energy without entropy = -409.99670946 energy(sigma->0) = -410.01129416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.1222066E+00 (-0.2070964E-03)
number of electron 674.0000015 magnetization 25.0201404
augmentation part 199.9743694 magnetization 19.0782484
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.764398 electrons x Angstroem
Tr[quadrupol] -14398.218700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017094 eV
added-field ion interaction 91.394154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68771E+00 rms(broyden)= 0.68771E+00
rms(prec ) = 0.82717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7790
4.9425 2.2847 1.1693 1.3300 1.3300 0.6702 0.6702 0.6795 0.6795 0.4895
0.4895 0.4877 0.3899 0.3899 0.1249 0.2966 0.2966 0.2473 0.2387 0.1931
0.1914 0.1626 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.02924261
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399755.94537409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30724833
PAW double counting = 62041.65654068 -60419.01518453
entropy T*S EENTRO = -0.02132900
eigenvalues EBANDS = -2613.22244929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14079309 eV
energy without entropy = -410.11946408 energy(sigma->0) = -410.13368342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) : 0.1486492E-01 (-0.1625301E-03)
number of electron 674.0000015 magnetization 24.1630930
augmentation part 199.9798543 magnetization 18.1989798
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.764384 electrons x Angstroem
Tr[quadrupol] -14398.028008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017093 eV
added-field ion interaction 91.392434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72155E+00 rms(broyden)= 0.72155E+00
rms(prec ) = 0.87860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
4.9842 2.2727 1.3267 1.3267 0.7106 0.7106 0.6743 0.6743 0.6762 0.6762
0.4432 0.4432 0.4908 0.3897 0.3897 0.1249 0.3037 0.2832 0.2470 0.2386
0.1935 0.1915 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.02752252
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399752.47276224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35885725
PAW double counting = 62039.43373488 -60416.77994264
entropy T*S EENTRO = -0.02065630
eigenvalues EBANDS = -2616.74319386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12592817 eV
energy without entropy = -410.10527187 energy(sigma->0) = -410.11904274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14792
total energy-change (2. order) : 0.2133403E+00 (-0.1647476E-02)
number of electron 674.0000015 magnetization 23.7542343
augmentation part 199.9542968 magnetization 18.1245958
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.755137 electrons x Angstroem
Tr[quadrupol] -14399.010099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016682 eV
added-field ion interaction 90.286878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59241E+00 rms(broyden)= 0.59241E+00
rms(prec ) = 0.66946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
4.9529 2.2883 1.7138 1.3288 1.3288 0.6582 0.6582 0.6688 0.6688 0.6832
0.6832 0.4980 0.3858 0.3858 0.3586 0.3586 0.1249 0.2997 0.2729 0.2407
0.2407 0.1934 0.1917 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.92237826
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399769.98416712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44170656
PAW double counting = 62044.58754480 -60422.01543919
entropy T*S EENTRO = -0.02397899
eigenvalues EBANDS = -2597.91114447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91258791 eV
energy without entropy = -409.88860893 energy(sigma->0) = -409.90459492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12248
total energy-change (2. order) :-0.5019425E+00 (-0.3391394E-03)
number of electron 674.0000015 magnetization 27.3269503
augmentation part 199.9473927 magnetization 21.8947507
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.749660 electrons x Angstroem
Tr[quadrupol] -14399.368272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016441 eV
added-field ion interaction 89.631985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56209E+00 rms(broyden)= 0.56209E+00
rms(prec ) = 0.61596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
5.3902 5.1922 2.2619 1.3254 1.3254 1.0597 1.0597 0.6696 0.6696 0.7037
0.7037 0.7108 0.4417 0.4417 0.3952 0.3952 0.3093 0.1249 0.2527 0.2527
0.2372 0.1804 0.1804 0.1975 0.1911 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.26772595
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399776.30591159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90647187
PAW double counting = 62045.66789114 -60423.14505782
entropy T*S EENTRO = -0.02457672
eigenvalues EBANDS = -2590.85158545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41453041 eV
energy without entropy = -410.38995368 energy(sigma->0) = -410.40633817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17902
total energy-change (2. order) :-0.1051568E+01 (-0.2622553E-01)
number of electron 674.0000015 magnetization 31.2090922
augmentation part 200.0029322 magnetization 24.1798062
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.754766 electrons x Angstroem
Tr[quadrupol] -14396.239634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016666 eV
added-field ion interaction 90.242483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97674E+00 rms(broyden)= 0.97673E+00
rms(prec ) = 0.12607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
8.5063 5.5484 2.2626 1.3303 1.3303 1.1618 1.1618 0.6723 0.6723 0.7435
0.7435 0.6928 0.5209 0.4569 0.3946 0.3946 0.3294 0.2994 0.1249 0.2548
0.2419 0.2419 0.1972 0.1915 0.1794 0.1794 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.87799951
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399724.24487223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69095436
PAW double counting = 62028.64485216 -60405.75317312
entropy T*S EENTRO = -0.02864794
eigenvalues EBANDS = -2644.72372288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46609791 eV
energy without entropy = -411.43744997 energy(sigma->0) = -411.45654859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17445
total energy-change (2. order) : 0.1335313E+01 (-0.1189701E-01)
number of electron 674.0000015 magnetization 32.2391822
augmentation part 200.0258725 magnetization 23.1906517
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.787812 electrons x Angstroem
Tr[quadrupol] -14394.634929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018157 eV
added-field ion interaction 94.193641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10709E+01 rms(broyden)= 0.10709E+01
rms(prec ) = 0.14137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
9.5560 5.4807 2.2414 1.3139 1.3139 1.2136 1.2136 0.6736 0.6736 0.7582
0.7582 0.6112 0.6112 0.4478 0.3943 0.3943 0.3180 0.1249 0.2669 0.2669
0.2531 0.2441 0.1804 0.1804 0.2011 0.1930 0.1873 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.82766604
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399696.18863016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57661453
PAW double counting = 62049.01877892 -60425.88608881
entropy T*S EENTRO = -0.02494544
eigenvalues EBANDS = -2677.52469270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13078540 eV
energy without entropy = -410.10583996 energy(sigma->0) = -410.12247026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12801
total energy-change (2. order) : 0.2935628E+00 (-0.6188706E-03)
number of electron 674.0000015 magnetization 29.7434732
augmentation part 200.0289473 magnetization 20.2676659
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.797312 electrons x Angstroem
Tr[quadrupol] -14394.349145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018598 eV
added-field ion interaction 95.329491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10853E+01 rms(broyden)= 0.10853E+01
rms(prec ) = 0.14329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
8.2209 5.7614 2.2873 1.3486 1.3486 1.1458 1.1458 0.5643 0.6717 0.6717
0.7556 0.7556 0.6366 0.6366 0.3943 0.3943 0.4310 0.3368 0.3052 0.3052
0.1249 0.2550 0.2393 0.2335 0.1967 0.1915 0.1797 0.1797 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.96307512
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399690.96345384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96084268
PAW double counting = 62060.18299103 -60437.03858992
entropy T*S EENTRO = -0.01922365
eigenvalues EBANDS = -2683.99337620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83722256 eV
energy without entropy = -409.81799892 energy(sigma->0) = -409.83081468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15649
total energy-change (2. order) :-0.3576676E+00 (-0.3465625E-02)
number of electron 674.0000015 magnetization 25.6093336
augmentation part 200.0051545 magnetization 17.3106638
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.747238 electrons x Angstroem
Tr[quadrupol] -14394.878286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016335 eV
added-field ion interaction 89.342473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11223E+01 rms(broyden)= 0.11223E+01
rms(prec ) = 0.14802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
6.1401 5.5563 2.1698 2.3548 1.3836 1.3836 1.1125 1.1125 0.6704 0.6704
0.7621 0.7621 0.6559 0.6559 0.3941 0.3941 0.4236 0.3505 0.3505 0.3105
0.1249 0.2545 0.2405 0.2378 0.1797 0.1797 0.1969 0.1914 0.1687 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.97831992
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399703.83182946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.56621272
PAW double counting = 62020.08294734 -60396.76592081
entropy T*S EENTRO = -0.03169534
eigenvalues EBANDS = -2665.26343672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19489014 eV
energy without entropy = -410.16319479 energy(sigma->0) = -410.18432502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17148
total energy-change (2. order) :-0.7255870E+00 (-0.9389327E-02)
number of electron 674.0000015 magnetization 28.5085146
augmentation part 199.9517765 magnetization 22.4766778
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.637683 electrons x Angstroem
Tr[quadrupol] -14395.406966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011896 eV
added-field ion interaction 76.243661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13004E+01 rms(broyden)= 0.13004E+01
rms(prec ) = 0.17256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
8.3554 6.1210 2.2870 1.3823 1.3823 1.0813 1.0813 0.8493 0.8493 0.7731
0.7731 0.6702 0.6702 0.6686 0.6686 0.3945 0.3945 0.4053 0.4053 0.3314
0.3068 0.1249 0.2546 0.2385 0.2385 0.1796 0.1796 0.1970 0.1914 0.1703
0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.88394686
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399721.48139470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05116697
PAW double counting = 61941.51201176 -60317.71368422
entropy T*S EENTRO = -0.01757453
eigenvalues EBANDS = -2635.22546145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92047709 eV
energy without entropy = -410.90290256 energy(sigma->0) = -410.91461891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16290
total energy-change (2. order) : 0.1212913E+01 (-0.4792410E-02)
number of electron 674.0000015 magnetization 33.7116871
augmentation part 199.9900912 magnetization 25.9819852
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.580172 electrons x Angstroem
Tr[quadrupol] -14394.193546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009847 eV
added-field ion interaction 46.864342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12105E+01 rms(broyden)= 0.12105E+01
rms(prec ) = 0.16048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
12.4679 6.2756 2.2511 1.5271 1.5271 1.4219 1.4219 0.9599 0.9599 0.8110
0.8110 0.6689 0.6689 0.6710 0.6710 0.3946 0.3946 0.4141 0.3963 0.3963
0.3083 0.1249 0.2614 0.2583 0.2372 0.2372 0.1796 0.1796 0.1968 0.1915
0.1709 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.50667723
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399717.78745728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.28076224
PAW double counting = 61997.05256978 -60373.72854667
entropy T*S EENTRO = -0.03461863
eigenvalues EBANDS = -2609.06746267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70756378 eV
energy without entropy = -409.67294515 energy(sigma->0) = -409.69602423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17889
total energy-change (2. order) : 0.9305542E+00 (-0.2888282E-01)
number of electron 674.0000015 magnetization 37.3692282
augmentation part 199.9503683 magnetization 27.4237804
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.626552 electrons x Angstroem
Tr[quadrupol] -14396.217642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011485 eV
added-field ion interaction 58.088332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79729E+00 rms(broyden)= 0.79727E+00
rms(prec ) = 0.94320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
15.0894 6.1750 2.2736 1.6533 1.6533 1.4205 1.4205 0.9583 0.9583 0.8182
0.8182 0.6683 0.6683 0.6631 0.6631 0.3947 0.3947 0.4324 0.3962 0.3962
0.3106 0.1249 0.2583 0.2583 0.2360 0.2360 0.1797 0.1797 0.1918 0.1967
0.1804 0.1729 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.72902901
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399744.19751499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.92682070
PAW double counting = 62060.28167309 -60437.36121044
entropy T*S EENTRO = -0.00431439
eigenvalues EBANDS = -2593.22200474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77700953 eV
energy without entropy = -408.77269514 energy(sigma->0) = -408.77557140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16068
total energy-change (2. order) :-0.1166604E+01 (-0.4869882E-02)
number of electron 674.0000015 magnetization 27.7913223
augmentation part 199.9435609 magnetization 17.5080399
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.659936 electrons x Angstroem
Tr[quadrupol] -14395.929799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012741 eV
added-field ion interaction 65.121356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96237E+00 rms(broyden)= 0.96237E+00
rms(prec ) = 0.10830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
9.6595 8.0462 2.2244 1.6385 1.6385 1.5190 1.5190 0.8756 0.8756 0.5517
0.7740 0.7740 0.6690 0.6690 0.6311 0.6311 0.5907 0.3947 0.3947 0.4200
0.4200 0.3202 0.1249 0.2966 0.2641 0.2523 0.2373 0.2373 0.1796 0.1796
0.1968 0.1915 0.1708 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.76079697
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399732.98260437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.04625644
PAW double counting = 62078.66875158 -60455.75818619
entropy T*S EENTRO = 0.00507458
eigenvalues EBANDS = -2611.75421512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94361388 eV
energy without entropy = -409.94868846 energy(sigma->0) = -409.94530541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1965803E+01 (-0.5406023E-01)
number of electron 674.0000015 magnetization 27.0710502
augmentation part 199.8345732 magnetization 18.9158139
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.501331 electrons x Angstroem
Tr[quadrupol] -14402.169910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007353 eV
added-field ion interaction 52.462060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61416E+00 rms(broyden)= 0.61412E+00
rms(prec ) = 0.68839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
8.5995 8.6640 2.1973 1.5415 1.5415 1.5808 1.5808 1.2205 0.7993 0.7993
0.7915 0.7915 0.6703 0.6703 0.6551 0.6551 0.6161 0.3946 0.3946 0.4367
0.4146 0.3580 0.3111 0.3111 0.1249 0.2525 0.2525 0.2368 0.2368 0.1796
0.1796 0.1968 0.1915 0.1709 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.10688904
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399844.33864098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68471713
PAW double counting = 62063.53132091 -60440.96498974
entropy T*S EENTRO = -0.02210243
eigenvalues EBANDS = -2486.97712332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90941717 eV
energy without entropy = -411.88731474 energy(sigma->0) = -411.90204970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17108
total energy-change (2. order) :-0.1422946E+01 (-0.8924302E-02)
number of electron 674.0000015 magnetization 22.4379431
augmentation part 199.8276572 magnetization 14.3561614
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.322025 electrons x Angstroem
Tr[quadrupol] -14403.617836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction 33.698455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62367E+00 rms(broyden)= 0.62366E+00
rms(prec ) = 0.72237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
9.3276 4.1691 4.1691 2.0668 1.7108 1.7108 1.4110 1.4110 0.9347 0.9347
0.6908 0.6908 0.6702 0.6702 0.7026 0.7026 0.5577 0.5577 0.3946 0.3946
0.4328 0.4328 0.3840 0.1249 0.3086 0.2874 0.2573 0.2471 0.2372 0.2372
0.1796 0.1796 0.1968 0.1915 0.1709 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.34760326
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399873.59027038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33498571
PAW double counting = 62110.30955275 -60488.19860194
entropy T*S EENTRO = -0.01903713
eigenvalues EBANDS = -2438.58710725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33236275 eV
energy without entropy = -413.31332563 energy(sigma->0) = -413.32601704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17494
total energy-change (2. order) :-0.8305638E+00 (-0.1516700E-01)
number of electron 674.0000015 magnetization 11.6093426
augmentation part 199.8328927 magnetization 5.6602052
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.073766 electrons x Angstroem
Tr[quadrupol] -14405.943918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 7.499162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68925E+00 rms(broyden)= 0.68924E+00
rms(prec ) = 0.82453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
12.4413 4.3902 4.3902 1.9672 1.9672 1.8623 1.2634 1.2634 1.0406 1.0406
0.7022 0.7022 0.6700 0.6700 0.7136 0.7136 0.5820 0.5820 0.3947 0.3947
0.4450 0.4450 0.4455 0.3396 0.1249 0.3026 0.2813 0.2553 0.2397 0.2397
0.2343 0.1796 0.1796 0.1968 0.1915 0.1709 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.15118468
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399913.58274458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25977066
PAW double counting = 62131.36701000 -60509.85893445
entropy T*S EENTRO = -0.02341153
eigenvalues EBANDS = -2371.54631353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16292653 eV
energy without entropy = -414.13951500 energy(sigma->0) = -414.15512268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17894
total energy-change (2. order) :-0.1343524E+00 (-0.4356830E-01)
number of electron 674.0000015 magnetization 4.9184826
augmentation part 199.8476159 magnetization 3.0818597
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.355745 electrons x Angstroem
Tr[quadrupol] -14409.678467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003702 eV
added-field ion interaction -22.367449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55860E+00 rms(broyden)= 0.55856E+00
rms(prec ) = 0.64007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
15.6815 4.1549 4.1549 1.9734 1.9528 1.9528 1.2413 1.2413 1.0513 1.0513
0.6859 0.6859 0.7178 0.7178 0.6708 0.6708 0.5512 0.5512 0.5340 0.4536
0.4536 0.3949 0.3949 0.3468 0.1249 0.3078 0.2871 0.2586 0.2510 0.2352
0.2352 0.2330 0.1796 0.1796 0.1968 0.1915 0.1709 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.28103076
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399962.77591948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68763106
PAW double counting = 62050.81795303 -60429.60477036
entropy T*S EENTRO = 0.01054693
eigenvalues EBANDS = -2291.78426307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29727891 eV
energy without entropy = -414.30782583 energy(sigma->0) = -414.30079455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17282
total energy-change (2. order) :-0.7197810E-01 (-0.1276811E-01)
number of electron 674.0000015 magnetization 3.9781477
augmentation part 199.8684612 magnetization 3.1507274
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.434229 electrons x Angstroem
Tr[quadrupol] -14411.988076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005516 eV
added-field ion interaction -18.233121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55380E+00 rms(broyden)= 0.55379E+00
rms(prec ) = 0.73119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
15.9639 4.1000 4.1000 1.9691 1.9691 1.9449 1.2535 1.2535 1.0509 1.0509
0.6722 0.6722 0.7160 0.7160 0.6717 0.6717 0.5080 0.5080 0.5115 0.4783
0.4783 0.3951 0.3951 0.3361 0.3093 0.1249 0.2823 0.2575 0.2403 0.2403
0.2298 0.1796 0.1796 0.2074 0.2074 0.1915 0.1968 0.1709 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.41354476
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399991.61461851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76757079
PAW double counting = 61990.89179926 -60369.63655356
entropy T*S EENTRO = 0.00784378
eigenvalues EBANDS = -2267.26935575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36925701 eV
energy without entropy = -414.37710078 energy(sigma->0) = -414.37187160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13360
total energy-change (2. order) : 0.3046025E+00 (-0.7473969E-03)
number of electron 674.0000015 magnetization 4.0789711
augmentation part 199.8742286 magnetization 3.4517251
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.424619 electrons x Angstroem
Tr[quadrupol] -14412.170010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005275 eV
added-field ion interaction -14.028898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57236E+00 rms(broyden)= 0.57236E+00
rms(prec ) = 0.76313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
15.9356 4.0840 4.0840 1.9879 1.9879 1.9097 1.2562 1.2562 1.0532 1.0532
0.6699 0.6699 0.7138 0.7138 0.6726 0.6726 0.4858 0.4858 0.4916 0.4916
0.4927 0.3952 0.3952 0.2274 0.2274 0.3367 0.1249 0.3080 0.2806 0.2571
0.2422 0.2395 0.2336 0.1796 0.1796 0.1709 0.1770 0.1915 0.1969 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.61800915
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399992.75445772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11069325
PAW double counting = 61985.18461108 -60363.93334894
entropy T*S EENTRO = 0.00598317
eigenvalues EBANDS = -2270.36665671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06465449 eV
energy without entropy = -414.07063766 energy(sigma->0) = -414.06664888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) : 0.1770694E-01 (-0.2237325E-03)
number of electron 674.0000015 magnetization 3.8379386
augmentation part 199.8789191 magnetization 3.2026871
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.405485 electrons x Angstroem
Tr[quadrupol] -14412.063611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004810 eV
added-field ion interaction -10.977126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57221E+00 rms(broyden)= 0.57220E+00
rms(prec ) = 0.76600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
16.2329 3.9438 3.9438 2.1005 2.1005 1.7253 1.3431 1.3431 1.0769 1.0769
0.8295 0.8295 0.6070 0.6070 0.6714 0.6714 0.7142 0.7142 0.5655 0.5655
0.5466 0.3947 0.3947 0.4354 0.4354 0.3518 0.1249 0.3119 0.2916 0.2646
0.2543 0.2386 0.2386 0.2345 0.1796 0.1796 0.1968 0.1915 0.1771 0.1709
0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67024565
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399990.43789532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12629436
PAW double counting = 61992.10950380 -60370.92006706
entropy T*S EENTRO = 0.00556437
eigenvalues EBANDS = -2275.67110556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04694755 eV
energy without entropy = -414.05251192 energy(sigma->0) = -414.04880234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14821
total energy-change (2. order) :-0.3620182E+00 (-0.2213344E-02)
number of electron 674.0000015 magnetization 2.5188299
augmentation part 199.8952142 magnetization 1.9797314
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.405467 electrons x Angstroem
Tr[quadrupol] -14412.040910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004810 eV
added-field ion interaction -9.766873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52489E+00 rms(broyden)= 0.52489E+00
rms(prec ) = 0.70209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
17.8298 3.7804 3.7804 2.2186 2.2186 1.6475 1.6475 1.5715 1.1617 1.1617
0.9225 0.9225 0.6412 0.6412 0.6687 0.6687 0.7079 0.7079 0.5898 0.5898
0.6014 0.3947 0.3947 0.4409 0.4409 0.3735 0.3437 0.1249 0.3074 0.2910
0.2591 0.2565 0.2380 0.2380 0.2316 0.1796 0.1796 0.1968 0.1915 0.1771
0.1709 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88049919
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399981.70283266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66516338
PAW double counting = 62009.38746479 -60388.37856075
entropy T*S EENTRO = 0.00473625
eigenvalues EBANDS = -2285.33594813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40896570 eV
energy without entropy = -414.41370196 energy(sigma->0) = -414.41054445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16327
total energy-change (2. order) :-0.6626199E+00 (-0.4790428E-02)
number of electron 674.0000015 magnetization 2.3634268
augmentation part 199.9606880 magnetization 2.1312295
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.418627 electrons x Angstroem
Tr[quadrupol] -14411.626577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005127 eV
added-field ion interaction -10.083882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39986E+00 rms(broyden)= 0.39985E+00
rms(prec ) = 0.52542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
19.2698 3.7294 3.7294 2.2854 2.2854 1.5735 1.5735 1.5683 1.3235 1.3235
0.9483 0.9483 0.6385 0.6385 0.6680 0.6680 0.6909 0.6909 0.6397 0.6397
0.6280 0.5074 0.3946 0.3946 0.4402 0.3898 0.3898 0.3249 0.3054 0.1249
0.2776 0.2570 0.2459 0.2372 0.2372 0.1796 0.1796 0.2263 0.1968 0.1915
0.1771 0.1709 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.56317315
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399956.43682162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70700530
PAW double counting = 62010.81156239 -60390.00744685
entropy T*S EENTRO = 0.00224884
eigenvalues EBANDS = -2309.78181901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07158557 eV
energy without entropy = -415.07383441 energy(sigma->0) = -415.07233518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15131
total energy-change (2. order) :-0.7435096E+00 (-0.1788086E-02)
number of electron 674.0000015 magnetization 1.7139064
augmentation part 199.9913231 magnetization 1.5231987
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.395688 electrons x Angstroem
Tr[quadrupol] -14411.155904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004580 eV
added-field ion interaction -20.156536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46861E+00 rms(broyden)= 0.46861E+00
rms(prec ) = 0.63929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
20.8904 3.6019 3.6019 2.4272 2.4272 1.5935 1.5935 1.6583 1.3926 1.3926
0.9627 0.9627 0.6346 0.6346 0.6669 0.6669 0.7422 0.7422 0.7067 0.7067
0.5719 0.5719 0.3946 0.3946 0.4221 0.4145 0.4145 0.3512 0.3125 0.1249
0.2914 0.2680 0.2549 0.2390 0.2390 0.2362 0.1796 0.1796 0.1968 0.1915
0.2232 0.1771 0.1709 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.49106513
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399941.51992417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97309727
PAW double counting = 62025.94942194 -60405.31148625
entropy T*S EENTRO = 0.00246488
eigenvalues EBANDS = -2314.47024618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81509516 eV
energy without entropy = -415.81756004 energy(sigma->0) = -415.81591679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15266
total energy-change (2. order) :-0.2779077E+00 (-0.1793332E-02)
number of electron 674.0000015 magnetization 1.7256353
augmentation part 200.0176461 magnetization 1.6845454
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.295193 electrons x Angstroem
Tr[quadrupol] -14410.781613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002549 eV
added-field ion interaction -18.560259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57935E+00 rms(broyden)= 0.57935E+00
rms(prec ) = 0.81583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
20.9477 3.5633 3.5633 2.5045 1.7064 1.7064 1.5732 1.5732 0.9339 0.9339
0.5765 0.5765 0.6849 0.6849 0.7438 0.7438 0.5221 0.5221 0.5359 0.5359
0.0562 0.4557 0.4132 0.4132 0.3429 0.3252 0.2910 0.2910 0.2594 0.2594
0.1637 0.1709 0.1770 0.1840 0.1923 0.1969 0.2379 0.2379 0.2203 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08937365
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399923.09764751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75936652
PAW double counting = 62034.47405043 -60413.93446426
entropy T*S EENTRO = 0.00254006
eigenvalues EBANDS = -2334.45673393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09300282 eV
energy without entropy = -416.09554288 energy(sigma->0) = -416.09384951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16463
total energy-change (2. order) : 0.5129106E-01 (-0.5287689E-02)
number of electron 674.0000015 magnetization 0.9254092
augmentation part 200.0853559 magnetization 0.8851503
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.121065 electrons x Angstroem
Tr[quadrupol] -14408.247643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -6.167101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40903E+00 rms(broyden)= 0.40902E+00
rms(prec ) = 0.57900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
22.2848 3.4010 3.4010 2.7002 1.7205 1.7205 1.5415 1.5415 0.9263 0.9263
0.5998 0.5998 0.8735 0.8735 0.6945 0.6945 0.5925 0.5925 0.5482 0.5482
0.5203 0.0511 0.4073 0.4073 0.3687 0.3522 0.3030 0.2968 0.2745 0.1638
0.1709 0.1770 0.1842 0.1921 0.1969 0.2585 0.2139 0.2430 0.2340 0.2340
0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48465175
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399860.50524884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35091064
PAW double counting = 62056.26129316 -60435.95531388
entropy T*S EENTRO = 0.00059620
eigenvalues EBANDS = -2408.74911301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04171176 eV
energy without entropy = -416.04230796 energy(sigma->0) = -416.04191050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13205
total energy-change (2. order) :-0.3194006E+00 (-0.6997904E-03)
number of electron 674.0000015 magnetization 0.8994094
augmentation part 200.1174359 magnetization 1.0005640
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.064457 electrons x Angstroem
Tr[quadrupol] -14407.428755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.706537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38400E+00 rms(broyden)= 0.38400E+00
rms(prec ) = 0.54820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
22.8651 3.3433 3.3433 2.6820 1.7766 1.7766 1.6125 1.6125 1.0218 0.9314
0.9314 0.6007 0.6007 0.8277 0.8277 0.7025 0.7025 0.5217 0.5217 0.5353
0.5353 0.5287 0.0534 0.4218 0.4218 0.3731 0.3554 0.3067 0.2953 0.2756
0.1639 0.1709 0.1768 0.1876 0.1906 0.1967 0.2581 0.2161 0.2334 0.2334
0.2336 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94552316
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399835.18960470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91143596
PAW double counting = 62044.87635430 -60424.58832640
entropy T*S EENTRO = 0.00142482
eigenvalues EBANDS = -2437.38843173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36111237 eV
energy without entropy = -416.36253719 energy(sigma->0) = -416.36158731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12876
total energy-change (2. order) :-0.1309454E+00 (-0.5818542E-03)
number of electron 674.0000015 magnetization 0.6479874
augmentation part 200.1359284 magnetization 0.7265892
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019642 electrons x Angstroem
Tr[quadrupol] -14406.201696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.766171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31325E+00 rms(broyden)= 0.31325E+00
rms(prec ) = 0.44414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
23.0705 3.3089 3.3089 2.6626 1.7701 1.7701 1.8431 1.8431 0.9661 0.9661
0.9683 0.9683 0.5960 0.5960 0.6959 0.6959 0.7781 0.5880 0.5880 0.5540
0.5540 0.4623 0.4623 0.0543 0.4183 0.3930 0.3627 0.3417 0.2928 0.2981
0.2678 0.1635 0.2583 0.2472 0.2314 0.2314 0.2338 0.1709 0.1769 0.2162
0.1873 0.1905 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88599967
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399809.59746867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65385569
PAW double counting = 62044.99105434 -60424.72742542
entropy T*S EENTRO = 0.00153755
eigenvalues EBANDS = -2464.77012311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49205772 eV
energy without entropy = -416.49359527 energy(sigma->0) = -416.49257024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13495
total energy-change (2. order) :-0.1713663E+00 (-0.7381576E-03)
number of electron 674.0000015 magnetization 0.5451124
augmentation part 200.1447328 magnetization 0.6488135
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013769 electrons x Angstroem
Tr[quadrupol] -14405.008727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.496004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22775E+00 rms(broyden)= 0.22775E+00
rms(prec ) = 0.31549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
23.0032 3.3152 3.3152 2.6544 2.0090 2.0090 1.7577 1.7577 1.1755 1.1755
0.9051 0.9051 0.5825 0.5825 0.6994 0.6994 0.7748 0.6468 0.6468 0.5597
0.5597 0.4910 0.4910 0.0566 0.4075 0.4075 0.3576 0.3576 0.1628 0.2982
0.2982 0.2765 0.2765 0.1709 0.1768 0.1883 0.1900 0.1967 0.2565 0.2171
0.2311 0.2311 0.2455 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14817991
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399785.95391064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35777855
PAW double counting = 62039.51910629 -60419.20519203
entropy T*S EENTRO = 0.00165805
eigenvalues EBANDS = -2489.60155634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66342399 eV
energy without entropy = -416.66508204 energy(sigma->0) = -416.66397668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) :-0.1639449E+00 (-0.4233723E-03)
number of electron 674.0000015 magnetization 0.9563144
augmentation part 200.1467671 magnetization 1.0572150
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.044352 electrons x Angstroem
Tr[quadrupol] -14404.075677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.994661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17907E+00 rms(broyden)= 0.17906E+00
rms(prec ) = 0.24168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
10.4683 3.2239 3.2239 2.0436 2.0436 1.9860 1.3276 1.3276 1.0691 1.0691
0.7243 0.7243 0.6863 0.6863 0.6632 0.6632 0.5524 0.5524 0.5756 0.5756
0.0426 0.3943 0.3943 0.4095 0.4095 0.3688 0.3097 0.2932 0.2797 0.1655
0.1705 0.1763 0.1905 0.1935 0.2136 0.2136 0.2599 0.2330 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64678577
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399766.32475585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12092020
PAW double counting = 62036.55840994 -60416.18234953
entropy T*S EENTRO = 0.00175299
eigenvalues EBANDS = -2510.71864463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82736889 eV
energy without entropy = -416.82912188 energy(sigma->0) = -416.82795322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12759
total energy-change (2. order) :-0.7437736E-02 (-0.4903648E-03)
number of electron 674.0000015 magnetization 1.1705701
augmentation part 200.1516254 magnetization 1.1538634
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.091734 electrons x Angstroem
Tr[quadrupol] -14402.885022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 4.125566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11870E+00 rms(broyden)= 0.11870E+00
rms(prec ) = 0.14731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
10.1809 3.1245 3.1245 2.3659 2.3659 1.6398 1.6398 0.9311 0.9311 1.1389
1.1389 1.2009 1.0052 0.6469 0.6469 0.6459 0.6459 0.5052 0.5052 0.5355
0.5355 0.0402 0.4368 0.4368 0.4190 0.3692 0.3464 0.2963 0.2886 0.1672
0.1703 0.1757 0.1898 0.1918 0.2092 0.2211 0.2211 0.2634 0.2563 0.2445
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77750166
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399743.01665644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03837580
PAW double counting = 62033.76741348 -60413.30487030
entropy T*S EENTRO = 0.00154138
eigenvalues EBANDS = -2536.16862444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83480663 eV
energy without entropy = -416.83634801 energy(sigma->0) = -416.83532042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.8324942E-01 (-0.2215180E-03)
number of electron 674.0000015 magnetization 1.1057474
augmentation part 200.1545629 magnetization 1.0063806
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.135405 electrons x Angstroem
Tr[quadrupol] -14402.162026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction 5.281602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12943E+00 rms(broyden)= 0.12943E+00
rms(prec ) = 0.17247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
9.9996 2.9635 2.9635 2.6767 2.6767 1.8273 1.8273 1.0730 1.0730 1.0797
1.0797 1.1632 1.1632 0.6349 0.6349 0.6642 0.6642 0.5156 0.5156 0.5131
0.5131 0.5081 0.0400 0.4158 0.4158 0.3904 0.3904 0.3337 0.2992 0.2911
0.2746 0.1668 0.1705 0.1760 0.2590 0.1909 0.1936 0.2122 0.2122 0.2271
0.2453 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93324794
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399729.11846818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94294700
PAW double counting = 62034.78094876 -60414.30287284
entropy T*S EENTRO = 0.00167597
eigenvalues EBANDS = -2551.22604693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91805605 eV
energy without entropy = -416.91973202 energy(sigma->0) = -416.91861470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11662
total energy-change (2. order) :-0.1161201E+00 (-0.3017678E-03)
number of electron 674.0000015 magnetization 1.2798148
augmentation part 200.1622820 magnetization 1.1456215
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.165451 electrons x Angstroem
Tr[quadrupol] -14401.264171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000801 eV
added-field ion interaction 5.959955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96970E-01 rms(broyden)= 0.96969E-01
rms(prec ) = 0.12701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
8.9180 3.1584 3.1584 3.3289 3.3289 1.8030 1.8030 1.0222 1.0222 1.2128
1.2128 1.0384 1.0384 0.7742 0.6143 0.6143 0.5626 0.5626 0.6355 0.6355
0.5157 0.5157 0.0442 0.4327 0.4327 0.4192 0.3612 0.3612 0.3019 0.2917
0.2917 0.1644 0.1706 0.1765 0.1848 0.1960 0.2136 0.2136 0.2584 0.2584
0.2482 0.2422 0.2297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61133651
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399711.40537851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78360843
PAW double counting = 62030.73239699 -60410.22860887
entropy T*S EENTRO = 0.00214337
eigenvalues EBANDS = -2569.60018632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03417617 eV
energy without entropy = -417.03631954 energy(sigma->0) = -417.03489063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.7466242E-01 (-0.1985040E-03)
number of electron 674.0000015 magnetization 1.2136917
augmentation part 200.1629848 magnetization 1.0002243
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.179094 electrons x Angstroem
Tr[quadrupol] -14400.556140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000938 eV
added-field ion interaction 6.451387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65797E-01 rms(broyden)= 0.65795E-01
rms(prec ) = 0.79310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
8.2241 5.2187 3.4271 3.4271 2.7848 1.9949 1.8904 1.2015 1.2015 1.0534
1.0534 0.7969 0.7969 0.8298 0.6414 0.6414 0.6326 0.6326 0.6550 0.6550
0.5050 0.5050 0.0457 0.4506 0.4506 0.4307 0.3823 0.3823 0.3485 0.2999
0.2923 0.1642 0.1706 0.1765 0.1847 0.2763 0.1960 0.2134 0.2134 0.2297
0.2586 0.2486 0.2486 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10263103
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399698.01304613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67617482
PAW double counting = 62032.73240699 -60412.21853675
entropy T*S EENTRO = 0.00222643
eigenvalues EBANDS = -2583.46120721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10883860 eV
energy without entropy = -417.11106502 energy(sigma->0) = -417.10958074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.9075123E-01 (-0.1495734E-03)
number of electron 674.0000015 magnetization 0.8018987
augmentation part 200.1664524 magnetization 0.5745338
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.184374 electrons x Angstroem
Tr[quadrupol] -14400.058407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000994 eV
added-field ion interaction 6.641599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45075E-01 rms(broyden)= 0.45074E-01
rms(prec ) = 0.49674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
10.8183 3.9726 2.7776 2.7776 2.7903 2.2863 1.1524 1.1524 1.1096 1.1096
0.9571 0.6158 0.6158 0.7352 0.7352 0.6182 0.6182 0.5337 0.5337 0.0388
0.5226 0.4871 0.4791 0.3651 0.3651 0.3501 0.3167 0.3024 0.1638 0.1702
0.1764 0.1820 0.1984 0.2769 0.2155 0.2602 0.2484 0.2484 0.2303 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29278664
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399688.49704501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56478792
PAW double counting = 62033.34903664 -60412.84610231
entropy T*S EENTRO = 0.00245829
eigenvalues EBANDS = -2593.13602422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19958982 eV
energy without entropy = -417.20204812 energy(sigma->0) = -417.20040926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.8975519E-01 (-0.2221854E-03)
number of electron 674.0000015 magnetization 0.5463144
augmentation part 200.1739255 magnetization 0.3961943
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.179139 electrons x Angstroem
Tr[quadrupol] -14399.726149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction 6.987503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32289E-01 rms(broyden)= 0.32287E-01
rms(prec ) = 0.34633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
11.0641 3.4950 3.4950 2.5474 2.5474 2.4579 1.3012 1.3012 1.1964 1.0014
1.0014 0.6578 0.6578 0.7464 0.7464 0.6267 0.6267 0.5399 0.5399 0.5337
0.5048 0.5048 0.0387 0.3632 0.3632 0.3468 0.3238 0.1637 0.1700 0.1764
0.1820 0.3149 0.1985 0.2895 0.2152 0.2722 0.2631 0.2479 0.2479 0.2309
0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.63874626
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399680.93504563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45217413
PAW double counting = 62030.59835443 -60410.10735941
entropy T*S EENTRO = 0.00229342
eigenvalues EBANDS = -2601.00902042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28934501 eV
energy without entropy = -417.29163843 energy(sigma->0) = -417.29010949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.3388143E-01 (-0.1200174E-03)
number of electron 674.0000015 magnetization 0.2317394
augmentation part 200.1755426 magnetization 0.1331302
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.170450 electrons x Angstroem
Tr[quadrupol] -14399.685758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction 6.648563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23357E-01 rms(broyden)= 0.23357E-01
rms(prec ) = 0.23793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
11.3807 3.5444 3.5444 2.6212 2.6212 2.4238 1.5219 1.3012 1.3012 0.9927
0.9927 0.8242 0.8242 0.7995 0.6028 0.6028 0.6880 0.6880 0.5213 0.5213
0.5442 0.5314 0.0333 0.3861 0.3861 0.3566 0.3566 0.3173 0.1644 0.1703
0.1766 0.1854 0.2962 0.2055 0.2757 0.2163 0.2219 0.2275 0.2469 0.2469
0.2581 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29989479
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399679.58150389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41300074
PAW double counting = 62031.20540639 -60410.73584361
entropy T*S EENTRO = 0.00212462
eigenvalues EBANDS = -2601.99681771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32322645 eV
energy without entropy = -417.32535106 energy(sigma->0) = -417.32393465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.4155389E-01 (-0.1196383E-03)
number of electron 674.0000015 magnetization 0.4969079
augmentation part 200.1786049 magnetization 0.4750203
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.163017 electrons x Angstroem
Tr[quadrupol] -14399.499931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction 6.358660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34159E-01 rms(broyden)= 0.34158E-01
rms(prec ) = 0.44926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
8.7697 8.7697 2.6778 2.6778 2.5937 2.1084 2.1084 1.3074 1.3074 1.2984
1.2984 0.8008 0.8008 0.8703 0.6002 0.6002 0.6878 0.6094 0.6094 0.5070
0.5070 0.0320 0.5198 0.4785 0.4021 0.3690 0.3690 0.3505 0.1644 0.1704
0.1765 0.1852 0.1991 0.1991 0.3055 0.3005 0.2766 0.2549 0.2549 0.2616
0.2158 0.2421 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.01006448
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399675.82421704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36337131
PAW double counting = 62027.59389833 -60407.10211851
entropy T*S EENTRO = 0.00214670
eigenvalues EBANDS = -2605.47843784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36478033 eV
energy without entropy = -417.36692704 energy(sigma->0) = -417.36549590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.2337911E-01 (-0.2108639E-03)
number of electron 674.0000015 magnetization 0.4525841
augmentation part 200.1773501 magnetization 0.3696814
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.160461 electrons x Angstroem
Tr[quadrupol] -14399.112967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000753 eV
added-field ion interaction 6.737703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59815E-01 rms(broyden)= 0.59815E-01
rms(prec ) = 0.83141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
10.5635 10.5635 2.5456 2.5456 2.4872 2.2903 2.2903 1.3375 1.3375 1.2655
1.2655 0.8248 0.8248 0.8658 0.8658 0.5735 0.5735 0.5435 0.5435 0.5982
0.5982 0.0320 0.5113 0.5052 0.4091 0.3730 0.3730 0.3487 0.3487 0.2975
0.2975 0.1640 0.1703 0.1764 0.1842 0.1995 0.1995 0.2779 0.2616 0.2531
0.2531 0.2159 0.2292 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38913137
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399668.91093063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33770141
PAW double counting = 62029.18450984 -60408.65896256
entropy T*S EENTRO = 0.00193858
eigenvalues EBANDS = -2612.80205968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38815944 eV
energy without entropy = -417.39009802 energy(sigma->0) = -417.38880564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.5248930E-01 (-0.1138614E-03)
number of electron 674.0000015 magnetization 0.1705042
augmentation part 200.1756436 magnetization 0.0872510
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.154510 electrons x Angstroem
Tr[quadrupol] -14399.037414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 6.948807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53659E-01 rms(broyden)= 0.53658E-01
rms(prec ) = 0.73891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
9.5579 9.5579 2.3833 2.3833 2.3770 2.3770 1.7841 1.2409 1.2409 0.8317
0.8317 0.8545 0.6623 0.6623 0.6003 0.6003 0.4143 0.4143 0.5537 0.5537
0.0357 0.4754 0.4754 0.3858 0.3858 0.3343 0.3343 0.2983 0.2983 0.1652
0.1707 0.1763 0.1854 0.2034 0.2815 0.2557 0.2557 0.2189 0.2425 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60029015
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399667.22270840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28977428
PAW double counting = 62029.35221325 -60408.81684848
entropy T*S EENTRO = 0.00205147
eigenvalues EBANDS = -2614.71593324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44064874 eV
energy without entropy = -417.44270021 energy(sigma->0) = -417.44133257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.2594151E-01 (-0.5579452E-04)
number of electron 674.0000015 magnetization 0.1729168
augmentation part 200.1749127 magnetization 0.1473678
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.141908 electrons x Angstroem
Tr[quadrupol] -14399.266028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction 6.382085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33941E-01 rms(broyden)= 0.33941E-01
rms(prec ) = 0.46961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
9.7264 9.7264 2.3779 2.3779 2.5654 2.5654 1.9602 1.2288 1.2288 0.8364
0.8364 0.8356 0.8356 0.4360 0.4360 0.5513 0.5513 0.6493 0.6493 0.0361
0.5211 0.5211 0.4591 0.4077 0.4077 0.3348 0.3348 0.2940 0.2940 0.1652
0.1708 0.1758 0.1841 0.2013 0.3003 0.2811 0.2186 0.2547 0.2547 0.2424
0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03367793
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399671.31995378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27082702
PAW double counting = 62028.17404911 -60407.64759760
entropy T*S EENTRO = 0.00209394
eigenvalues EBANDS = -2610.05019911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46659025 eV
energy without entropy = -417.46868420 energy(sigma->0) = -417.46728823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2514891E-01 (-0.3586196E-04)
number of electron 674.0000015 magnetization 0.0326705
augmentation part 200.1737380 magnetization 0.0063642
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.137514 electrons x Angstroem
Tr[quadrupol] -14399.400619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000553 eV
added-field ion interaction 7.415293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32340E-01 rms(broyden)= 0.32340E-01
rms(prec ) = 0.44200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
9.5534 9.5534 2.7361 2.7361 2.3997 2.3997 2.0832 1.2713 1.2713 0.8973
0.8973 0.8976 0.8976 0.4542 0.4542 0.5498 0.5498 0.6386 0.6386 0.0371
0.5473 0.5473 0.4296 0.4179 0.4179 0.2987 0.2987 0.3377 0.3317 0.1652
0.1707 0.1760 0.1801 0.3019 0.2834 0.2073 0.2191 0.2592 0.2531 0.2531
0.2425 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06692142
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399672.77708749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25203261
PAW double counting = 62027.72582618 -60407.19087682
entropy T*S EENTRO = 0.00202350
eigenvalues EBANDS = -2609.64109079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49173917 eV
energy without entropy = -417.49376267 energy(sigma->0) = -417.49241367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.2064423E-01 (-0.2532065E-04)
number of electron 674.0000015 magnetization 0.0314882
augmentation part 200.1735778 magnetization 0.0348888
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.127956 electrons x Angstroem
Tr[quadrupol] -14399.558739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 6.518119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22380E-01 rms(broyden)= 0.22380E-01
rms(prec ) = 0.31016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
9.8768 9.8768 2.9502 2.9502 2.4849 2.4849 2.0859 1.2762 1.2762 0.9557
0.9557 0.8931 0.8931 0.6174 0.6174 0.6543 0.6543 0.3905 0.3905 0.5733
0.5733 0.0366 0.4596 0.4596 0.3939 0.3939 0.3381 0.3381 0.3279 0.3279
0.1654 0.1710 0.1747 0.1783 0.2947 0.2767 0.2552 0.2552 0.2048 0.2086
0.2430 0.2324 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.16982169
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399676.02363032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23837953
PAW double counting = 62026.06386250 -60405.52714404
entropy T*S EENTRO = 0.00219289
eigenvalues EBANDS = -2605.50637787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51238339 eV
energy without entropy = -417.51457628 energy(sigma->0) = -417.51311436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.2378889E-01 (-0.2351748E-04)
number of electron 674.0000015 magnetization 0.0856350
augmentation part 200.1728035 magnetization 0.0865995
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.125457 electrons x Angstroem
Tr[quadrupol] -14399.653256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction 6.765172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14711E-01 rms(broyden)= 0.14710E-01
rms(prec ) = 0.19947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
9.9566 9.9566 3.3844 3.3844 2.3391 2.3391 1.9327 1.2488 1.2488 1.1610
1.1610 0.8693 0.8693 0.8570 0.6092 0.6092 0.6331 0.6331 0.4211 0.4211
0.0358 0.5629 0.5067 0.4751 0.4751 0.3812 0.3812 0.3429 0.3211 0.3026
0.3026 0.1645 0.1708 0.1780 0.1780 0.1833 0.2927 0.2045 0.2732 0.2552
0.2552 0.2188 0.2425 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41689331
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399677.45188648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21921139
PAW double counting = 62025.93883737 -60405.40312985
entropy T*S EENTRO = 0.00212380
eigenvalues EBANDS = -2604.32873404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53617228 eV
energy without entropy = -417.53829608 energy(sigma->0) = -417.53688021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.1661725E-01 (-0.2054323E-04)
number of electron 674.0000015 magnetization 0.0478606
augmentation part 200.1718831 magnetization 0.0351115
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.120665 electrons x Angstroem
Tr[quadrupol] -14399.717777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 5.786727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10660E-01 rms(broyden)= 0.10660E-01
rms(prec ) = 0.13884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
9.3215 9.3215 2.7772 2.7772 1.8213 1.8213 1.7435 1.3652 1.2416 0.9253
0.9253 0.8249 0.6636 0.6636 0.7376 0.6536 0.4418 0.4418 0.5751 0.5112
0.0668 0.3845 0.3845 0.3554 0.3554 0.3625 0.1648 0.1786 0.1819 0.1871
0.3135 0.2821 0.2797 0.2797 0.2541 0.2541 0.2435 0.2092 0.2255 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43848285
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399679.42908259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20621442
PAW double counting = 62026.55117397 -60406.01929905
entropy T*S EENTRO = 0.00215809
eigenvalues EBANDS = -2601.37294945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55278954 eV
energy without entropy = -417.55494762 energy(sigma->0) = -417.55350890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.6785784E-02 (-0.1478439E-04)
number of electron 674.0000015 magnetization 0.0598320
augmentation part 200.1711650 magnetization 0.0542687
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.115561 electrons x Angstroem
Tr[quadrupol] -14399.856915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 5.197153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32157E-02 rms(broyden)= 0.32143E-02
rms(prec ) = 0.34570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
9.6275 9.6275 3.0074 3.0074 1.9442 1.9442 1.6635 1.4098 1.2299 0.9172
0.9172 0.8522 0.7285 0.7285 0.6597 0.6597 0.6572 0.4360 0.4360 0.5111
0.0654 0.4440 0.4440 0.3642 0.3642 0.3592 0.1651 0.1783 0.1812 0.1876
0.3160 0.3097 0.2087 0.2800 0.2800 0.2168 0.2239 0.2437 0.2508 0.2508
0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84894412
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399682.39372540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20490035
PAW double counting = 62026.71123149 -60406.18701593
entropy T*S EENTRO = 0.00213292
eigenvalues EBANDS = -2597.81655509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55957532 eV
energy without entropy = -417.56170824 energy(sigma->0) = -417.56028629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8361
total energy-change (2. order) :-0.3520148E-02 (-0.4954468E-05)
number of electron 674.0000015 magnetization 0.0181988
augmentation part 200.1710394 magnetization 0.0072974
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.117142 electrons x Angstroem
Tr[quadrupol] -14399.822192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 5.268280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30703E-02 rms(broyden)= 0.30702E-02
rms(prec ) = 0.31795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
9.7171 9.7171 3.1300 3.1300 1.8491 1.8491 1.6165 1.6165 1.2837 1.0361
0.9182 0.9182 0.7958 0.7958 0.6093 0.6093 0.4357 0.4357 0.6512 0.6125
0.5137 0.0654 0.4273 0.3659 0.3598 0.3598 0.3357 0.1652 0.3137 0.1789
0.1810 0.1897 0.2996 0.2008 0.2757 0.2757 0.2710 0.2106 0.2170 0.2299
0.2491 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92006066
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.70478903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20016874
PAW double counting = 62026.76237679 -60406.23752722
entropy T*S EENTRO = 0.00217769
eigenvalues EBANDS = -2598.57607532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56309547 eV
energy without entropy = -417.56527316 energy(sigma->0) = -417.56382136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7074
total energy-change (2. order) :-0.1188177E-02 (-0.1870130E-05)
number of electron 674.0000015 magnetization -0.0112190
augmentation part 200.1713835 magnetization -0.0138127
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.117008 electrons x Angstroem
Tr[quadrupol] -14399.964622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 8.055108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13212E-02 rms(broyden)= 0.13209E-02
rms(prec ) = 0.13941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
9.8745 9.8745 3.2987 3.2987 1.7355 1.7355 1.8698 1.6622 1.2794 1.1586
0.9706 0.9706 0.7926 0.7106 0.7106 0.6390 0.6390 0.4358 0.4358 0.6294
0.5481 0.0645 0.4428 0.4428 0.3618 0.3618 0.3612 0.1652 0.1794 0.1808
0.1876 0.1876 0.3174 0.3108 0.2851 0.2851 0.2695 0.2695 0.2107 0.2173
0.2298 0.2510 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70688959
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.58290748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19775329
PAW double counting = 62026.47818048 -60405.95444214
entropy T*S EENTRO = 0.00214154
eigenvalues EBANDS = -2601.48241115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56428364 eV
energy without entropy = -417.56642519 energy(sigma->0) = -417.56499749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6757
total energy-change (2. order) :-0.8797485E-03 (-0.1003529E-05)
number of electron 674.0000015 magnetization -0.0233839
augmentation part 200.1716819 magnetization -0.0203134
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.117352 electrons x Angstroem
Tr[quadrupol] -14400.014342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 9.129164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14803E-02 rms(broyden)= 0.14801E-02
rms(prec ) = 0.15310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
10.0880 10.0880 3.4014 3.4014 2.1288 1.7549 1.7549 1.5962 1.3142 1.2402
0.9576 0.9576 0.8366 0.7689 0.7689 0.5940 0.5940 0.6622 0.6289 0.4346
0.4346 0.0644 0.4863 0.4530 0.4037 0.3587 0.3427 0.3427 0.1653 0.1790
0.1790 0.1847 0.1847 0.3175 0.3087 0.2861 0.2861 0.2117 0.2175 0.2298
0.2442 0.2514 0.2669 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.78094257
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.42708085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19597026
PAW double counting = 62026.14373030 -60405.62028008
entropy T*S EENTRO = 0.00216047
eigenvalues EBANDS = -2602.71111828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56516339 eV
energy without entropy = -417.56732386 energy(sigma->0) = -417.56588355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6378
total energy-change (2. order) :-0.5641959E-03 (-0.5968008E-06)
number of electron 674.0000015 magnetization 0.0020528
augmentation part 200.1716962 magnetization 0.0077535
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.117486 electrons x Angstroem
Tr[quadrupol] -14399.960286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 8.087956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14831E-02 rms(broyden)= 0.14829E-02
rms(prec ) = 0.15048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
8.9946 8.5077 3.9908 2.0984 1.8084 1.8084 1.5638 1.5638 1.1670 0.9353
0.8744 0.8744 0.7459 0.7459 0.7021 0.6724 0.6724 0.6366 0.5258 0.0580
0.4135 0.3717 0.3717 0.3652 0.2947 0.2947 0.1649 0.3179 0.3179 0.3021
0.1751 0.1830 0.1996 0.2179 0.2209 0.2209 0.2748 0.2549 0.2549 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.73973392
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.41439574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19527778
PAW double counting = 62026.08656329 -60405.56347560
entropy T*S EENTRO = 0.00215929
eigenvalues EBANDS = -2601.68210276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56572759 eV
energy without entropy = -417.56788688 energy(sigma->0) = -417.56644735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6718
total energy-change (2. order) :-0.2236008E-03 (-0.6865825E-06)
number of electron 674.0000015 magnetization -0.0013155
augmentation part 200.1714557 magnetization -0.0013046
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.117619 electrons x Angstroem
Tr[quadrupol] -14399.936096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 7.746197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69583E-03 rms(broyden)= 0.69543E-03
rms(prec ) = 0.75740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
8.6815 8.9960 4.2269 2.1545 1.9213 1.9213 1.5625 1.5625 1.0809 1.0401
1.0401 0.7446 0.7446 0.7698 0.7493 0.7493 0.6567 0.6567 0.0564 0.5062
0.4651 0.4207 0.3809 0.3612 0.3612 0.2991 0.2991 0.1656 0.1720 0.1837
0.3155 0.2998 0.1998 0.2165 0.2165 0.2204 0.2776 0.2776 0.2565 0.2565
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39797458
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.35114377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19522390
PAW double counting = 62026.47392150 -60405.95175053
entropy T*S EENTRO = 0.00215156
eigenvalues EBANDS = -2601.40284067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56595119 eV
energy without entropy = -417.56810275 energy(sigma->0) = -417.56666838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4574
total energy-change (2. order) :-0.1565040E-03 (-0.3262359E-06)
number of electron 674.0000015 magnetization -0.0002740
augmentation part 200.1714342 magnetization 0.0004913
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.117419 electrons x Angstroem
Tr[quadrupol] -14399.939020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 7.733058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50346E-03 rms(broyden)= 0.50294E-03
rms(prec ) = 0.54532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
8.9336 8.9336 4.5602 2.1741 2.1741 1.8520 1.5485 1.5485 1.1452 1.1452
1.0450 0.7350 0.7350 0.7739 0.7739 0.7577 0.6502 0.6502 0.5326 0.5326
0.0558 0.4237 0.3639 0.3639 0.3789 0.3629 0.3020 0.3020 0.1651 0.1724
0.1836 0.1942 0.3141 0.3020 0.2157 0.2157 0.2177 0.2727 0.2727 0.2527
0.2500 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38483673
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.42118297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19526473
PAW double counting = 62026.46216977 -60405.94027317
entropy T*S EENTRO = 0.00215056
eigenvalues EBANDS = -2601.31958557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56610769 eV
energy without entropy = -417.56825826 energy(sigma->0) = -417.56682455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3700
total energy-change (2. order) :-0.1262429E-04 (-0.1206066E-06)
number of electron 674.0000015 magnetization 0.0001011
augmentation part 200.1713779 magnetization 0.0007090
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.117460 electrons x Angstroem
Tr[quadrupol] -14399.941248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 7.735759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33949E-03 rms(broyden)= 0.33873E-03
rms(prec ) = 0.39098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
9.4155 8.5253 4.6440 2.3415 2.3415 1.6079 1.6079 1.5870 1.5870 1.1135
0.7445 0.7445 0.9365 0.7768 0.7768 0.7941 0.7060 0.6348 0.6348 0.0559
0.5057 0.5057 0.3909 0.3909 0.3684 0.3684 0.2940 0.2940 0.1652 0.1719
0.1837 0.3153 0.3091 0.2998 0.1971 0.2164 0.2164 0.2121 0.2741 0.2741
0.2567 0.2567 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38753756
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.48240086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19551869
PAW double counting = 62026.47089004 -60405.94916590
entropy T*S EENTRO = 0.00215031
eigenvalues EBANDS = -2601.26116236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56612032 eV
energy without entropy = -417.56827062 energy(sigma->0) = -417.56683709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) :-0.5335806E-04 (-0.4835344E-07)
number of electron 674.0000015 magnetization -0.0015272
augmentation part 200.1713335 magnetization -0.0009865
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.117466 electrons x Angstroem
Tr[quadrupol] -14399.906740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 7.035191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27224E-03 rms(broyden)= 0.27130E-03
rms(prec ) = 0.30356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
9.8273 8.1861 4.7793 2.3765 2.3765 1.6865 1.6865 1.6607 1.6607 1.1026
0.9683 0.9683 0.7735 0.7735 0.7533 0.7533 0.7313 0.6720 0.6720 0.5118
0.5118 0.0567 0.4174 0.3848 0.3848 0.3618 0.3618 0.2971 0.2971 0.1663
0.1721 0.1826 0.1826 0.1999 0.2167 0.2167 0.3145 0.3007 0.2444 0.2546
0.2657 0.2657 0.2802 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.68696960
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.52095704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19569380
PAW double counting = 62026.44960904 -60405.92779050
entropy T*S EENTRO = 0.00214802
eigenvalues EBANDS = -2600.52235882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56617368 eV
energy without entropy = -417.56832170 energy(sigma->0) = -417.56688968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2842
total energy-change (2. order) :-0.9048411E-04 (-0.2250774E-07)
number of electron 674.0000015 magnetization 0.0013407
augmentation part 200.1713394 magnetization 0.0021076
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.117572 electrons x Angstroem
Tr[quadrupol] -14399.816712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 5.287599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21519E-03 rms(broyden)= 0.21399E-03
rms(prec ) = 0.22009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
8.3916 4.6385 2.8326 2.8326 1.5698 1.5698 1.5222 1.5222 1.1429 1.0218
1.0218 0.8699 0.8699 0.8820 0.7940 0.7020 0.6330 0.5778 0.0634 0.4258
0.4258 0.4411 0.4411 0.3657 0.3657 0.1642 0.1747 0.1776 0.1822 0.2073
0.2178 0.3320 0.3320 0.3195 0.2969 0.2450 0.2499 0.2599 0.2733 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93937663
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.50307439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19560157
PAW double counting = 62026.40773402 -60405.88595297
entropy T*S EENTRO = 0.00214858
eigenvalues EBANDS = -2598.79260982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56626416 eV
energy without entropy = -417.56841274 energy(sigma->0) = -417.56698035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) : 0.2817280E-04 (-0.9266405E-07)
number of electron 674.0000015 magnetization 0.0006873
augmentation part 200.1713187 magnetization 0.0008433
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117572 electrons x Angstroem
Tr[quadrupol] -14399.781993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 4.586010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11922E-03 rms(broyden)= 0.11704E-03
rms(prec ) = 0.13627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
8.4448 4.5798 2.8597 2.8597 1.6741 1.6741 1.6186 1.4807 1.1468 1.0209
1.0209 0.9008 0.9008 0.8365 0.8066 0.6682 0.6682 0.0643 0.5712 0.4769
0.4769 0.5205 0.4106 0.4106 0.1642 0.1717 0.1782 0.1827 0.3610 0.3610
0.2063 0.2175 0.3354 0.3190 0.3190 0.2969 0.2450 0.2486 0.2601 0.2773
0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23778766
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.52968856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19573128
PAW double counting = 62026.40743494 -60405.88571739
entropy T*S EENTRO = 0.00214673
eigenvalues EBANDS = -2598.06444287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56623599 eV
energy without entropy = -417.56838271 energy(sigma->0) = -417.56695156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2492
total energy-change (2. order) :-0.3025702E-04 (-0.8612660E-08)
number of electron 674.0000015 magnetization 0.0005170
augmentation part 200.1713294 magnetization 0.0007563
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117495 electrons x Angstroem
Tr[quadrupol] -14399.782349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 4.583016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82139E-04 rms(broyden)= 0.78961E-04
rms(prec ) = 0.87979E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
8.9176 4.5477 2.9285 2.9285 1.8521 1.8521 1.5806 1.4464 1.2577 1.0844
1.0552 0.9167 0.9167 0.8380 0.7941 0.7692 0.7692 0.6333 0.0577 0.5520
0.4608 0.4608 0.4404 0.4404 0.1642 0.1720 0.1770 0.1819 0.3606 0.3606
0.2056 0.2170 0.3359 0.3309 0.3138 0.3138 0.2938 0.2448 0.2484 0.2583
0.2736 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23479435
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.53690325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19570823
PAW double counting = 62026.39153808 -60405.86987734
entropy T*S EENTRO = 0.00214715
eigenvalues EBANDS = -2598.05418568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56626624 eV
energy without entropy = -417.56841339 energy(sigma->0) = -417.56698196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2426
total energy-change (2. order) :-0.3695540E-04 (-0.1039667E-07)
number of electron 674.0000015 magnetization -0.0003659
augmentation part 200.1713368 magnetization -0.0001881
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117393 electrons x Angstroem
Tr[quadrupol] -14399.782416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 4.579044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80339E-04 rms(broyden)= 0.77087E-04
rms(prec ) = 0.82148E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
9.1428 4.6118 3.1638 3.1638 1.9147 1.9147 1.5291 1.4959 1.4959 1.1411
0.9120 0.9120 0.9267 0.9267 0.8015 0.7757 0.7306 0.6366 0.0500 0.5643
0.5643 0.4713 0.4713 0.4278 0.3912 0.1643 0.1725 0.1725 0.1820 0.1945
0.3586 0.3586 0.2168 0.3326 0.3218 0.3187 0.2957 0.2459 0.2459 0.2764
0.2668 0.2668 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23082291
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.54043823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19568406
PAW double counting = 62026.37564492 -60405.85396562
entropy T*S EENTRO = 0.00214709
eigenvalues EBANDS = -2598.04671056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56630320 eV
energy without entropy = -417.56845029 energy(sigma->0) = -417.56701890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.2661403E-04 (-0.1435060E-07)
number of electron 674.0000015 magnetization -0.0002908
augmentation part 200.1713412 magnetization 0.0000277
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.117289 electrons x Angstroem
Tr[quadrupol] -14399.800727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 4.924927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91478E-04 rms(broyden)= 0.88635E-04
rms(prec ) = 0.10295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
9.2053 4.6109 3.5077 3.0560 2.0173 1.9287 1.6119 1.6119 1.5108 1.1657
0.9267 0.9267 0.8232 0.8232 0.8338 0.8338 0.7215 0.7215 0.0450 0.6440
0.5927 0.4869 0.4869 0.4013 0.4013 0.1647 0.1725 0.1725 0.1762 0.1820
0.3616 0.3616 0.2168 0.3366 0.3254 0.3254 0.3116 0.2953 0.2783 0.2681
0.2589 0.2452 0.2452 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57670606
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.55272751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19566910
PAW double counting = 62026.36486468 -60405.84318546
entropy T*S EENTRO = 0.00214747
eigenvalues EBANDS = -2598.38031637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56632981 eV
energy without entropy = -417.56847728 energy(sigma->0) = -417.56704564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2372
total energy-change (2. order) :-0.1416396E-04 (-0.1167695E-07)
number of electron 674.0000015 magnetization 0.0001596
augmentation part 200.1713414 magnetization 0.0004020
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.117221 electrons x Angstroem
Tr[quadrupol] -14399.800496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 4.922067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55998E-04 rms(broyden)= 0.51225E-04
rms(prec ) = 0.55994E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
7.3446 3.4539 3.4539 2.6735 2.3357 1.5900 1.5900 1.5195 1.4113 1.0741
1.0040 1.0040 0.8407 0.8407 0.7461 0.7461 0.6167 0.6167 0.5768 0.0595
0.4669 0.4117 0.1715 0.1715 0.1775 0.1849 0.2098 0.2117 0.3792 0.3602
0.3510 0.2433 0.2475 0.2595 0.2754 0.2754 0.3290 0.2954 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57384658
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.55149706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19566700
PAW double counting = 62026.36156711 -60405.83983716
entropy T*S EENTRO = 0.00214767
eigenvalues EBANDS = -2598.37875034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56634398 eV
energy without entropy = -417.56849164 energy(sigma->0) = -417.56705987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2284
total energy-change (2. order) :-0.8470190E-05 (-0.8237731E-08)
number of electron 674.0000015 magnetization 0.0001596
augmentation part 200.1713414 magnetization 0.0004020
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.117182 electrons x Angstroem
Tr[quadrupol] -14399.818044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 5.270054 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92183373
Ewald energy TEWEN = 349826.11987891
-Hartree energ DENC = -399681.55280687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19568197
PAW double counting = 62026.36594622 -60405.84420374
entropy T*S EENTRO = 0.00214743
eigenvalues EBANDS = -2598.72546341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56635245 eV
energy without entropy = -417.56849988 energy(sigma->0) = -417.56706826
--------------------------------------------------------------------------------------------------------
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 -73.9549 2 -73.9538 3 -73.9561 4 -73.9512 5 -73.9482
6 -73.9334 7 -73.9514 8 -73.9481 9 -73.9351 10 -73.9487
11 -73.9515 12 -73.9505 13 -73.9344 14 -73.9482 15 -73.9484
16 -73.9312 17 -74.4672 18 -74.4599 19 -74.4693 20 -74.4547
21 -74.4655 22 -74.4554 23 -74.4614 24 -74.4327 25 -74.4656
26 -74.4689 27 -74.4555 28 -74.4384 29 -74.4803 30 -74.4749
31 -74.4342 32 -74.4758 33 -74.4444 34 -74.4368 35 -74.4573
36 -74.4463 37 -74.4428 38 -74.4486 39 -74.4491 40 -74.4426
41 -74.4430 42 -74.4522 43 -74.4490 44 -74.4480 45 -74.4457
46 -74.4522 47 -74.4476 48 -74.4399 49 -73.9836 50 -73.9155
51 -74.2537 52 -73.9235 53 -73.9173 54 -73.9387 55 -73.9126
56 -73.9540 57 -73.9176 58 -73.9184 59 -73.9346 60 -73.9481
61 -73.9478 62 -73.9317 63 -73.9550 64 -73.9472 65 -41.3243
66 -41.0476 67 -39.9546 68 -40.7634 69 -77.9300 70 -77.2405
71 -75.8590 72 -76.2204 73 -94.3469
E-fermi : -0.2759 XC(G=0): -5.1575 alpha+bet : -5.3760
Fermi energy: -0.2758969381
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0766 1.00000
2 -22.4278 1.00000
3 -21.5888 1.00000
4 -20.4708 1.00000
5 -10.3127 1.00000
6 -10.0357 1.00000
7 -9.9008 1.00000
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10 -8.0702 1.00000
11 -8.0654 1.00000
12 -8.0645 1.00000
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86 -5.2218 1.00000
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91 -5.1823 1.00000
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280 -1.5214 1.00000
281 -1.5041 1.00000
282 -1.5009 1.00000
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286 -1.4823 1.00000
287 -1.4754 1.00000
288 -1.3543 1.00000
289 -1.3537 1.00000
290 -1.3401 1.00000
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295 -1.2419 1.00000
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298 -1.0465 1.00000
299 -1.0409 1.00000
300 -1.0168 1.00000
301 -0.8483 1.00000
302 -0.8399 1.00000
303 -0.8190 1.00000
304 -0.8138 1.00000
305 -0.8114 1.00000
306 -0.8080 1.00000
307 -0.7618 1.00000
308 -0.7592 1.00000
309 -0.7310 1.00000
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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) -37.66405
E6 (eV) : -19.8997
E8 (eV) : -17.7644
% 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 385427.16354384675.95863************ -198.81407 330.76534 145.76410
Hartree395593.06849395001.71119************ -74.04136 221.68134 180.90354
E(xc) -2991.28772 -2992.02745 -3010.80528 -0.49725 0.39351 -0.21056
Local ************************799011.88920 245.12165 -545.09797 -336.88887
n-local 310.55376 310.30661 248.16076 -0.62470 0.77999 -0.94983
augment 3336.10324 3337.45496 3449.39276 1.36249 -0.86423 0.61846
Kinetic 9856.11936 9862.50829 10170.60838 27.09889 -7.09569 11.67661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63397 -39.57085 -26.56986 -0.00037 -0.01953 -0.03396
-------------------------------------------------------------------------------------
Total -64.60036 -63.45468 5.83107 -0.39471 0.54275 0.87949
in kB -33.46667 -32.87314 3.02083 -0.20448 0.28118 0.45563
external pressure = -21.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.428E+00 -.133E+00 0.287E+04 0.434E+00 0.135E+00 -.287E+04 -.139E-01 0.463E-02 -.111E+01 0.142E-03 -.142E-03 -.653E-04
-.147E+00 -.704E-01 0.287E+04 0.145E+00 0.825E-01 -.287E+04 0.121E-02 -.164E-01 -.110E+01 0.142E-03 -.610E-04 -.411E-04
-.424E+00 -.511E+00 0.287E+04 0.416E+00 0.511E+00 -.287E+04 0.123E-01 0.832E-02 -.111E+01 0.245E-03 -.201E-03 0.155E-04
-.134E+00 -.440E+00 0.287E+04 0.130E+00 0.446E+00 -.287E+04 0.891E-03 -.192E-02 -.116E+01 0.124E-03 0.968E-04 0.237E-04
-.477E+00 -.136E+00 0.287E+04 0.472E+00 0.112E+00 -.286E+04 0.152E-02 0.223E-01 -.112E+01 0.955E-04 0.163E-03 0.166E-05
-.118E+01 -.391E+00 0.287E+04 0.111E+01 0.366E+00 -.287E+04 0.547E-01 0.255E-01 -.115E+01 0.175E-03 0.312E-03 -.239E-04
-.777E+00 -.625E-01 0.287E+04 0.772E+00 0.588E-01 -.287E+04 0.317E-02 0.351E-03 -.116E+01 0.144E-03 0.191E-03 -.101E-03
-.812E-02 -.230E+00 0.287E+04 -.135E-01 0.248E+00 -.286E+04 0.157E-01 -.138E-01 -.112E+01 0.253E-04 0.274E-03 -.814E-05
0.126E+00 0.729E+00 0.287E+04 -.128E+00 -.675E+00 -.287E+04 -.462E-03 -.414E-01 -.115E+01 -.159E-03 -.193E-03 -.310E-05
0.363E+00 0.464E+00 0.287E+04 -.350E+00 -.432E+00 -.286E+04 -.173E-01 -.252E-01 -.113E+01 -.175E-03 -.246E-03 0.237E-04
0.144E+00 0.419E+00 0.287E+04 -.142E+00 -.411E+00 -.287E+04 -.127E-02 -.311E-02 -.117E+01 -.107E-03 -.286E-03 -.167E-03
0.480E+00 -.314E-01 0.287E+04 -.501E+00 0.496E-01 -.287E+04 0.206E-01 -.102E-01 -.114E+01 -.212E-03 -.270E-03 0.112E-03
0.409E+00 0.180E+00 0.287E+04 -.365E+00 -.201E+00 -.287E+04 -.350E-01 0.188E-01 -.114E+01 -.396E-04 0.158E-03 -.163E-03
0.453E+00 -.608E-02 0.287E+04 -.449E+00 -.141E-01 -.287E+04 -.126E-03 0.211E-01 -.112E+01 -.143E-04 0.598E-04 -.708E-05
0.748E+00 0.255E+00 0.287E+04 -.717E+00 -.252E+00 -.287E+04 -.292E-01 -.536E-02 -.113E+01 -.161E-03 0.804E-04 -.935E-04
0.794E+00 0.954E-01 0.287E+04 -.795E+00 -.904E-01 -.287E+04 -.393E-02 -.317E-02 -.105E+01 -.226E-03 0.649E-04 0.934E-04
0.384E+00 -.445E+00 0.105E+04 -.387E+00 0.427E+00 -.105E+04 0.324E-02 -.181E-03 -.336E+00 0.318E-04 -.307E-03 -.431E-03
-.152E+01 -.353E+00 0.105E+04 0.155E+01 0.357E+00 -.105E+04 -.101E-01 -.556E-02 -.319E+00 0.116E-03 0.609E-04 -.386E-03
-.181E+01 -.138E+01 0.105E+04 0.180E+01 0.138E+01 -.105E+04 0.878E-02 -.138E-01 -.294E+00 0.746E-04 -.159E-03 -.321E-03
0.304E+01 -.345E+00 0.105E+04 -.304E+01 0.333E+00 -.105E+04 0.215E-01 -.129E-01 -.235E+00 0.972E-04 0.447E-04 -.389E-03
-.974E-02 0.204E+01 0.105E+04 -.209E-01 -.202E+01 -.105E+04 0.207E-01 -.226E-01 -.329E+00 -.131E-03 -.132E-03 -.454E-03
0.278E+01 0.274E+01 0.105E+04 -.279E+01 -.272E+01 -.105E+04 -.377E-02 -.415E-02 -.247E+00 -.174E-03 0.294E-03 -.478E-03
0.292E+00 -.142E+00 0.105E+04 -.277E+00 0.177E+00 -.105E+04 -.265E-02 -.326E-01 -.324E+00 -.425E-04 0.913E-04 -.348E-03
-.453E+00 0.247E+00 0.105E+04 0.529E+00 -.196E+00 -.105E+04 -.191E-01 -.249E-01 -.334E+00 0.111E-03 0.156E-03 -.357E-03
-.273E+01 -.643E+00 0.106E+04 0.271E+01 0.669E+00 -.106E+04 0.146E-01 -.244E-01 -.337E+00 0.187E-04 0.108E-03 -.309E-03
-.550E+00 -.327E+01 0.106E+04 0.554E+00 0.325E+01 -.106E+04 0.170E-02 0.126E-01 -.351E+00 -.728E-04 -.155E-03 -.143E-03
0.115E+01 -.106E+01 0.106E+04 -.117E+01 0.105E+01 -.106E+04 -.252E-02 -.934E-02 -.252E+00 -.232E-03 0.718E-04 -.235E-03
0.184E+01 -.121E+01 0.105E+04 -.185E+01 0.115E+01 -.105E+04 0.653E-02 0.635E-02 -.338E+00 -.331E-04 -.348E-03 -.187E-03
-.270E+01 0.171E+01 0.106E+04 0.270E+01 -.170E+01 -.106E+04 0.215E-01 -.237E-01 -.360E+00 0.189E-03 0.148E-03 -.227E-03
-.228E+00 0.160E+01 0.105E+04 0.223E+00 -.158E+01 -.105E+04 0.111E-01 -.178E-01 -.335E+00 0.113E-03 -.160E-03 -.263E-03
0.162E+00 0.272E+01 0.106E+04 -.231E+00 -.269E+01 -.106E+04 0.267E-01 -.195E-01 -.343E+00 -.126E-03 0.278E-03 -.368E-03
-.208E+00 -.999E+00 0.105E+04 0.222E+00 0.101E+01 -.105E+04 -.533E-02 -.946E-02 -.338E+00 0.616E-04 0.115E-04 -.557E-04
0.107E+01 0.123E+02 -.759E+03 -.129E+01 -.122E+02 0.759E+03 0.230E+00 -.117E+00 0.149E+00 -.113E-03 0.403E-03 -.839E-03
0.110E+02 -.126E+02 -.772E+03 -.110E+02 0.124E+02 0.772E+03 0.256E-02 0.184E+00 0.214E+00 -.654E-04 0.202E-04 -.781E-03
0.157E+02 0.805E+01 -.786E+03 -.154E+02 -.789E+01 0.786E+03 -.266E+00 -.163E+00 0.920E-01 -.117E-03 0.312E-03 -.793E-03
0.630E+01 -.509E+01 -.779E+03 -.627E+01 0.509E+01 0.779E+03 -.259E-01 -.147E-02 0.460E+00 0.432E-04 -.435E-04 -.562E-03
-.235E+01 0.138E+02 -.775E+03 0.240E+01 -.138E+02 0.775E+03 -.473E-01 -.301E-01 0.544E+00 0.172E-03 -.390E-04 -.628E-03
-.671E+00 -.604E-01 -.788E+03 0.688E+00 0.617E-01 0.788E+03 -.113E-01 0.560E-02 0.480E+00 0.552E-05 -.390E-03 -.617E-03
0.405E+01 0.115E+02 -.777E+03 -.404E+01 -.115E+02 0.777E+03 -.380E-02 -.539E-02 0.457E+00 -.135E-03 0.570E-05 -.833E-03
0.475E+01 -.494E+01 -.781E+03 -.470E+01 0.493E+01 0.781E+03 -.453E-01 0.882E-02 0.540E+00 0.158E-03 -.291E-03 -.565E-03
-.105E+02 -.693E+01 -.779E+03 0.105E+02 0.692E+01 0.778E+03 0.898E-02 -.240E-02 0.469E+00 0.137E-03 -.106E-04 -.611E-03
-.129E+02 0.831E+01 -.756E+03 0.129E+02 -.838E+01 0.756E+03 -.588E-03 0.673E-01 0.553E+00 0.195E-03 0.146E-03 -.607E-03
-.675E+01 -.122E+02 -.751E+03 0.673E+01 0.122E+02 0.751E+03 0.212E-01 -.115E-01 0.433E+00 -.116E-03 0.238E-05 -.779E-03
-.298E+01 0.366E+01 -.778E+03 0.301E+01 -.369E+01 0.777E+03 -.328E-01 0.321E-01 0.546E+00 0.350E-04 0.251E-04 -.526E-03
-.506E+01 -.795E+01 -.783E+03 0.506E+01 0.794E+01 0.783E+03 -.637E-02 0.214E-01 0.470E+00 -.152E-04 -.193E-03 -.754E-03
0.213E+01 0.175E+01 -.783E+03 -.217E+01 -.171E+01 0.782E+03 0.373E-01 -.359E-01 0.536E+00 -.290E-03 0.100E-03 -.694E-03
0.930E+00 -.130E+02 -.774E+03 -.994E+00 0.131E+02 0.773E+03 0.626E-01 -.145E-01 0.556E+00 -.146E-03 -.688E-04 -.707E-03
-.391E+01 0.408E+01 -.791E+03 0.390E+01 -.408E+01 0.791E+03 0.131E-01 0.766E-02 0.393E+00 0.255E-03 0.275E-04 -.471E-03
-.392E+02 0.207E+02 -.243E+04 0.398E+02 -.207E+02 0.243E+04 -.522E+00 0.501E-01 0.900E+00 0.843E-04 0.127E-03 -.369E-03
0.423E+01 0.784E+02 -.256E+04 -.403E+01 -.788E+02 0.256E+04 -.203E+00 0.353E+00 0.976E+00 0.613E-04 0.356E-04 -.174E-03
0.587E+02 0.185E+02 -.244E+04 -.588E+02 -.186E+02 0.244E+04 0.914E-01 0.107E+00 0.203E+01 -.198E-03 0.309E-03 -.369E-03
-.317E+02 0.523E+02 -.260E+04 0.317E+02 -.523E+02 0.260E+04 -.269E-02 0.159E-01 0.692E+00 0.380E-03 -.362E-04 -.221E-03
0.106E+02 -.823E+02 -.253E+04 -.104E+02 0.827E+02 0.253E+04 -.195E+00 -.396E+00 0.809E+00 -.220E-03 -.453E-05 -.440E-03
0.488E+01 -.211E+02 -.263E+04 -.489E+01 0.211E+02 0.263E+04 0.143E-01 0.105E-01 0.925E+00 0.462E-05 0.525E-04 -.278E-03
0.423E+02 -.475E+02 -.259E+04 -.424E+02 0.478E+02 0.259E+04 0.143E+00 -.247E+00 0.736E+00 -.101E-03 -.960E-04 -.333E-03
0.140E+01 0.118E+02 -.263E+04 -.140E+01 -.118E+02 0.263E+04 -.501E-02 0.239E-01 0.941E+00 0.123E-03 -.333E-03 -.147E-03
0.325E+02 0.409E+02 -.260E+04 -.327E+02 -.413E+02 0.260E+04 0.202E+00 0.375E+00 0.120E+01 -.320E-03 0.163E-03 -.231E-03
0.361E+02 0.664E+01 -.260E+04 -.365E+02 -.662E+01 0.260E+04 0.388E+00 -.198E-01 0.106E+01 -.134E-03 0.161E-03 -.315E-03
-.604E+01 0.163E+02 -.263E+04 0.603E+01 -.163E+02 0.263E+04 0.707E-02 -.271E-02 0.972E+00 -.120E-03 0.799E-04 -.293E-03
-.523E+02 0.984E+01 -.258E+04 0.524E+02 -.983E+01 0.258E+04 -.492E-01 -.821E-02 0.827E+00 0.253E-03 0.441E-05 -.328E-03
-.545E+01 0.293E+01 -.263E+04 0.545E+01 -.300E+01 0.263E+04 -.116E-02 0.698E-01 0.982E+00 0.954E-04 -.305E-03 -.189E-03
-.439E+02 -.555E+02 -.257E+04 0.439E+02 0.555E+02 0.257E+04 0.458E-02 0.364E-01 0.556E+00 0.188E-03 -.106E-03 -.347E-03
-.761E+00 -.311E+02 -.262E+04 0.791E+00 0.310E+02 0.262E+04 -.269E-01 0.301E-01 0.953E+00 -.223E-03 0.778E-04 -.288E-03
-.104E+02 -.204E+02 -.262E+04 0.103E+02 0.204E+02 0.262E+04 0.375E-01 -.890E-03 0.976E+00 0.137E-03 -.153E-03 -.304E-03
-.460E+02 0.913E+02 -.274E+03 0.500E+02 -.984E+02 0.272E+03 -.381E+01 0.716E+01 0.127E+01 0.128E-04 -.148E-04 0.229E-04
-.467E+02 -.652E+02 -.249E+03 0.504E+02 0.708E+02 0.245E+03 -.366E+01 -.555E+01 0.427E+01 0.813E-05 0.573E-05 0.157E-04
-.348E+02 0.357E+00 -.315E+03 0.415E+02 0.682E-01 0.317E+03 -.687E+01 -.431E+00 -.194E+01 -.108E-04 0.306E-05 0.171E-04
0.563E+02 -.770E+02 -.326E+03 -.603E+02 0.843E+02 0.328E+03 0.387E+01 -.718E+01 -.171E+01 -.200E-04 0.147E-04 0.139E-04
0.422E+01 0.281E+02 -.168E+04 -.341E+02 -.211E+02 0.171E+04 0.295E+02 -.693E+01 -.239E+02 0.307E-04 0.282E-06 0.133E-03
0.140E+03 0.644E+02 -.186E+04 -.157E+03 -.102E+03 0.186E+04 0.161E+02 0.374E+02 0.588E+01 -.885E-04 0.406E-04 0.402E-04
-.320E+03 0.323E+02 -.144E+04 0.367E+03 -.350E+02 0.143E+04 -.477E+02 0.304E+01 0.834E+01 0.165E-03 -.568E-04 0.414E-04
0.136E+03 -.242E+03 -.142E+04 -.159E+03 0.284E+03 0.144E+04 0.224E+02 -.411E+02 -.196E+02 -.965E-04 0.123E-03 0.429E-04
0.927E+02 0.171E+03 -.145E+04 -.977E+02 -.180E+03 0.145E+04 0.604E+01 0.708E+01 -.206E+01 -.156E-04 -.382E-04 0.726E-04
-----------------------------------------------------------------------------------------------
-.158E+02 0.640E+01 0.302E+02 -.156E-12 0.256E-12 0.271E-10 0.158E+02 -.640E+01 -.302E+02 -.163E-06 0.621E-04 -.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08745 6.40158 29.04449 -0.007103 0.007038 -0.124992
9.70173 8.80168 29.04445 -0.001114 -0.004415 -0.127817
8.31606 6.40154 29.04467 0.005235 0.007650 -0.124063
6.93001 8.80183 29.04364 -0.003027 0.004398 -0.152578
12.47298 4.00080 29.04425 -0.003972 -0.001571 -0.110004
11.08665 1.60017 29.04328 -0.010563 0.000452 -0.147720
9.70167 4.00098 29.04361 -0.001099 -0.003219 -0.149144
2.77203 1.60043 29.04424 -0.006067 0.004190 -0.115052
15.24518 8.80269 29.04369 -0.002792 0.012706 -0.143252
13.85924 6.40211 29.04439 -0.004285 0.007054 -0.110479
12.47352 8.80190 29.04359 0.001005 0.004503 -0.145442
5.54427 6.40194 29.04467 -0.000154 0.007840 -0.112489
8.31666 1.60025 29.04343 0.008847 -0.001928 -0.148385
6.93057 4.00092 29.04461 0.003990 0.000881 -0.114095
5.54469 1.60031 29.04437 0.001951 -0.001588 -0.112280
4.15832 4.00108 29.04350 -0.004683 0.001904 -0.126664
12.47314 7.20047 2.27024 0.000838 -0.017991 0.061109
11.08810 4.80150 2.26998 0.012674 -0.001302 0.054732
9.70178 7.20112 2.27201 0.003401 -0.006639 0.096331
2.77432 4.79927 2.27454 0.025235 -0.025020 0.138791
5.54341 0.00008 2.27000 -0.009935 -0.004525 0.057381
4.15741 2.40269 2.27374 -0.011091 0.020253 0.126052
2.77313 0.00030 2.26963 0.012594 0.001809 0.047534
1.38982 2.40230 2.27220 0.057554 0.026040 0.097576
8.31610 4.80175 2.26981 0.003306 0.001603 0.049076
6.93061 7.20126 2.26996 0.005907 -0.003678 0.057452
5.54184 4.79969 2.27330 -0.026163 -0.019797 0.107657
4.15817 7.19833 2.27129 -0.000784 -0.051357 0.075197
9.70246 2.39939 2.26991 0.016116 -0.011351 0.056594
8.31659 0.00077 2.27005 0.005986 0.002151 0.054152
6.92751 2.40161 2.27098 -0.041547 0.014858 0.069125
11.08730 0.00084 2.26967 0.008179 0.006108 0.043373
5.53462 3.19847 4.53499 0.009984 0.000298 0.064770
4.16046 5.58841 4.54113 0.004183 0.008428 0.070503
2.78548 3.20210 4.54861 -0.006168 -0.005154 0.067529
12.47422 5.59688 4.52323 -0.002206 -0.000929 0.072576
6.93614 0.79667 4.51694 0.000595 0.003767 0.062077
11.09211 7.99644 4.52096 0.005633 0.006252 0.057446
4.15972 0.79152 4.52072 0.000294 0.002146 0.071232
13.86460 7.99722 4.51620 0.001937 0.001870 0.060440
9.70336 5.59327 4.52444 -0.000629 -0.008618 0.057770
8.32227 3.18945 4.51116 -0.007226 0.001631 0.062497
6.93436 5.59992 4.51769 0.001291 -0.004542 0.067950
11.09253 3.19325 4.51665 -0.003741 -0.001515 0.065866
8.31626 7.99621 4.52246 -0.008583 0.004333 0.057441
1.38640 0.79759 4.51604 -0.001142 0.000071 0.060821
5.54258 8.00000 4.51417 -0.001469 -0.000672 0.059475
9.70431 0.79482 4.52740 0.001759 0.002658 0.052527
6.95807 3.98659 6.78321 -0.008622 0.000804 -0.025235
5.55723 1.56553 6.81245 -0.004989 0.011450 0.001281
4.16102 3.98123 6.87936 -0.001523 0.000024 -0.072220
8.32377 1.58503 6.83272 -0.001297 0.001735 -0.005858
5.55980 6.40810 6.81139 -0.009202 -0.014624 0.007157
15.24915 8.79129 6.82581 0.002415 0.004485 -0.013310
13.85214 6.40451 6.81904 0.006867 -0.009573 -0.005657
12.47942 8.78772 6.82287 -0.002800 0.000998 -0.014403
2.76711 1.56671 6.81471 0.007079 0.013341 0.001854
12.45584 3.99086 6.81876 0.012312 -0.001891 -0.006636
11.08981 1.58737 6.82531 -0.005088 -0.002329 -0.007651
9.70905 3.98813 6.82764 -0.002078 0.003178 -0.010189
9.70590 8.78247 6.82405 -0.004712 0.000991 -0.015158
8.32395 6.39087 6.83674 -0.004061 -0.003902 0.007156
6.93361 8.78821 6.82228 0.001630 -0.002086 -0.016257
11.08768 6.39087 6.82662 -0.001245 -0.001765 -0.015730
7.21794 3.37749 9.61566 0.123141 0.035052 -0.113087
7.22117 4.90252 9.23375 0.102582 -0.030143 -0.220086
5.17575 4.13847 9.39110 -0.087779 -0.003981 -0.133930
3.78228 4.89844 9.32283 -0.092004 0.086694 0.045366
6.74997 4.22458 9.77766 -0.363345 0.029916 -1.040626
4.21195 4.04657 9.11815 -0.176286 -0.088090 0.023843
8.47686 4.48194 11.73325 -0.323118 0.357551 0.351709
6.44587 5.72352 12.51037 -0.267398 1.168249 0.028514
7.03708 4.52945 11.98553 1.066570 -1.543163 1.110553
-----------------------------------------------------------------------------------
total drift: 0.000067 0.000344 0.002256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2303978107 eV
energy without entropy= -455.2325452405 energy(sigma->0) = -455.23111362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.795
6 0.376 0.215 7.205 7.797
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 7.797
10 0.376 0.216 7.203 7.795
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 7.841
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.275 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 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
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 7.837
34 0.365 0.273 7.197 7.835
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 7.199 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 7.168 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
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 0.214 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 1.151 0.613 0.350 2.114
66 1.140 0.622 0.343 2.105
67 1.137 0.727 0.336 2.200
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 0.624 0.000 0.778
72 0.155 0.626 0.000 0.781
73 0.524 0.694 0.116 1.334
--------------------------------------------------
tot 29.45 21.52 462.35 513.32
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): 7687.290
User time (sec): 6150.542
System time (sec): 1536.748
Elapsed time (sec): 7690.942
Maximum memory used (kb): 213044.
Average memory used (kb): N/A
Minor page faults: 147785
Major page faults: 0
Voluntary context switches: 3970