iterations/neb3_max1_image04_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 03:45:25
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- 5 2.77 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 8 2.77 4 2.77 1 2.77 15 2.77 3 2.77 11 2.77 21 2.78 23 2.78
19 2.78
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 1 2.77 4 2.77 2 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
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 20 2.77
29 2.77 1 2.78 5 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 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 4 2.78 8 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 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 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 26 2.77 25 2.77 34 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 33 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 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 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 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 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 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 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 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 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 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 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 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 41 2.77 46 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 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 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 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.440 0.338- 65 0.98 66 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.533 0.466 0.404-
72 0.283 0.595 0.431-
73 0.397 0.473 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666704080 0.666699850 0.999881290
0.416704680 0.916698510 0.999882050
0.416708410 0.666695960 0.999885590
0.166710330 0.916694000 0.999876940
0.916685230 0.416685970 0.999866290
0.916676540 0.166664470 0.999865130
0.666699440 0.416701610 0.999874050
0.166698890 0.166676570 0.999868860
0.916686200 0.916741470 0.999872940
0.916685140 0.666737650 0.999870790
0.666705370 0.916699620 0.999871470
0.166698970 0.666724260 0.999879320
0.666750930 0.166675230 0.999869420
0.416736710 0.416690540 0.999878080
0.416743880 0.166678640 0.999871060
0.166711840 0.416700350 0.999858390
0.750037080 0.749985800 0.078029790
0.750033830 0.500058490 0.078027110
0.500042890 0.750012320 0.078051860
0.000159540 0.499940340 0.078086660
0.500012150 0.000017090 0.078026000
0.249948260 0.250132540 0.078075040
0.250065190 0.000021700 0.078022920
0.000117820 0.250094680 0.078054290
0.500023740 0.500070780 0.078027070
0.250071940 0.750015160 0.078026430
0.249968140 0.499960460 0.078075960
0.000100700 0.749889000 0.078047270
0.750094050 0.249953170 0.078024960
0.750059050 0.000054450 0.078029130
0.499924900 0.250066940 0.078042770
0.999994360 0.000052340 0.078026680
0.332619010 0.333108220 0.156065000
0.084229060 0.582024410 0.156269980
0.084485380 0.333498680 0.156536080
0.833656230 0.582919030 0.155646960
0.584127280 0.082955080 0.155431870
0.584041310 0.832806410 0.155576920
0.333971580 0.082411330 0.155560510
0.834069610 0.832906560 0.155405950
0.583917430 0.582557400 0.155697080
0.584560610 0.332172080 0.155228050
0.333825660 0.583253560 0.155452310
0.834213500 0.332576360 0.155420100
0.333713030 0.832785980 0.155627830
0.083511240 0.083058130 0.155403550
0.083314250 0.833202940 0.155333940
0.833897260 0.082765600 0.155799170
0.420010320 0.415178860 0.233477680
0.419740690 0.163005260 0.234496060
0.167940450 0.414658730 0.236906730
0.668228600 0.165065910 0.235201690
0.167743950 0.667463570 0.234448940
0.917602780 0.915595210 0.234971050
0.915850420 0.667065090 0.234729100
0.667974670 0.915239570 0.234871500
0.167985130 0.163127840 0.234577780
0.915594380 0.415650120 0.234723480
0.917598920 0.165331640 0.234950070
0.668049300 0.415352750 0.235031910
0.418090970 0.914689410 0.234912100
0.417979350 0.665626100 0.235328820
0.167722350 0.915296480 0.234851880
0.667254230 0.665610620 0.235000570
0.474750180 0.352086990 0.330990900
0.395840520 0.509781540 0.318265050
0.251548740 0.431015230 0.323309710
0.086137290 0.510331250 0.320852870
0.390206710 0.440475390 0.337767440
0.169671080 0.421655300 0.313828610
0.532665560 0.465587560 0.403653170
0.283078080 0.595470130 0.430970020
0.396786820 0.473467100 0.410563310
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66670408 0.66669985 0.99988129
0.41670468 0.91669851 0.99988205
0.41670841 0.66669596 0.99988559
0.16671033 0.91669400 0.99987694
0.91668523 0.41668597 0.99986629
0.91667654 0.16666447 0.99986513
0.66669944 0.41670161 0.99987405
0.16669889 0.16667657 0.99986886
0.91668620 0.91674147 0.99987294
0.91668514 0.66673765 0.99987079
0.66670537 0.91669962 0.99987147
0.16669897 0.66672426 0.99987932
0.66675093 0.16667523 0.99986942
0.41673671 0.41669054 0.99987808
0.41674388 0.16667864 0.99987106
0.16671184 0.41670035 0.99985839
0.75003708 0.74998580 0.07802979
0.75003383 0.50005849 0.07802711
0.50004289 0.75001232 0.07805186
0.00015954 0.49994034 0.07808666
0.50001215 0.00001709 0.07802600
0.24994826 0.25013254 0.07807504
0.25006519 0.00002170 0.07802292
0.00011782 0.25009468 0.07805429
0.50002374 0.50007078 0.07802707
0.25007194 0.75001516 0.07802643
0.24996814 0.49996046 0.07807596
0.00010070 0.74988900 0.07804727
0.75009405 0.24995317 0.07802496
0.75005905 0.00005445 0.07802913
0.49992490 0.25006694 0.07804277
0.99999436 0.00005234 0.07802668
0.33261901 0.33310822 0.15606500
0.08422906 0.58202441 0.15626998
0.08448538 0.33349868 0.15653608
0.83365623 0.58291903 0.15564696
0.58412728 0.08295508 0.15543187
0.58404131 0.83280641 0.15557692
0.33397158 0.08241133 0.15556051
0.83406961 0.83290656 0.15540595
0.58391743 0.58255740 0.15569708
0.58456061 0.33217208 0.15522805
0.33382566 0.58325356 0.15545231
0.83421350 0.33257636 0.15542010
0.33371303 0.83278598 0.15562783
0.08351124 0.08305813 0.15540355
0.08331425 0.83320294 0.15533394
0.83389726 0.08276560 0.15579917
0.42001032 0.41517886 0.23347768
0.41974069 0.16300526 0.23449606
0.16794045 0.41465873 0.23690673
0.66822860 0.16506591 0.23520169
0.16774395 0.66746357 0.23444894
0.91760278 0.91559521 0.23497105
0.91585042 0.66706509 0.23472910
0.66797467 0.91523957 0.23487150
0.16798513 0.16312784 0.23457778
0.91559438 0.41565012 0.23472348
0.91759892 0.16533164 0.23495007
0.66804930 0.41535275 0.23503191
0.41809097 0.91468941 0.23491210
0.41797935 0.66562610 0.23532882
0.16772235 0.91529648 0.23485188
0.66725423 0.66561062 0.23500057
0.47475018 0.35208699 0.33099090
0.39584052 0.50978154 0.31826505
0.25154874 0.43101523 0.32330971
0.08613729 0.51033125 0.32085287
0.39020671 0.44047539 0.33776744
0.16967108 0.42165530 0.31382861
0.53266556 0.46558756 0.40365317
0.28307808 0.59547013 0.43097002
0.39678682 0.47346710 0.41056331
position of ions in cartesian coordinates (Angst):
11.08749873 6.40134330 29.04896120
9.70163546 8.80171470 29.04898328
8.31580018 6.40130595 29.04908612
6.92994810 8.80167140 29.04883482
12.47307530 4.00082578 29.04852541
11.08699728 1.60023508 29.04849171
9.70159455 4.00097594 29.04875086
2.77213715 1.60035126 29.04860008
15.24511871 8.80212718 29.04871861
13.85922329 6.40170624 29.04865615
12.47337426 8.80172536 29.04867590
5.54412740 6.40157768 29.04890397
8.31615668 1.60033839 29.04861635
6.93022140 4.00086965 29.04886794
5.54437242 1.60037114 29.04866399
4.15827505 4.00096385 29.04829590
12.47309487 7.20101644 2.26695345
11.08759929 4.80133011 2.26687559
9.70158130 7.20127107 2.26759464
2.77316308 4.80019569 2.26860566
5.54367944 0.00016409 2.26684334
4.15774859 2.40165685 2.26826807
2.77256805 0.00020835 2.26675386
1.38769361 2.40129333 2.26766524
8.31583056 4.80144812 2.26687443
6.93019412 7.20129834 2.26685584
5.54287758 4.80038888 2.26829480
4.15808862 7.20008701 2.26746129
9.70182061 2.39993462 2.26681313
8.31613151 0.00052280 2.26693428
6.92885094 2.40102699 2.26733055
11.08712760 0.00050254 2.26686310
5.53428246 3.19835091 4.53406437
4.16026237 5.58832893 4.54001953
2.78541421 3.20209993 4.54775038
12.47404574 5.59691866 4.52191930
6.93601807 0.79649627 4.51567042
11.09182828 7.99622159 4.51988447
4.15955259 0.79127544 4.51940772
13.86442221 7.99718319 4.51491738
9.70321196 5.59344645 4.52337541
8.32234433 3.18936253 4.50974895
6.93432865 5.60013066 4.51626425
11.09246206 3.19324424 4.51532847
8.31635042 7.99602543 4.52136353
1.38630936 0.79748571 4.51484765
5.54251559 8.00002889 4.51282531
9.70414249 0.79467697 4.52634137
6.95813566 3.98635520 6.78308929
5.55723456 1.56510104 6.81267568
4.16057891 3.98136116 6.88271145
8.32361828 1.58488645 6.83317593
5.55981132 6.40867619 6.81130673
15.24892651 8.79112132 6.82647529
13.85178398 6.40485017 6.81944605
12.47935315 8.78770663 6.82358312
2.76672536 1.56627800 6.81504984
12.45523898 3.99088002 6.81928278
11.08983514 1.58743787 6.82586577
9.70908298 3.98802481 6.82824341
9.70586777 8.78242425 6.82476265
8.32396025 6.39103365 6.83686937
6.93342118 8.78825306 6.82301311
11.08756010 6.39088502 6.82733291
7.21528439 3.38057628 9.61608334
7.21459273 4.89468634 9.24636672
5.17820710 4.13840870 9.39292626
3.78399128 4.89996440 9.32154913
6.76793607 4.22924077 9.81295815
4.21855136 4.04853898 9.11747745
8.48657115 4.47035620 11.72709740
6.43941725 5.71742851 12.52071772
7.02377698 4.54601190 11.92785362
--------------------------------------------------------------------------------------------------------
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 4766 (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) : 0.4221534E+04 (-0.2538618E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.854259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866417
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400461.82872786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31525823
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00081601
eigenvalues EBANDS = 2458.47695384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.53417325 eV
energy without entropy = 4221.53335724 energy(sigma->0) = 4221.53390125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4325952E+04 (-0.3929577E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.854259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866417
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400461.82872786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31525823
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00095309
eigenvalues EBANDS = -1867.47315684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.41770653 eV
energy without entropy = -104.41675344 energy(sigma->0) = -104.41738883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3218034E+03 (-0.3012598E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.854259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866417
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400461.82872786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31525823
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01005046
eigenvalues EBANDS = -2189.28753748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.22108362 eV
energy without entropy = -426.23113408 energy(sigma->0) = -426.22443377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8536333E+01 (-0.8378205E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.854259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866417
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400461.82872786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31525823
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01586836
eigenvalues EBANDS = -2197.82968803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75741627 eV
energy without entropy = -434.77328463 energy(sigma->0) = -434.76270572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2879512E+00 (-0.2872480E+00)
number of electron 674.0000015 magnetization 69.8849667
augmentation part 188.3716739 magnetization 53.5994345
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.854259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10084E+02 rms(broyden)= 0.10084E+02
rms(prec ) = 0.10157E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866417
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400461.82872786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31525823
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01597119
eigenvalues EBANDS = -2198.11774208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04536748 eV
energy without entropy = -435.06133867 energy(sigma->0) = -435.05069121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4552481E+02 (-0.1068872E+02)
number of electron 674.0000016 magnetization 67.2692358
augmentation part 199.7115011 magnetization 51.0464496
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.925929 electrons x Angstroem
Tr[quadrupol] -14388.631507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025082 eV
added-field ion interaction 16.781213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74502E+01 rms(broyden)= 0.74495E+01
rms(prec ) = 0.80455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.40831352
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399610.24091058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.58199433
PAW double counting = 52169.58484097 -50461.82168086
entropy T*S EENTRO = 0.00836471
eigenvalues EBANDS = -2936.11076518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.52055793 eV
energy without entropy = -389.52892264 energy(sigma->0) = -389.52334616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.4577856E+03 (-0.4881758E+02)
number of electron 674.0000014 magnetization 65.7870454
augmentation part 181.0471877 magnetization 44.6731613
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -7.111345 electrons x Angstroem
Tr[quadrupol] -14411.549765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.479490 eV
added-field ion interaction -107.665856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15317E+02 rms(broyden)= 0.15316E+02
rms(prec ) = 0.20722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
1.0100 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.50683609
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400514.78586026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72189406
PAW double counting = 55872.90343807 -54195.66475335
entropy T*S EENTRO = 0.00620999
eigenvalues EBANDS = -2324.06318667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30613690 eV
energy without entropy = -847.31234690 energy(sigma->0) = -847.30820690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9935
total energy-change (2. order) : 0.3521715E+03 (-0.1135635E+02)
number of electron 674.0000015 magnetization 62.7494257
augmentation part 194.9834758 magnetization 51.2680852
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.402716 electrons x Angstroem
Tr[quadrupol] -14408.588779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057564 eV
added-field ion interaction 33.792721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91192E+01 rms(broyden)= 0.91189E+01
rms(prec ) = 0.10267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
1.3779 0.3341 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.38734017
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400304.78648104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19424828
PAW double counting = 57813.03006765 -56160.13302866
entropy T*S EENTRO = 0.00410330
eigenvalues EBANDS = -2299.90016233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.13462745 eV
energy without entropy = -495.13873075 energy(sigma->0) = -495.13599522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.7890762E+02 (-0.7212928E+01)
number of electron 674.0000016 magnetization 59.7840835
augmentation part 200.3873763 magnetization 50.4111317
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.699921 electrons x Angstroem
Tr[quadrupol] -14385.823016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014332 eV
added-field ion interaction -21.038373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58511E+01 rms(broyden)= 0.58509E+01
rms(prec ) = 0.78352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
1.7570 0.6638 0.3503 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.59947760
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399606.18714364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99735713
PAW double counting = 60803.01646144 -59182.55123143
entropy T*S EENTRO = -0.02295502
eigenvalues EBANDS = -2838.14825796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22700672 eV
energy without entropy = -416.20405169 energy(sigma->0) = -416.21935504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.3688317E+02 (-0.3781294E+01)
number of electron 674.0000016 magnetization 57.8294752
augmentation part 200.0646890 magnetization 42.7700165
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.235221 electrons x Angstroem
Tr[quadrupol] -14412.129878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.146167 eV
added-field ion interaction -67.186708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36637E+01 rms(broyden)= 0.36634E+01
rms(prec ) = 0.50254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.9030 0.5965 0.5965 0.3327 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.31930717
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400248.33086966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.80416932
PAW double counting = 61564.70685988 -59939.22591604
entropy T*S EENTRO = -0.01414597
eigenvalues EBANDS = -2122.67252391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.34383404 eV
energy without entropy = -379.32968807 energy(sigma->0) = -379.33911872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) :-0.2820308E+01 (-0.1943040E+01)
number of electron 674.0000016 magnetization 56.4508099
augmentation part 200.5050156 magnetization 40.1295911
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.423679 electrons x Angstroem
Tr[quadrupol] -14418.150580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005251 eV
added-field ion interaction -15.263220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40580E+01 rms(broyden)= 0.40574E+01
rms(prec ) = 0.51886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.1307 0.5820 0.4593 0.4593 0.1244 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.38371125
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400346.64910093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.70474000
PAW double counting = 62187.94332615 -60565.90989668
entropy T*S EENTRO = -0.00987906
eigenvalues EBANDS = -2074.69632784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.16414194 eV
energy without entropy = -382.15426288 energy(sigma->0) = -382.16084892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.9249859E+01 (-0.5684547E+00)
number of electron 674.0000016 magnetization 55.3874699
augmentation part 200.6241178 magnetization 39.8661026
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.083328 electrons x Angstroem
Tr[quadrupol] -14412.329009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -3.499152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25495E+01 rms(broyden)= 0.25494E+01
rms(prec ) = 0.31423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
2.0483 0.5397 0.5397 0.5368 0.5368 0.1242 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15282684
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400228.49733201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87531539
PAW double counting = 62768.05704872 -61152.76673674
entropy T*S EENTRO = -0.01086501
eigenvalues EBANDS = -2186.79382483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.91428247 eV
energy without entropy = -372.90341746 energy(sigma->0) = -372.91066080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.9166280E+00 (-0.2867145E+00)
number of electron 674.0000016 magnetization 54.4659249
augmentation part 200.9658433 magnetization 38.1546608
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.260048 electrons x Angstroem
Tr[quadrupol] -14406.141024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001978 eV
added-field ion interaction 13.247787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18158E+01 rms(broyden)= 0.18158E+01
rms(prec ) = 0.22436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
2.0675 0.6844 0.6844 0.1243 0.4313 0.4313 0.3924 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.89799119
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -400077.90608724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97118852
PAW double counting = 62478.49059504 -60861.01979531
entropy T*S EENTRO = -0.00244885
eigenvalues EBANDS = -2354.49838303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.99765450 eV
energy without entropy = -371.99520565 energy(sigma->0) = -371.99683822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.2145966E+01 (-0.1502608E+00)
number of electron 674.0000016 magnetization 52.2891017
augmentation part 200.9783016 magnetization 36.9213764
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.362623 electrons x Angstroem
Tr[quadrupol] -14402.078741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003847 eV
added-field ion interaction 17.391400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12892E+01 rms(broyden)= 0.12891E+01
rms(prec ) = 0.13686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.1268 0.9257 0.9257 0.5487 0.4428 0.4428 0.1243 0.2790 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.03973561
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399993.56539926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.96979924
PAW double counting = 62496.91248958 -60879.71724211
entropy T*S EENTRO = -0.01466131
eigenvalues EBANDS = -2441.83762714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.14362022 eV
energy without entropy = -374.12895891 energy(sigma->0) = -374.13873311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.7822533E+01 (-0.1830936E+00)
number of electron 674.0000016 magnetization 50.1434257
augmentation part 201.0174433 magnetization 35.1793550
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.504645 electrons x Angstroem
Tr[quadrupol] -14396.270691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007450 eV
added-field ion interaction 21.191410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18069E+01 rms(broyden)= 0.18068E+01
rms(prec ) = 0.22275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
1.9996 0.9900 0.9900 0.5973 0.5973 0.4143 0.4143 0.1242 0.2515 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.83614212
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399891.20602095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.31291564
PAW double counting = 62647.17569851 -61031.18383627
entropy T*S EENTRO = -0.01339770
eigenvalues EBANDS = -2549.95693971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96615319 eV
energy without entropy = -381.95275549 energy(sigma->0) = -381.96168729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2547426E+01 (-0.1712819E+00)
number of electron 674.0000016 magnetization 47.8162011
augmentation part 200.5783604 magnetization 32.4156039
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.517666 electrons x Angstroem
Tr[quadrupol] -14397.189373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007840 eV
added-field ion interaction 14.015567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12970E+01 rms(broyden)= 0.12969E+01
rms(prec ) = 0.15896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.7098 1.7098 0.9067 0.7106 0.7106 0.1242 0.3956 0.3956 0.3943 0.2833
0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.65990968
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399943.53148510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.82856787
PAW double counting = 62559.10646904 -60940.15336823
entropy T*S EENTRO = -0.01621915
eigenvalues EBANDS = -2494.47673888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.51357961 eV
energy without entropy = -384.49736046 energy(sigma->0) = -384.50817322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4703322E+01 (-0.1799488E+00)
number of electron 674.0000016 magnetization 45.6140566
augmentation part 200.1886877 magnetization 30.7235841
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.464300 electrons x Angstroem
Tr[quadrupol] -14398.648874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006307 eV
added-field ion interaction 9.800106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92412E+00 rms(broyden)= 0.92409E+00
rms(prec ) = 0.10267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
1.9125 1.9125 0.9868 0.6745 0.6745 0.6985 0.3823 0.3823 0.1242 0.2701
0.2323 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.44598129
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399995.49244110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.40834324
PAW double counting = 62460.98577378 -60839.77019796
entropy T*S EENTRO = -0.00264503
eigenvalues EBANDS = -2441.86100122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.21690184 eV
energy without entropy = -389.21425681 energy(sigma->0) = -389.21602016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) :-0.2534519E+01 (-0.7179950E-01)
number of electron 674.0000016 magnetization 43.8942789
augmentation part 200.1974447 magnetization 29.5797483
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.601820 electrons x Angstroem
Tr[quadrupol] -14397.852487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010596 eV
added-field ion interaction 16.293997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68621E+00 rms(broyden)= 0.68619E+00
rms(prec ) = 0.76104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.0298 2.0298 0.9555 0.6789 0.6789 0.7117 0.4202 0.4202 0.1242 0.3494
0.2603 0.2603 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.93558355
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399975.90109849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.53999359
PAW double counting = 62486.79056799 -60866.30039655
entropy T*S EENTRO = -0.00393233
eigenvalues EBANDS = -2467.88142388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.75142095 eV
energy without entropy = -391.74748862 energy(sigma->0) = -391.75011017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.2598023E+01 (-0.4755576E-01)
number of electron 674.0000016 magnetization 42.0629365
augmentation part 200.3281290 magnetization 28.4654797
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.732463 electrons x Angstroem
Tr[quadrupol] -14397.072975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015696 eV
added-field ion interaction 35.128923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66895E+00 rms(broyden)= 0.66894E+00
rms(prec ) = 0.74250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
2.1468 2.1468 0.7243 0.7243 0.7898 0.7898 0.5729 0.4212 0.4212 0.1242
0.3006 0.2739 0.2243 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.76540941
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399934.40900745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49831395
PAW double counting = 62452.91792670 -60832.89392891
entropy T*S EENTRO = -0.00844052
eigenvalues EBANDS = -2528.28900250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.34944415 eV
energy without entropy = -394.34100363 energy(sigma->0) = -394.34663064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.2247245E+01 (-0.4710092E-01)
number of electron 674.0000016 magnetization 39.2239698
augmentation part 200.4304737 magnetization 26.4502286
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.833517 electrons x Angstroem
Tr[quadrupol] -14396.105443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020325 eV
added-field ion interaction 42.462371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60595E+00 rms(broyden)= 0.60594E+00
rms(prec ) = 0.64893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.2138 2.2138 1.0217 1.0217 0.7231 0.7231 0.5313 0.5313 0.3882 0.3882
0.1242 0.2664 0.2418 0.2118 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.09422857
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399901.01845992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.87115022
PAW double counting = 62371.74083542 -60751.48767035
entropy T*S EENTRO = -0.01657410
eigenvalues EBANDS = -2569.84948399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.59668899 eV
energy without entropy = -396.58011489 energy(sigma->0) = -396.59116429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.2868345E+01 (-0.7992931E-01)
number of electron 674.0000016 magnetization 36.1767096
augmentation part 200.4850453 magnetization 24.6015264
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.955093 electrons x Angstroem
Tr[quadrupol] -14395.163170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026687 eV
added-field ion interaction 51.505575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58393E+00 rms(broyden)= 0.58392E+00
rms(prec ) = 0.61336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.2593 2.2593 1.3199 1.3199 0.6891 0.6891 0.6425 0.6425 0.3965 0.3965
0.1242 0.3428 0.2586 0.2586 0.1926 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.13107066
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399868.96286660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.93299023
PAW double counting = 62281.59375323 -60660.98201182
entropy T*S EENTRO = -0.01735900
eigenvalues EBANDS = -2612.22989613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46503428 eV
energy without entropy = -399.44767528 energy(sigma->0) = -399.45924794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.2749651E+01 (-0.7057859E-01)
number of electron 674.0000016 magnetization 30.9127931
augmentation part 200.4252846 magnetization 20.3375765
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.007271 electrons x Angstroem
Tr[quadrupol] -14394.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029683 eV
added-field ion interaction 48.308723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62285E+00 rms(broyden)= 0.62284E+00
rms(prec ) = 0.68277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
3.6736 2.2885 1.4866 1.4866 0.7021 0.7021 0.6493 0.6493 0.5503 0.3964
0.3964 0.1242 0.3032 0.2619 0.2494 0.1921 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.93122309
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399854.36734740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.92888117
PAW double counting = 62247.15131713 -60626.51458247
entropy T*S EENTRO = -0.01514446
eigenvalues EBANDS = -2624.39831744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21468521 eV
energy without entropy = -402.19954074 energy(sigma->0) = -402.20963705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12923
total energy-change (2. order) :-0.4232332E+01 (-0.1704919E+00)
number of electron 674.0000016 magnetization 24.9854381
augmentation part 200.2335366 magnetization 16.6539557
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.968681 electrons x Angstroem
Tr[quadrupol] -14393.873274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027452 eV
added-field ion interaction 37.787381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69844E+00 rms(broyden)= 0.69842E+00
rms(prec ) = 0.77908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
5.1960 2.4225 1.5260 1.5260 0.7159 0.7159 0.6464 0.6464 0.6427 0.3907
0.3907 0.1242 0.3435 0.2608 0.2448 0.2448 0.1920 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.41211124
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399854.76662385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.80690570
PAW double counting = 62144.75131919 -60523.60504259
entropy T*S EENTRO = -0.02892285
eigenvalues EBANDS = -2615.08604954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.44701753 eV
energy without entropy = -406.41809469 energy(sigma->0) = -406.43737658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13069
total energy-change (2. order) :-0.3465369E+01 (-0.1648444E+00)
number of electron 674.0000016 magnetization 23.1990069
augmentation part 200.0939297 magnetization 17.5523759
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.863483 electrons x Angstroem
Tr[quadrupol] -14394.707156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021813 eV
added-field ion interaction 31.107374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64172E+00 rms(broyden)= 0.64170E+00
rms(prec ) = 0.68269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
5.4242 2.4482 1.5422 1.5422 0.7178 0.7178 0.6556 0.6556 0.6220 0.3903
0.3903 0.3462 0.1242 0.2620 0.2396 0.2396 0.1915 0.1970 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.73774326
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399865.02033464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08693232
PAW double counting = 61992.64580391 -60370.60725000
entropy T*S EENTRO = -0.02783256
eigenvalues EBANDS = -2599.79673430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91238684 eV
energy without entropy = -409.88455428 energy(sigma->0) = -409.90310932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.1012190E+01 (-0.1561565E-01)
number of electron 674.0000016 magnetization 23.5068373
augmentation part 200.0424227 magnetization 18.6952978
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.799356 electrons x Angstroem
Tr[quadrupol] -14395.136316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018693 eV
added-field ion interaction 26.412190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60365E+00 rms(broyden)= 0.60365E+00
rms(prec ) = 0.63633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
5.3857 2.4339 1.5307 1.5307 0.7173 0.7173 0.6508 0.6508 0.6377 0.3899
0.3899 0.2286 0.3609 0.1242 0.2627 0.2510 0.2510 0.1976 0.1907 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.04567901
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399872.45173510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24459219
PAW double counting = 61954.11650270 -60331.83870445
entropy T*S EENTRO = -0.02165058
eigenvalues EBANDS = -2588.08854615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92457723 eV
energy without entropy = -410.90292665 energy(sigma->0) = -410.91736037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) : 0.1553245E+00 (-0.1456703E-02)
number of electron 674.0000016 magnetization 24.1707838
augmentation part 200.0491652 magnetization 19.2090279
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.813004 electrons x Angstroem
Tr[quadrupol] -14395.005819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019337 eV
added-field ion interaction 26.863129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60176E+00 rms(broyden)= 0.60176E+00
rms(prec ) = 0.63370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
5.3291 2.4260 1.5173 1.5173 0.7463 0.7180 0.7180 0.6522 0.6522 0.6290
0.3878 0.3878 0.3786 0.1242 0.2674 0.2674 0.2629 0.2370 0.2070 0.1924
0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.49597450
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399870.64863658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37722898
PAW double counting = 61958.33428697 -60336.08049170
entropy T*S EENTRO = -0.02337666
eigenvalues EBANDS = -2590.29352337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76925270 eV
energy without entropy = -410.74587604 energy(sigma->0) = -410.76146048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.2807955E+00 (-0.9817106E-03)
number of electron 674.0000016 magnetization 26.3590597
augmentation part 200.0639042 magnetization 21.0437308
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.841932 electrons x Angstroem
Tr[quadrupol] -14394.695571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020738 eV
added-field ion interaction 27.818960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59635E+00 rms(broyden)= 0.59635E+00
rms(prec ) = 0.62734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
5.1557 2.4068 2.0286 1.5033 1.5033 0.7211 0.7211 0.6725 0.6725 0.5784
0.4712 0.4712 0.3960 0.3960 0.1242 0.3312 0.2562 0.2562 0.2519 0.2014
0.1920 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.45040469
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399865.81286632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62433523
PAW double counting = 61963.07459601 -60340.83189247
entropy T*S EENTRO = -0.02678269
eigenvalues EBANDS = -2596.03553683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48845721 eV
energy without entropy = -410.46167452 energy(sigma->0) = -410.47952965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12491
total energy-change (2. order) : 0.6771202E+00 (-0.7002806E-02)
number of electron 674.0000016 magnetization 30.6050139
augmentation part 200.0903040 magnetization 24.0854885
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.943480 electrons x Angstroem
Tr[quadrupol] -14395.838617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026042 eV
added-field ion interaction 70.584303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60072E+00 rms(broyden)= 0.60072E+00
rms(prec ) = 0.63685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
5.1093 3.9963 2.4088 1.4838 1.4838 0.7257 0.7257 0.6788 0.6788 0.6156
0.6156 0.5827 0.3926 0.3926 0.1242 0.3393 0.2665 0.2665 0.2536 0.2389
0.1921 0.2022 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.21044386
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399852.74729823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28351026
PAW double counting = 61987.85500035 -60365.71715308
entropy T*S EENTRO = -0.03298886
eigenvalues EBANDS = -2651.73213651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81133704 eV
energy without entropy = -409.77834819 energy(sigma->0) = -409.80034076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14477
total energy-change (2. order) : 0.9413115E+00 (-0.1583100E-01)
number of electron 674.0000016 magnetization 35.4503656
augmentation part 200.1268848 magnetization 26.6233095
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.040771 electrons x Angstroem
Tr[quadrupol] -14393.352550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031690 eV
added-field ion interaction 56.125961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62959E+00 rms(broyden)= 0.62958E+00
rms(prec ) = 0.68155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
5.7483 5.2208 2.4444 1.4611 1.4611 0.7196 0.7196 0.7348 0.7348 0.6386
0.6386 0.6006 0.3910 0.3910 0.4165 0.1242 0.3101 0.2668 0.2555 0.2474
0.2028 0.1919 0.1874 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.74645331
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399832.75068653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46801568
PAW double counting = 62024.52187741 -60402.45377570
entropy T*S EENTRO = -0.01997229
eigenvalues EBANDS = -2657.45122263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87002558 eV
energy without entropy = -408.85005329 energy(sigma->0) = -408.86336815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14806
total energy-change (2. order) : 0.7379324E+00 (-0.1801023E-01)
number of electron 674.0000016 magnetization 28.1037895
augmentation part 200.1266417 magnetization 17.8412589
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.132246 electrons x Angstroem
Tr[quadrupol] -14391.334182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037505 eV
added-field ion interaction 47.546101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68242E+00 rms(broyden)= 0.68241E+00
rms(prec ) = 0.70266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
5.8928 2.3389 1.8887 1.8887 1.4506 1.4506 0.7180 0.7180 0.7907 0.7907
0.6586 0.5973 0.5973 0.3919 0.3919 0.3918 0.1242 0.3103 0.2600 0.2600
0.2470 0.2021 0.1919 0.1754 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.16077871
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399815.00570623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67228158
PAW double counting = 62040.00959732 -60417.80348249
entropy T*S EENTRO = -0.00184410
eigenvalues EBANDS = -2667.23300310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13209316 eV
energy without entropy = -408.13024905 energy(sigma->0) = -408.13147846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14716
total energy-change (2. order) :-0.2511204E+01 (-0.2794965E-01)
number of electron 674.0000016 magnetization 15.9941581
augmentation part 200.0627366 magnetization 8.1133441
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.968803 electrons x Angstroem
Tr[quadrupol] -14395.785031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027459 eV
added-field ion interaction 78.259912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54946E+00 rms(broyden)= 0.54945E+00
rms(prec ) = 0.57126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
9.1039 2.6734 2.6734 2.2665 1.4479 1.4479 0.9869 0.9869 0.7138 0.7138
0.5848 0.5848 0.6198 0.6198 0.3927 0.3927 0.1242 0.3479 0.3034 0.2601
0.2601 0.2461 0.2019 0.1920 0.1753 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.88463531
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399851.92486477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88275992
PAW double counting = 61996.92327101 -60374.61802484
entropy T*S EENTRO = -0.02647868
eigenvalues EBANDS = -2660.83388017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64329706 eV
energy without entropy = -410.61681838 energy(sigma->0) = -410.63447083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16723
total energy-change (2. order) :-0.2581849E+01 (-0.1052252E+00)
number of electron 674.0000016 magnetization 6.1164352
augmentation part 199.9481604 magnetization 3.3239959
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.602426 electrons x Angstroem
Tr[quadrupol] -14400.383937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010617 eV
added-field ion interaction 57.651038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60131E+00 rms(broyden)= 0.60127E+00
rms(prec ) = 0.61739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
12.0439 2.8416 2.8416 2.2303 1.4716 1.4716 1.0302 1.0302 0.7138 0.7138
0.5901 0.5901 0.6056 0.6056 0.3930 0.3930 0.1242 0.3526 0.3109 0.2642
0.2642 0.2491 0.2491 0.2019 0.1920 0.1753 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.29260355
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399921.20258340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55390603
PAW double counting = 61902.18570472 -60279.52591363
entropy T*S EENTRO = -0.00197130
eigenvalues EBANDS = -2571.59617756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22514642 eV
energy without entropy = -413.22317512 energy(sigma->0) = -413.22448932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15933
total energy-change (2. order) :-0.1130934E+01 (-0.4558310E-01)
number of electron 674.0000016 magnetization 2.8212031
augmentation part 199.9450693 magnetization 1.7548737
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.294372 electrons x Angstroem
Tr[quadrupol] -14403.098296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002535 eV
added-field ion interaction 28.170835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42466E+00 rms(broyden)= 0.42464E+00
rms(prec ) = 0.44431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
13.2516 2.7782 2.7782 2.2017 1.4864 1.4864 1.0262 1.0262 0.7136 0.7136
0.6001 0.6001 0.5917 0.5917 0.3932 0.3932 0.3574 0.1242 0.3110 0.2640
0.2640 0.2409 0.2363 0.2363 0.2019 0.1920 0.1753 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.82048213
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399967.35545622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48164457
PAW double counting = 61846.04846405 -60223.44100650
entropy T*S EENTRO = 0.01130903
eigenvalues EBANDS = -2495.99080313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35608092 eV
energy without entropy = -414.36738995 energy(sigma->0) = -414.35985060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13152
total energy-change (2. order) :-0.3426144E+00 (-0.7177207E-02)
number of electron 674.0000016 magnetization 2.6034028
augmentation part 199.9571532 magnetization 2.2142698
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.122725 electrons x Angstroem
Tr[quadrupol] -14403.817897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction 6.252054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39543E+00 rms(broyden)= 0.39543E+00
rms(prec ) = 0.40718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
13.2768 2.7326 2.7326 2.1818 1.5021 1.5021 1.0090 1.0090 0.7130 0.7130
0.5961 0.5961 0.5957 0.5957 0.3937 0.3937 0.3366 0.3366 0.3534 0.1242
0.3057 0.2611 0.2611 0.2447 0.2019 0.1920 0.1981 0.1752 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.90379558
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399984.54422602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12192581
PAW double counting = 61841.83104457 -60219.40743878
entropy T*S EENTRO = 0.00894443
eigenvalues EBANDS = -2456.68202613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69869537 eV
energy without entropy = -414.70763981 energy(sigma->0) = -414.70167685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.5697137E-02 (-0.8305309E-03)
number of electron 674.0000016 magnetization 4.8407757
augmentation part 199.9563475 magnetization 4.5660925
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.075200 electrons x Angstroem
Tr[quadrupol] -14404.153257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 2.260383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38045E+00 rms(broyden)= 0.38045E+00
rms(prec ) = 0.39971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
13.4641 2.8826 2.8826 1.9638 1.6511 1.6511 1.0137 1.0137 0.9202 0.9202
0.7157 0.7157 0.6020 0.6020 0.5634 0.5634 0.3928 0.3928 0.1242 0.3346
0.3317 0.2925 0.2601 0.2601 0.2464 0.2019 0.1920 0.1832 0.1753 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91240026
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399989.92222676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10868803
PAW double counting = 61857.18488642 -60234.91048174
entropy T*S EENTRO = 0.00799282
eigenvalues EBANDS = -2447.15493670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70439251 eV
energy without entropy = -414.71238532 energy(sigma->0) = -414.70705678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14231
total energy-change (2. order) :-0.6887873E+00 (-0.7234760E-02)
number of electron 674.0000016 magnetization 4.7532940
augmentation part 199.9670090 magnetization 4.1286291
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.066423 electrons x Angstroem
Tr[quadrupol] -14404.379249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 1.203833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35571E+00 rms(broyden)= 0.35570E+00
rms(prec ) = 0.42962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
15.6185 2.8584 2.8584 1.8883 1.8883 1.6174 1.1290 1.1290 0.9321 0.9321
0.7143 0.7143 0.5976 0.5976 0.4969 0.4969 0.4877 0.3922 0.3922 0.3882
0.1242 0.3018 0.2825 0.2599 0.2599 0.2460 0.2019 0.1920 0.1831 0.1753
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85588664
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399991.39637116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30710008
PAW double counting = 61938.93849858 -60317.36580281
entropy T*S EENTRO = 0.00590731
eigenvalues EBANDS = -2443.80768366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39317986 eV
energy without entropy = -415.39908716 energy(sigma->0) = -415.39514896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13653
total energy-change (2. order) :-0.2853018E+00 (-0.5679582E-02)
number of electron 674.0000016 magnetization 2.0050674
augmentation part 200.0034174 magnetization 1.3741824
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.033367 electrons x Angstroem
Tr[quadrupol] -14404.969553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.799375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28815E+00 rms(broyden)= 0.28815E+00
rms(prec ) = 0.34484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
18.6390 2.6266 2.6266 2.0703 2.0703 1.5981 1.2004 1.2004 0.9033 0.9033
0.7130 0.7130 0.6987 0.6987 0.6426 0.5044 0.5044 0.3923 0.3923 0.3842
0.1242 0.3370 0.3038 0.2622 0.2622 0.2566 0.2463 0.2019 0.1920 0.1831
0.1753 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45152434
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399990.13922920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79582794
PAW double counting = 61977.29335535 -60356.29377031
entropy T*S EENTRO = 0.00288431
eigenvalues EBANDS = -2444.85835928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67848168 eV
energy without entropy = -415.68136599 energy(sigma->0) = -415.67944312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12942
total energy-change (2. order) :-0.1324523E+00 (-0.4269847E-02)
number of electron 674.0000016 magnetization 1.3549789
augmentation part 200.0354707 magnetization 1.2266333
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.117352 electrons x Angstroem
Tr[quadrupol] -14405.782885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -3.877516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18805E+00 rms(broyden)= 0.18804E+00
rms(prec ) = 0.20224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
20.3411 2.5624 2.5624 2.1826 2.1826 1.6509 1.3032 1.3032 0.9086 0.9086
0.7142 0.7142 0.7048 0.7048 0.6142 0.5063 0.5063 0.4558 0.3925 0.3925
0.1242 0.3670 0.3373 0.2988 0.2595 0.2595 0.2475 0.2428 0.2019 0.1920
0.1832 0.1753 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77426312
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399991.63385884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47108248
PAW double counting = 61959.95190444 -60339.14125177
entropy T*S EENTRO = 0.00503644
eigenvalues EBANDS = -2437.30739503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81093398 eV
energy without entropy = -415.81597043 energy(sigma->0) = -415.81261280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.2431092E+00 (-0.1020701E-02)
number of electron 674.0000016 magnetization 1.4474435
augmentation part 200.0447284 magnetization 1.4313413
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.139450 electrons x Angstroem
Tr[quadrupol] -14405.991178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction -2.943414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16777E+00 rms(broyden)= 0.16777E+00
rms(prec ) = 0.18069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
20.8126 2.5488 2.5488 2.2321 2.2321 1.6453 1.3509 1.3509 0.9064 0.9064
0.7148 0.7148 0.7138 0.7138 0.5242 0.5242 0.5464 0.4598 0.4598 0.3925
0.3925 0.3588 0.1242 0.3000 0.2615 0.2591 0.2591 0.2453 0.2019 0.1920
0.2137 0.1832 0.1753 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70819996
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399989.61780164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16123495
PAW double counting = 61959.30352364 -60338.54314693
entropy T*S EENTRO = 0.00453498
eigenvalues EBANDS = -2440.13987331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05404321 eV
energy without entropy = -416.05857818 energy(sigma->0) = -416.05555487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1068985E+00 (-0.3883601E-03)
number of electron 674.0000016 magnetization 1.4950921
augmentation part 200.0479188 magnetization 1.4513187
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.123777 electrons x Angstroem
Tr[quadrupol] -14405.911807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -1.873985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14554E+00 rms(broyden)= 0.14554E+00
rms(prec ) = 0.15689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
21.3207 2.5047 2.5047 2.3244 2.3244 1.5918 1.4289 1.4289 0.8691 0.8691
0.7153 0.7153 0.8110 0.8110 0.6354 0.6354 0.5847 0.5007 0.5007 0.3922
0.3922 0.3654 0.1242 0.3106 0.3005 0.2601 0.2601 0.2453 0.2453 0.2019
0.1920 0.1831 0.1753 0.1662 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77774961
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399985.89952405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01816344
PAW double counting = 61964.97010740 -60344.25053329
entropy T*S EENTRO = 0.00454953
eigenvalues EBANDS = -2444.85073951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16094170 eV
energy without entropy = -416.16549123 energy(sigma->0) = -416.16245821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.1676599E+00 (-0.6465021E-03)
number of electron 674.0000016 magnetization 1.1317125
augmentation part 200.0638658 magnetization 1.0722474
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.083282 electrons x Angstroem
Tr[quadrupol] -14405.582560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -3.745702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13685E+00 rms(broyden)= 0.13685E+00
rms(prec ) = 0.15641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
21.7813 2.4712 2.4712 2.4785 2.4785 1.6263 1.3856 1.3856 0.9924 0.9924
0.8551 0.8551 0.7136 0.7136 0.6540 0.6540 0.6152 0.4974 0.4974 0.3923
0.3923 0.3760 0.1242 0.3305 0.3110 0.2976 0.2599 0.2599 0.2472 0.2428
0.2019 0.1920 0.1832 0.1753 0.1657 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90627774
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399975.86327210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77343826
PAW double counting = 61973.19849303 -60352.58277660
entropy T*S EENTRO = 0.00384173
eigenvalues EBANDS = -2452.83388881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32860158 eV
energy without entropy = -416.33244331 energy(sigma->0) = -416.32988216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.9052300E-01 (-0.7032725E-03)
number of electron 674.0000016 magnetization 1.4270253
augmentation part 200.0862663 magnetization 1.4284435
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.060253 electrons x Angstroem
Tr[quadrupol] -14405.222090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -3.429070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11459E+00 rms(broyden)= 0.11459E+00
rms(prec ) = 0.13317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
21.7309 2.4740 2.4740 2.5854 2.5854 1.7832 1.4506 1.4506 1.0517 1.0517
0.8954 0.8954 0.7132 0.7132 0.6599 0.6599 0.6079 0.5020 0.5020 0.5275
0.3924 0.3924 0.1242 0.3596 0.3389 0.3009 0.2854 0.2601 0.2601 0.2463
0.2409 0.2019 0.1920 0.1832 0.1753 0.1657 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22300591
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399961.59519311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57668064
PAW double counting = 61976.42000492 -60355.90262634
entropy T*S EENTRO = 0.00351096
eigenvalues EBANDS = -2467.21379272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41912458 eV
energy without entropy = -416.42263554 energy(sigma->0) = -416.42029490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.1363004E+00 (-0.6539405E-03)
number of electron 674.0000016 magnetization 1.9788087
augmentation part 200.1038659 magnetization 1.8980508
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.019929 electrons x Angstroem
Tr[quadrupol] -14404.481174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.193620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87968E-01 rms(broyden)= 0.87967E-01
rms(prec ) = 0.99372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
21.6061 2.7452 2.7452 2.4636 2.4636 2.0908 1.5601 1.5601 1.0717 1.0717
0.9089 0.9089 0.7136 0.7136 0.6660 0.6660 0.6082 0.6082 0.5296 0.5296
0.3924 0.3924 0.4175 0.3610 0.1242 0.3064 0.3004 0.2742 0.2601 0.2601
0.2463 0.2406 0.2019 0.1920 0.1832 0.1753 0.1657 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45855036
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399941.18124484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35051343
PAW double counting = 61982.72606075 -60362.26562431
entropy T*S EENTRO = 0.00324045
eigenvalues EBANDS = -2489.71620594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55542495 eV
energy without entropy = -416.55866540 energy(sigma->0) = -416.55650510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12485
total energy-change (2. order) :-0.2129653E+00 (-0.1451092E-02)
number of electron 674.0000016 magnetization 1.4651432
augmentation part 200.1312214 magnetization 1.2219778
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.070036 electrons x Angstroem
Tr[quadrupol] -14403.017454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 3.985794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70131E-01 rms(broyden)= 0.70128E-01
rms(prec ) = 0.73702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
21.9661 2.9717 2.9717 2.4740 2.4740 1.9566 1.6496 1.6496 1.1181 1.1181
0.8675 0.8675 0.7137 0.7137 0.7743 0.7743 0.6508 0.6508 0.5702 0.5026
0.5026 0.3923 0.3923 0.1242 0.3717 0.3333 0.3191 0.2988 0.2698 0.2601
0.2601 0.2464 0.2403 0.2019 0.1920 0.1832 0.1753 0.1657 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63783241
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399903.51717851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01073885
PAW double counting = 61991.68207207 -60371.27103208
entropy T*S EENTRO = 0.00284140
eigenvalues EBANDS = -2532.38294961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76839029 eV
energy without entropy = -416.77123169 energy(sigma->0) = -416.76933743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.1089235E+00 (-0.4572033E-03)
number of electron 674.0000016 magnetization 0.8001409
augmentation part 200.1472519 magnetization 0.6289893
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.117344 electrons x Angstroem
Tr[quadrupol] -14402.333050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 5.977943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57319E-01 rms(broyden)= 0.57318E-01
rms(prec ) = 0.66813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.2848 3.7725 2.8614 2.4882 2.4882 1.9534 1.9534 1.4688 1.2500 1.2500
0.8684 0.8684 0.7137 0.7137 0.8185 0.8185 0.6479 0.6479 0.5386 0.5046
0.5046 0.4683 0.3924 0.3924 0.1242 0.3546 0.3365 0.3011 0.3011 0.2601
0.2601 0.2626 0.2463 0.2402 0.2019 0.1920 0.1832 0.1753 0.1657 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62972291
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399885.34683491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85121419
PAW double counting = 61990.37387703 -60369.96823027
entropy T*S EENTRO = 0.00281003
eigenvalues EBANDS = -2552.48915791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87731377 eV
energy without entropy = -416.88012379 energy(sigma->0) = -416.87825044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.5648294E-01 (-0.6606805E-03)
number of electron 674.0000016 magnetization 0.8851401
augmentation part 200.1664267 magnetization 0.8120827
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.173017 electrons x Angstroem
Tr[quadrupol] -14401.392452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000876 eV
added-field ion interaction 7.781679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44392E-01 rms(broyden)= 0.44390E-01
rms(prec ) = 0.55370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
22.2734 5.1449 2.4868 2.4868 2.6548 2.2524 2.2524 1.3214 1.3214 1.2537
0.8705 0.8705 0.7137 0.7137 0.8050 0.8050 0.6676 0.6676 0.6398 0.6398
0.5066 0.5066 0.3924 0.3924 0.3815 0.1242 0.3514 0.3180 0.2989 0.2782
0.2599 0.2599 0.2510 0.2462 0.2399 0.2019 0.1920 0.1832 0.1753 0.1657
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.43298594
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399862.86025296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73929183
PAW double counting = 61991.92428585 -60371.55411162
entropy T*S EENTRO = 0.00289017
eigenvalues EBANDS = -2576.68817108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93379670 eV
energy without entropy = -416.93668687 energy(sigma->0) = -416.93476009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) :-0.5349676E-01 (-0.1311961E-02)
number of electron 674.0000016 magnetization 0.4417065
augmentation part 200.1869503 magnetization 0.3093385
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.263779 electrons x Angstroem
Tr[quadrupol] -14399.573146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002036 eV
added-field ion interaction 9.502775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42654E-01 rms(broyden)= 0.42650E-01
rms(prec ) = 0.46092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
22.7631 6.3146 2.4960 2.4960 2.5467 2.4782 2.4782 1.3942 1.3942 1.0714
1.0714 0.8731 0.8731 0.7137 0.7137 0.7475 0.7352 0.7352 0.6531 0.6531
0.5319 0.5016 0.5016 0.3924 0.3924 0.3586 0.3586 0.1242 0.3108 0.2999
0.2745 0.2601 0.2601 0.2463 0.2448 0.2396 0.2019 0.1920 0.1832 0.1753
0.1657 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.15292205
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399825.53447803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60581401
PAW double counting = 62004.56457771 -60384.28290957
entropy T*S EENTRO = 0.00244026
eigenvalues EBANDS = -2615.56494508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98729347 eV
energy without entropy = -416.98973373 energy(sigma->0) = -416.98810689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) :-0.2060286E-01 (-0.6096472E-03)
number of electron 674.0000016 magnetization -0.1149542
augmentation part 200.1911346 magnetization -0.1723053
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.300353 electrons x Angstroem
Tr[quadrupol] -14398.562555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002639 eV
added-field ion interaction 7.235777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37973E-01 rms(broyden)= 0.37972E-01
rms(prec ) = 0.42385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
23.1961 6.9403 2.4967 2.4967 2.5746 2.5746 2.5011 1.4213 1.4213 1.2005
1.2005 0.8759 0.8759 0.7137 0.7137 0.7548 0.7548 0.7193 0.6437 0.6437
0.6033 0.5095 0.5095 0.3924 0.3924 0.3903 0.1242 0.3594 0.3456 0.3142
0.2996 0.2737 0.2601 0.2601 0.2467 0.2447 0.2396 0.2019 0.1920 0.1832
0.1753 0.1673 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88532004
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399807.70316170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56205851
PAW double counting = 62007.73232048 -60387.46398605
entropy T*S EENTRO = 0.00235769
eigenvalues EBANDS = -2631.09209047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00789633 eV
energy without entropy = -417.01025402 energy(sigma->0) = -417.00868223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.5794802E-01 (-0.3505783E-03)
number of electron 674.0000016 magnetization -0.1359643
augmentation part 200.1876815 magnetization -0.0799930
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.297896 electrons x Angstroem
Tr[quadrupol] -14398.983509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002596 eV
added-field ion interaction 20.508820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29959E-01 rms(broyden)= 0.29958E-01
rms(prec ) = 0.31738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
23.1243 7.8264 2.4931 2.4931 2.6283 2.6283 2.1369 1.5817 1.5817 1.3652
1.3652 0.8812 0.8812 0.7137 0.7137 0.8629 0.8629 0.6547 0.6547 0.6266
0.6266 0.6203 0.5078 0.5078 0.3924 0.3924 0.1242 0.3618 0.3618 0.3257
0.3060 0.2986 0.2728 0.2601 0.2601 0.2464 0.2440 0.2397 0.2019 0.1920
0.1832 0.1753 0.1673 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15840628
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399803.27058504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50521866
PAW double counting = 62006.79129966 -60386.51077593
entropy T*S EENTRO = 0.00235017
eigenvalues EBANDS = -2648.81104332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06584435 eV
energy without entropy = -417.06819452 energy(sigma->0) = -417.06662774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.7709744E-01 (-0.2683063E-03)
number of electron 674.0000016 magnetization -0.0640033
augmentation part 200.1813920 magnetization -0.0033224
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.301423 electrons x Angstroem
Tr[quadrupol] -14398.421032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002658 eV
added-field ion interaction 13.556905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23155E-01 rms(broyden)= 0.23155E-01
rms(prec ) = 0.24952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
22.9768 7.1014 2.3336 2.3336 2.6389 2.1196 1.9436 1.9436 1.1730 1.1730
0.8338 0.8338 0.7163 0.7163 0.7476 0.6839 0.5806 0.5806 0.5896 0.5896
0.4678 0.4678 0.1443 0.3636 0.3636 0.1684 0.1657 0.1747 0.1825 0.1951
0.2046 0.3155 0.3046 0.2978 0.2628 0.2628 0.2723 0.2468 0.2400 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.20642973
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399799.92660341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42840174
PAW double counting = 62008.66392970 -60388.37811411
entropy T*S EENTRO = 0.00224182
eigenvalues EBANDS = -2645.20851242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14294179 eV
energy without entropy = -417.14518361 energy(sigma->0) = -417.14368906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.2233140E-01 (-0.1989907E-03)
number of electron 674.0000016 magnetization 0.0522563
augmentation part 200.1672399 magnetization 0.1001501
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.273240 electrons x Angstroem
Tr[quadrupol] -14399.022817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002184 eV
added-field ion interaction 22.072342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16576E-01 rms(broyden)= 0.16574E-01
rms(prec ) = 0.19798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
22.7093 8.0787 2.3463 2.3463 2.7801 2.1437 2.1437 1.5253 1.2653 1.2653
1.0501 0.8182 0.8182 0.7559 0.7559 0.7141 0.5752 0.5752 0.5866 0.5533
0.5533 0.4966 0.3800 0.3689 0.1459 0.3474 0.1685 0.1657 0.1746 0.1827
0.1951 0.2046 0.3085 0.3021 0.2912 0.2625 0.2625 0.2719 0.2468 0.2399
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.72234016
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399806.43156784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44340651
PAW double counting = 62001.43131229 -60381.05874174
entropy T*S EENTRO = 0.00242040
eigenvalues EBANDS = -2647.34372814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16527319 eV
energy without entropy = -417.16769359 energy(sigma->0) = -417.16607999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) :-0.3021756E-01 (-0.9753587E-04)
number of electron 674.0000016 magnetization 0.0513057
augmentation part 200.1616995 magnetization 0.0654858
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.263112 electrons x Angstroem
Tr[quadrupol] -14399.124780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002025 eV
added-field ion interaction 25.179370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20037E-01 rms(broyden)= 0.20036E-01
rms(prec ) = 0.27950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
22.7153 8.8608 2.3421 2.3421 2.7890 2.2313 2.2313 1.5563 1.5563 1.1434
1.1434 0.8254 0.8254 0.7480 0.7480 0.7204 0.6224 0.5837 0.5837 0.5562
0.5562 0.4806 0.4806 0.3645 0.3645 0.1464 0.3195 0.3195 0.1685 0.1657
0.1746 0.1826 0.1952 0.2046 0.2987 0.2904 0.2635 0.2635 0.2720 0.2468
0.2400 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.82952731
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399806.29453848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41940966
PAW double counting = 62001.26335216 -60380.87617176
entropy T*S EENTRO = 0.00235979
eigenvalues EBANDS = -2650.60871461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19549075 eV
energy without entropy = -417.19785054 energy(sigma->0) = -417.19627735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.3248949E-01 (-0.4911369E-04)
number of electron 674.0000016 magnetization -0.0059672
augmentation part 200.1601191 magnetization 0.0005178
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.254794 electrons x Angstroem
Tr[quadrupol] -14399.205420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001899 eV
added-field ion interaction 26.663944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18468E-01 rms(broyden)= 0.18468E-01
rms(prec ) = 0.26214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
22.8819 9.7524 2.3412 2.3412 2.7692 2.3423 2.3423 1.6853 1.6853 1.1809
1.1809 0.8329 0.8329 0.7333 0.7333 0.7498 0.7040 0.5823 0.5823 0.5727
0.5727 0.5412 0.5145 0.3788 0.3717 0.1467 0.3422 0.3269 0.1686 0.1657
0.1746 0.1825 0.1952 0.2044 0.2996 0.2996 0.2663 0.2663 0.2721 0.2576
0.2467 0.2399 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.31422739
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399806.42020542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38703966
PAW double counting = 62000.48928661 -60380.09837581
entropy T*S EENTRO = 0.00233761
eigenvalues EBANDS = -2651.97157544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22798024 eV
energy without entropy = -417.23031785 energy(sigma->0) = -417.22875944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.5345088E-01 (-0.6046846E-04)
number of electron 674.0000016 magnetization -0.0214214
augmentation part 200.1617336 magnetization -0.0101386
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.251751 electrons x Angstroem
Tr[quadrupol] -14398.748009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001854 eV
added-field ion interaction 17.331892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78628E-02 rms(broyden)= 0.78619E-02
rms(prec ) = 0.98314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
22.9382 10.5965 2.3331 2.3331 2.7660 2.4982 2.4982 1.7750 1.7750 1.1872
1.1872 1.0971 0.8452 0.8452 0.7262 0.7262 0.7609 0.6017 0.6017 0.5958
0.5547 0.5547 0.5085 0.5085 0.3766 0.3698 0.3442 0.1505 0.3180 0.1658
0.1691 0.1744 0.1825 0.1952 0.2048 0.3014 0.2958 0.2721 0.2625 0.2625
0.2401 0.2436 0.2473 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.98222070
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399806.47230625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32824415
PAW double counting = 61998.82883420 -60378.44097667
entropy T*S EENTRO = 0.00244502
eigenvalues EBANDS = -2642.57917744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28143112 eV
energy without entropy = -417.28387614 energy(sigma->0) = -417.28224613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10758
total energy-change (2. order) :-0.2662238E-01 (-0.2979667E-04)
number of electron 674.0000016 magnetization 0.0072546
augmentation part 200.1621689 magnetization 0.0189515
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.238679 electrons x Angstroem
Tr[quadrupol] -14398.563258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001667 eV
added-field ion interaction 12.159202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88839E-02 rms(broyden)= 0.88836E-02
rms(prec ) = 0.11997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
16.5203 8.4065 2.3824 2.3824 2.6194 2.2256 2.2256 1.9038 1.2139 0.9664
0.9664 0.7911 0.7911 0.7565 0.7565 0.6671 0.6671 0.6157 0.5160 0.5160
0.4671 0.0932 0.4013 0.3746 0.3634 0.3407 0.1670 0.1657 0.1748 0.1835
0.3183 0.2014 0.2142 0.2990 0.2950 0.2727 0.2520 0.2479 0.2395 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80971766
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399807.67522334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30231232
PAW double counting = 61997.95198083 -60377.56939202
entropy T*S EENTRO = 0.00246831
eigenvalues EBANDS = -2636.19920243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30805351 eV
energy without entropy = -417.31052181 energy(sigma->0) = -417.30887627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) :-0.2073031E-02 (-0.1015564E-04)
number of electron 674.0000016 magnetization -0.0037085
augmentation part 200.1621267 magnetization 0.0021846
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.230141 electrons x Angstroem
Tr[quadrupol] -14398.520403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction 9.664243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89089E-02 rms(broyden)= 0.89088E-02
rms(prec ) = 0.12836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
16.6369 8.7089 2.3680 2.3680 2.4947 2.3752 2.3752 2.0957 1.3909 0.9619
0.9619 0.7932 0.7932 0.7581 0.7581 0.7215 0.7215 0.6523 0.6002 0.5146
0.5146 0.4603 0.0934 0.3895 0.3636 0.3482 0.1656 0.1670 0.1748 0.1835
0.2010 0.2114 0.3215 0.3161 0.2995 0.2922 0.2725 0.2519 0.2396 0.2472
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.31487623
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399809.41137499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30726396
PAW double counting = 61998.23604628 -60377.85926673
entropy T*S EENTRO = 0.00249053
eigenvalues EBANDS = -2631.96944698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31012654 eV
energy without entropy = -417.31261706 energy(sigma->0) = -417.31095671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8931
total energy-change (2. order) :-0.5075392E-02 (-0.7385144E-05)
number of electron 674.0000016 magnetization -0.0053803
augmentation part 200.1615765 magnetization 0.0000269
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.223859 electrons x Angstroem
Tr[quadrupol] -14398.542275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction 8.732523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60385E-02 rms(broyden)= 0.60383E-02
rms(prec ) = 0.87400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
16.9050 8.9575 2.3673 2.3673 2.8115 2.8115 2.1686 2.1686 1.4716 0.7979
0.7979 0.9589 0.9589 0.8159 0.8159 0.7554 0.7554 0.6517 0.6517 0.5152
0.5152 0.0904 0.4491 0.4491 0.3859 0.3643 0.3431 0.1656 0.1670 0.1749
0.1833 0.2010 0.2108 0.3185 0.3005 0.2981 0.2834 0.2728 0.2524 0.2396
0.2456 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.38323926
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399810.72597367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30570052
PAW double counting = 61998.22977662 -60377.85487111
entropy T*S EENTRO = 0.00244338
eigenvalues EBANDS = -2629.72480210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31520193 eV
energy without entropy = -417.31764531 energy(sigma->0) = -417.31601639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8592
total energy-change (2. order) :-0.2258826E-02 (-0.5510783E-05)
number of electron 674.0000016 magnetization -0.0088235
augmentation part 200.1614905 magnetization -0.0042708
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.217650 electrons x Angstroem
Tr[quadrupol] -14398.592600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction 7.840928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21129E-02 rms(broyden)= 0.21122E-02
rms(prec ) = 0.23413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
16.8967 9.3058 2.4540 2.4540 2.8854 2.8854 2.1964 2.1964 1.5040 0.8327
0.8327 0.9655 0.9655 0.8909 0.8909 0.7942 0.7942 0.6871 0.6871 0.0568
0.5139 0.5139 0.5323 0.4678 0.4011 0.3610 0.3610 0.1670 0.1657 0.1749
0.1832 0.3401 0.2011 0.2116 0.3177 0.3010 0.2952 0.2752 0.2719 0.2524
0.2396 0.2457 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49172455
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399812.47434057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30670846
PAW double counting = 61998.29587697 -60377.92447393
entropy T*S EENTRO = 0.00248144
eigenvalues EBANDS = -2627.08472283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31746076 eV
energy without entropy = -417.31994219 energy(sigma->0) = -417.31828790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7923
total energy-change (2. order) :-0.1403536E-02 (-0.3525351E-05)
number of electron 674.0000016 magnetization 0.0107376
augmentation part 200.1617922 magnetization 0.0148820
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.214545 electrons x Angstroem
Tr[quadrupol] -14398.631672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction 7.729099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23288E-02 rms(broyden)= 0.23285E-02
rms(prec ) = 0.27826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
17.2857 10.0263 2.9446 2.9446 2.3707 2.3707 2.2118 2.2118 1.5148 0.8438
0.8438 1.0243 1.0243 0.9911 0.9911 0.8519 0.8519 0.6962 0.6962 0.0465
0.5221 0.5221 0.5166 0.5166 0.4505 0.3864 0.3556 0.3556 0.1670 0.1657
0.1748 0.1832 0.2006 0.2080 0.3334 0.3187 0.2975 0.2969 0.2523 0.2396
0.2435 0.2457 0.2713 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.37993431
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399813.28210353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30658269
PAW double counting = 61997.98775540 -60377.61603062
entropy T*S EENTRO = 0.00246553
eigenvalues EBANDS = -2626.16675325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31886429 eV
energy without entropy = -417.32132982 energy(sigma->0) = -417.31968614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7530
total energy-change (2. order) :-0.9730049E-03 (-0.2624295E-05)
number of electron 674.0000016 magnetization 0.0246871
augmentation part 200.1616382 magnetization 0.0240889
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.212144 electrons x Angstroem
Tr[quadrupol] -14398.618854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction 7.009620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13352E-02 rms(broyden)= 0.13349E-02
rms(prec ) = 0.15533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
14.1348 8.6980 3.0876 2.6446 2.0482 2.0482 2.0694 1.8254 1.7317 1.3044
0.8071 0.8071 0.9310 0.9310 0.7798 0.6503 0.6055 0.6055 0.5599 0.4942
0.4942 0.0561 0.4073 0.3825 0.3658 0.1655 0.1670 0.1748 0.1829 0.3447
0.3123 0.3123 0.2367 0.2482 0.2399 0.2424 0.2945 0.2830 0.2673 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66048534
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399813.78941361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30668049
PAW double counting = 61997.82358583 -60377.44992451
entropy T*S EENTRO = 0.00247557
eigenvalues EBANDS = -2624.94301156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31983730 eV
energy without entropy = -417.32231286 energy(sigma->0) = -417.32066249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7184
total energy-change (2. order) :-0.7837254E-03 (-0.1818640E-05)
number of electron 674.0000016 magnetization 0.0177265
augmentation part 200.1615398 magnetization 0.0133961
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.210629 electrons x Angstroem
Tr[quadrupol] -14398.628512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001298 eV
added-field ion interaction 6.959560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12615E-02 rms(broyden)= 0.12612E-02
rms(prec ) = 0.13201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
14.2614 8.6869 3.2735 2.0974 2.0974 2.5542 2.0897 2.0897 1.7313 1.3016
0.7929 0.7929 0.9490 0.9490 0.7696 0.6520 0.6520 0.6464 0.0597 0.5745
0.4900 0.4900 0.4671 0.3984 0.1655 0.1670 0.1748 0.1829 0.3761 0.3646
0.3417 0.3148 0.2367 0.2400 0.2423 0.2482 0.2844 0.2939 0.2993 0.2654
0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.61044456
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399814.07026012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30686084
PAW double counting = 61997.77804021 -60377.40262598
entropy T*S EENTRO = 0.00247347
eigenvalues EBANDS = -2624.61483917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32062102 eV
energy without entropy = -417.32309449 energy(sigma->0) = -417.32144551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5982
total energy-change (2. order) :-0.3676045E-03 (-0.6030193E-06)
number of electron 674.0000016 magnetization 0.0027797
augmentation part 200.1616519 magnetization -0.0002994
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.209466 electrons x Angstroem
Tr[quadrupol] -14398.954474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction 13.170848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11161E-02 rms(broyden)= 0.11158E-02
rms(prec ) = 0.13064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
14.7574 8.6197 3.5462 2.1459 2.1459 2.4841 2.2672 2.2672 1.7284 1.2729
1.0918 0.7893 0.7893 0.9284 0.8597 0.7618 0.6725 0.6225 0.6225 0.0596
0.5632 0.4953 0.4953 0.4072 0.3753 0.3753 0.1655 0.1670 0.1748 0.1829
0.3426 0.3168 0.3093 0.2951 0.2880 0.2315 0.2399 0.2421 0.2476 0.2725
0.2654 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.82174705
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399814.26244015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30681312
PAW double counting = 61997.71540262 -60377.33986236
entropy T*S EENTRO = 0.00246475
eigenvalues EBANDS = -2630.63439882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32098863 eV
energy without entropy = -417.32345338 energy(sigma->0) = -417.32181021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6390
total energy-change (2. order) :-0.3853941E-03 (-0.5320526E-06)
number of electron 674.0000016 magnetization -0.0036131
augmentation part 200.1617880 magnetization -0.0039478
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.208091 electrons x Angstroem
Tr[quadrupol] -14399.123498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001267 eV
added-field ion interaction 16.188742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10183E-02 rms(broyden)= 0.10180E-02
rms(prec ) = 0.14061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
15.1086 8.6317 3.8893 2.1084 2.1084 2.4349 2.3225 2.3225 1.7310 1.3531
1.3531 0.7897 0.7897 0.9440 0.9440 0.7582 0.6229 0.6229 0.6622 0.6199
0.4912 0.4912 0.0613 0.4382 0.4096 0.3742 0.3742 0.1748 0.1655 0.1670
0.1829 0.3356 0.3210 0.2215 0.2988 0.2958 0.2887 0.2724 0.2654 0.2526
0.2477 0.2397 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.83965766
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399814.50831933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30710694
PAW double counting = 61997.67178014 -60377.29617547
entropy T*S EENTRO = 0.00247665
eigenvalues EBANDS = -2633.40718579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32137402 eV
energy without entropy = -417.32385067 energy(sigma->0) = -417.32219957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.2889883E-03 (-0.3296504E-06)
number of electron 674.0000016 magnetization -0.0009179
augmentation part 200.1618077 magnetization 0.0001565
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.207116 electrons x Angstroem
Tr[quadrupol] -14399.194651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001255 eV
added-field ion interaction 17.348823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68122E-03 rms(broyden)= 0.68077E-03
rms(prec ) = 0.94002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
15.1444 8.6972 3.9804 2.1287 2.1287 2.4658 2.4658 2.3443 1.7270 1.4676
1.4676 0.7883 0.7883 0.9614 0.9614 0.7363 0.7363 0.6294 0.6294 0.6548
0.4932 0.4932 0.0612 0.5167 0.4082 0.3920 0.3736 0.1655 0.1670 0.1748
0.1830 0.3537 0.3351 0.2155 0.3167 0.2972 0.2972 0.2879 0.2724 0.2652
0.2515 0.2471 0.2397 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.99975082
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399814.72087587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30726443
PAW double counting = 61997.70749082 -60377.33244085
entropy T*S EENTRO = 0.00247397
eigenvalues EBANDS = -2634.35461150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32166301 eV
energy without entropy = -417.32413698 energy(sigma->0) = -417.32248766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4082
total energy-change (2. order) :-0.1615067E-03 (-0.1993586E-06)
number of electron 674.0000016 magnetization 0.0018166
augmentation part 200.1617639 magnetization 0.0022771
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.206764 electrons x Angstroem
Tr[quadrupol] -14399.167799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction 16.702433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23837E-03 rms(broyden)= 0.23709E-03
rms(prec ) = 0.31894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
9.9349 3.9327 3.9327 1.9569 1.9569 2.4735 2.1725 1.6831 1.5996 1.1827
0.7484 0.7484 1.0223 0.9758 0.9758 0.8004 0.7660 0.0482 0.5952 0.5952
0.5990 0.4712 0.4219 0.1814 0.1654 0.1669 0.3932 0.3557 0.3557 0.3359
0.2290 0.2290 0.2403 0.2481 0.2469 0.3186 0.2667 0.2728 0.2980 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.35336425
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399814.85285281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30742737
PAW double counting = 61997.77171678 -60377.39697899
entropy T*S EENTRO = 0.00247423
eigenvalues EBANDS = -2633.57626052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32182452 eV
energy without entropy = -417.32429874 energy(sigma->0) = -417.32264926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3421
total energy-change (2. order) :-0.5471524E-04 (-0.9437464E-07)
number of electron 674.0000016 magnetization 0.0017246
augmentation part 200.1617374 magnetization 0.0014865
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.206627 electrons x Angstroem
Tr[quadrupol] -14399.139416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001249 eV
added-field ion interaction 16.074809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17282E-03 rms(broyden)= 0.17110E-03
rms(prec ) = 0.19887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
9.9757 4.2547 3.7381 2.7265 1.9301 1.9301 2.1921 1.7249 1.6674 1.1739
1.1739 1.0337 0.9759 0.9759 0.7248 0.7248 0.7305 0.6637 0.6637 0.0450
0.5841 0.5841 0.4212 0.4212 0.1655 0.1669 0.1814 0.3639 0.3639 0.3363
0.2287 0.2287 0.2404 0.2476 0.2474 0.2664 0.2728 0.2972 0.3184 0.3082
0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.72574262
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399814.94156766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30766825
PAW double counting = 61997.77392633 -60377.39909468
entropy T*S EENTRO = 0.00247711
eigenvalues EBANDS = -2632.86031637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32187923 eV
energy without entropy = -417.32435634 energy(sigma->0) = -417.32270493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.6045266E-04 (-0.8087574E-07)
number of electron 674.0000016 magnetization 0.0006762
augmentation part 200.1617138 magnetization 0.0004575
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.206405 electrons x Angstroem
Tr[quadrupol] -14399.110676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 15.441688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17437E-03 rms(broyden)= 0.17268E-03
rms(prec ) = 0.20144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
10.0018 4.3735 3.6755 2.8470 1.9470 1.9470 2.2433 2.0048 1.6810 1.2388
1.2388 1.0478 0.9778 0.9778 0.7463 0.7463 0.7265 0.7265 0.0447 0.6161
0.6161 0.5663 0.5068 0.4229 0.1814 0.1655 0.1669 0.3878 0.3638 0.3519
0.3341 0.2181 0.3189 0.2281 0.3055 0.2973 0.2401 0.2478 0.2478 0.2591
0.2693 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.09262391
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399815.03066099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30782754
PAW double counting = 61997.73896534 -60377.36410702
entropy T*S EENTRO = 0.00247249
eigenvalues EBANDS = -2632.13834612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32193968 eV
energy without entropy = -417.32441217 energy(sigma->0) = -417.32276385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2950
total energy-change (2. order) :-0.2804911E-04 (-0.3894471E-07)
number of electron 674.0000016 magnetization 0.0000578
augmentation part 200.1617144 magnetization 0.0000596
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.206235 electrons x Angstroem
Tr[quadrupol] -14399.111962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 15.429040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14521E-03 rms(broyden)= 0.14317E-03
rms(prec ) = 0.19274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
10.0109 4.3670 3.7423 2.8802 1.9766 1.9766 2.4358 2.0409 1.6825 1.2220
1.2220 1.0236 0.9835 0.9835 0.7575 0.7575 0.7329 0.7329 0.0440 0.6059
0.6059 0.5802 0.5802 0.4324 0.1655 0.1671 0.1814 0.1961 0.3933 0.3831
0.3641 0.3374 0.3374 0.3214 0.3055 0.2969 0.2285 0.2728 0.2678 0.2401
0.2472 0.2482 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.07997848
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399815.07321188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30784412
PAW double counting = 61997.71030550 -60377.33550565
entropy T*S EENTRO = 0.00247628
eigenvalues EBANDS = -2632.08313974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32196773 eV
energy without entropy = -417.32444401 energy(sigma->0) = -417.32279316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2770
total energy-change (2. order) :-0.1262229E-04 (-0.2174602E-07)
number of electron 674.0000016 magnetization -0.0010063
augmentation part 200.1617251 magnetization -0.0008676
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.206144 electrons x Angstroem
Tr[quadrupol] -14399.082125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction 14.807143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81901E-04 rms(broyden)= 0.78240E-04
rms(prec ) = 0.99142E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
10.3006 4.1238 3.9172 3.1516 2.0450 2.0450 2.4583 2.0645 1.7452 1.1376
1.1376 1.0601 1.0601 0.7514 0.7514 0.8782 0.8782 0.0467 0.7120 0.7120
0.6640 0.6308 0.6308 0.5760 0.4271 0.4072 0.1774 0.1815 0.1657 0.1671
0.3656 0.3597 0.3365 0.3322 0.3156 0.3051 0.2970 0.2262 0.2728 0.2671
0.2398 0.2510 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.45808232
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399815.11120832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30787628
PAW double counting = 61997.69332174 -60377.31860793
entropy T*S EENTRO = 0.00247516
eigenvalues EBANDS = -2631.42320477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32198035 eV
energy without entropy = -417.32445552 energy(sigma->0) = -417.32280541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.7920797E-05 (-0.2020968E-07)
number of electron 674.0000016 magnetization -0.0010063
augmentation part 200.1617251 magnetization -0.0008676
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.206066 electrons x Angstroem
Tr[quadrupol] -14399.082423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction 14.801532 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.45247168
Ewald energy TEWEN = 349983.11865185
-Hartree energ DENC = -399815.12319191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30783992
PAW double counting = 61997.67597062 -60377.30130438
entropy T*S EENTRO = 0.00247591
eigenvalues EBANDS = -2631.40553527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32198828 eV
energy without entropy = -417.32446418 energy(sigma->0) = -417.32281358
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0135 2 -74.0122 3 -74.0144 4 -74.0107 5 -74.0078
6 -73.9929 7 -74.0109 8 -74.0077 9 -73.9943 10 -74.0084
11 -74.0113 12 -74.0098 13 -73.9938 14 -74.0078 15 -74.0079
16 -73.9923 17 -74.5206 18 -74.5131 19 -74.5212 20 -74.5050
21 -74.5189 22 -74.5058 23 -74.5146 24 -74.4849 25 -74.5195
26 -74.5221 27 -74.5069 28 -74.4915 29 -74.5344 30 -74.5294
31 -74.4875 32 -74.5302 33 -74.4880 34 -74.4807 35 -74.5018
36 -74.4920 37 -74.4893 38 -74.4947 39 -74.4954 40 -74.4891
41 -74.4894 42 -74.4980 43 -74.4954 44 -74.4946 45 -74.4927
46 -74.4987 47 -74.4946 48 -74.4870 49 -74.0283 50 -73.9627
51 -74.2986 52 -73.9704 53 -73.9647 54 -73.9849 55 -73.9593
56 -74.0003 57 -73.9641 58 -73.9647 59 -73.9809 60 -73.9945
61 -73.9938 62 -73.9785 63 -74.0011 64 -73.9933 65 -41.4938
66 -41.2660 67 -40.1101 68 -40.8186 69 -78.1294 70 -77.3334
71 -75.6561 72 -76.1136 73 -94.2437
E-fermi : -0.3247 XC(G=0): -5.1636 alpha+bet : -5.3618
Fermi energy: -0.3246899860
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0446 1.00000
2 -22.4658 1.00000
3 -21.6932 1.00000
4 -20.2167 1.00000
5 -10.4609 1.00000
6 -10.2051 1.00000
7 -9.9526 1.00000
8 -9.7271 1.00000
9 -8.5954 1.00000
10 -8.1225 1.00000
11 -8.1176 1.00000
12 -8.1168 1.00000
13 -8.1132 1.00000
14 -8.1064 1.00000
15 -8.1056 1.00000
16 -7.7319 1.00000
17 -7.4661 1.00000
18 -7.4189 1.00000
19 -7.2067 1.00000
20 -7.1825 1.00000
21 -7.1784 1.00000
22 -7.1149 1.00000
23 -7.0394 1.00000
24 -7.0360 1.00000
25 -7.0350 1.00000
26 -7.0259 1.00000
27 -7.0239 1.00000
28 -7.0227 1.00000
29 -7.0208 1.00000
30 -7.0194 1.00000
31 -6.8386 1.00000
32 -6.5774 1.00000
33 -6.5743 1.00000
34 -6.5657 1.00000
35 -6.2822 1.00000
36 -6.2761 1.00000
37 -6.2755 1.00000
38 -6.2720 1.00000
39 -6.2712 1.00000
40 -6.2699 1.00000
41 -6.2690 1.00000
42 -6.2652 1.00000
43 -6.2651 1.00000
44 -6.2631 1.00000
45 -6.2623 1.00000
46 -6.2610 1.00000
47 -6.2584 1.00000
48 -6.2578 1.00000
49 -6.2534 1.00000
50 -6.1778 1.00000
51 -6.1710 1.00000
52 -6.1683 1.00000
53 -6.1388 1.00000
54 -6.1254 1.00000
55 -6.1147 1.00000
56 -6.1104 1.00000
57 -6.1068 1.00000
58 -6.1036 1.00000
59 -6.0624 1.00000
60 -6.0420 1.00000
61 -5.9301 1.00000
62 -5.9129 1.00000
63 -5.9084 1.00000
64 -5.9071 1.00000
65 -5.9028 1.00000
66 -5.8941 1.00000
67 -5.8137 1.00000
68 -5.7906 1.00000
69 -5.7878 1.00000
70 -5.7840 1.00000
71 -5.7819 1.00000
72 -5.7806 1.00000
73 -5.7213 1.00000
74 -5.4434 1.00000
75 -5.4363 1.00000
76 -5.4341 1.00000
77 -5.4327 1.00000
78 -5.4314 1.00000
79 -5.4288 1.00000
80 -5.3697 1.00000
81 -5.3478 1.00000
82 -5.3427 1.00000
83 -5.2884 1.00000
84 -5.2814 1.00000
85 -5.2779 1.00000
86 -5.2778 1.00000
87 -5.2770 1.00000
88 -5.2558 1.00000
89 -5.2421 1.00000
90 -5.2414 1.00000
91 -5.2371 1.00000
92 -5.2342 1.00000
93 -5.2298 1.00000
94 -5.2269 1.00000
95 -4.9597 1.00000
96 -4.8445 1.00000
97 -4.8325 1.00000
98 -4.8298 1.00000
99 -4.8262 1.00000
100 -4.8207 1.00000
101 -4.7971 1.00000
102 -4.7780 1.00000
103 -4.7769 1.00000
104 -4.7714 1.00000
105 -4.7695 1.00000
106 -4.7668 1.00000
107 -4.7662 1.00000
108 -4.7642 1.00000
109 -4.7600 1.00000
110 -4.7599 1.00000
111 -4.7563 1.00000
112 -4.7521 1.00000
113 -4.7118 1.00000
114 -4.6309 1.00000
115 -4.6254 1.00000
116 -4.6214 1.00000
117 -4.6189 1.00000
118 -4.6172 1.00000
119 -4.5536 1.00000
120 -4.3630 1.00000
121 -4.3487 1.00000
122 -4.3407 1.00000
123 -4.3367 1.00000
124 -4.3316 1.00000
125 -4.3293 1.00000
126 -4.3258 1.00000
127 -4.3226 1.00000
128 -4.3183 1.00000
129 -4.2648 1.00000
130 -4.2377 1.00000
131 -4.2320 1.00000
132 -4.2183 1.00000
133 -4.1865 1.00000
134 -4.1822 1.00000
135 -4.1719 1.00000
136 -4.1700 1.00000
137 -4.1667 1.00000
138 -4.1654 1.00000
139 -4.1373 1.00000
140 -4.0303 1.00000
141 -4.0224 1.00000
142 -4.0182 1.00000
143 -4.0151 1.00000
144 -4.0131 1.00000
145 -4.0090 1.00000
146 -4.0050 1.00000
147 -4.0007 1.00000
148 -3.9841 1.00000
149 -3.8974 1.00000
150 -3.8953 1.00000
151 -3.7982 1.00000
152 -3.7945 1.00000
153 -3.7901 1.00000
154 -3.7882 1.00000
155 -3.7838 1.00000
156 -3.7675 1.00000
157 -3.7161 1.00000
158 -3.7090 1.00000
159 -3.7054 1.00000
160 -3.5585 1.00000
161 -3.5439 1.00000
162 -3.5435 1.00000
163 -3.5408 1.00000
164 -3.5382 1.00000
165 -3.5295 1.00000
166 -3.4659 1.00000
167 -3.4538 1.00000
168 -3.4479 1.00000
169 -3.4455 1.00000
170 -3.4352 1.00000
171 -3.4297 1.00000
172 -3.4258 1.00000
173 -3.4235 1.00000
174 -3.3802 1.00000
175 -3.3766 1.00000
176 -3.3651 1.00000
177 -3.3574 1.00000
178 -3.3528 1.00000
179 -3.3511 1.00000
180 -3.3484 1.00000
181 -3.3477 1.00000
182 -3.3448 1.00000
183 -3.3426 1.00000
184 -3.3422 1.00000
185 -3.3415 1.00000
186 -3.3389 1.00000
187 -3.3345 1.00000
188 -3.3317 1.00000
189 -3.3275 1.00000
190 -3.3272 1.00000
191 -3.3243 1.00000
192 -3.3211 1.00000
193 -3.3059 1.00000
194 -3.2117 1.00000
195 -3.2080 1.00000
196 -3.2005 1.00000
197 -3.1984 1.00000
198 -3.1942 1.00000
199 -3.1924 1.00000
200 -3.1503 1.00000
201 -3.1472 1.00000
202 -3.1436 1.00000
203 -3.1324 1.00000
204 -3.1254 1.00000
205 -3.1144 1.00000
206 -3.0915 1.00000
207 -3.0661 1.00000
208 -3.0500 1.00000
209 -3.0483 1.00000
210 -3.0357 1.00000
211 -3.0227 1.00000
212 -3.0203 1.00000
213 -3.0180 1.00000
214 -3.0019 1.00000
215 -2.9750 1.00000
216 -2.9294 1.00000
217 -2.6472 1.00000
218 -2.6427 1.00000
219 -2.6408 1.00000
220 -2.6398 1.00000
221 -2.6371 1.00000
222 -2.6310 1.00000
223 -2.5891 1.00000
224 -2.5643 1.00000
225 -2.5621 1.00000
226 -2.5592 1.00000
227 -2.5567 1.00000
228 -2.5558 1.00000
229 -2.5515 1.00000
230 -2.5321 1.00000
231 -2.5281 1.00000
232 -2.5235 1.00000
233 -2.4565 1.00000
234 -2.4470 1.00000
235 -2.4225 1.00000
236 -2.3780 1.00000
237 -2.3737 1.00000
238 -2.3674 1.00000
239 -2.3661 1.00000
240 -2.3633 1.00000
241 -2.3537 1.00000
242 -2.2836 1.00000
243 -2.2691 1.00000
244 -2.2646 1.00000
245 -2.2603 1.00000
246 -2.2578 1.00000
247 -2.1648 1.00000
248 -2.0010 1.00000
249 -1.9933 1.00000
250 -1.9903 1.00000
251 -1.9718 1.00000
252 -1.9709 1.00000
253 -1.9693 1.00000
254 -1.9260 1.00000
255 -1.9107 1.00000
256 -1.9055 1.00000
257 -1.8940 1.00000
258 -1.8814 1.00000
259 -1.8774 1.00000
260 -1.8758 1.00000
261 -1.8746 1.00000
262 -1.8475 1.00000
263 -1.8455 1.00000
264 -1.8438 1.00000
265 -1.8416 1.00000
266 -1.8399 1.00000
267 -1.8351 1.00000
268 -1.7580 1.00000
269 -1.6969 1.00000
270 -1.6883 1.00000
271 -1.6869 1.00000
272 -1.6732 1.00000
273 -1.6565 1.00000
274 -1.6546 1.00000
275 -1.6148 1.00000
276 -1.6041 1.00000
277 -1.5990 1.00000
278 -1.5955 1.00000
279 -1.5779 1.00000
280 -1.5595 1.00000
281 -1.5518 1.00000
282 -1.5450 1.00000
283 -1.5413 1.00000
284 -1.5380 1.00000
285 -1.5364 1.00000
286 -1.5301 1.00000
287 -1.5031 1.00000
288 -1.4054 1.00000
289 -1.4050 1.00000
290 -1.3917 1.00000
291 -1.3894 1.00000
292 -1.3856 1.00000
293 -1.3838 1.00000
294 -1.3599 1.00000
295 -1.2907 1.00000
296 -1.2864 1.00000
297 -1.2743 1.00000
298 -1.0968 1.00000
299 -1.0914 1.00000
300 -1.0667 1.00000
301 -0.8971 1.00000
302 -0.8883 1.00000
303 -0.8674 1.00000
304 -0.8615 1.00000
305 -0.8589 1.00000
306 -0.8554 1.00000
307 -0.8119 1.00000
308 -0.8096 1.00000
309 -0.7786 1.00000
310 -0.6715 1.00000
311 -0.6651 1.00000
312 -0.6612 1.00000
313 -0.6558 1.00000
314 -0.6531 1.00000
315 -0.5882 1.00000
316 -0.5593 1.00000
317 -0.5498 1.00000
318 -0.4877 1.00002
319 -0.4635 1.00031
320 -0.4615 1.00038
321 -0.4540 1.00078
322 -0.3568 0.93772
323 -0.3465 0.83329
324 -0.3021 0.15791
325 -0.2991 0.12391
326 -0.2853 0.01318
327 -0.2840 0.00644
328 -0.2826 -0.00016
329 -0.2801 -0.00987
330 -0.2799 -0.01056
331 -0.2764 -0.02110
332 -0.2739 -0.02663
333 -0.2733 -0.02777
334 -0.2719 -0.02995
335 -0.2536 -0.03092
336 -0.2380 -0.01711
337 -0.2352 -0.01480
338 -0.2325 -0.01281
339 -0.0828 -0.00000
340 -0.0785 -0.00000
341 -0.0664 -0.00000
342 -0.0587 -0.00000
343 -0.0566 -0.00000
344 -0.0540 -0.00000
345 -0.0501 -0.00000
346 -0.0499 -0.00000
347 -0.0322 -0.00000
348 -0.0308 -0.00000
349 -0.0265 -0.00000
350 -0.0229 -0.00000
351 -0.0203 -0.00000
352 -0.0178 -0.00000
353 0.1156 -0.00000
354 0.2389 -0.00000
355 0.2413 -0.00000
356 0.2461 -0.00000
357 0.2665 -0.00000
358 0.2680 -0.00000
359 0.2780 -0.00000
360 0.3779 -0.00000
361 0.6121 -0.00000
362 0.6163 -0.00000
363 0.6687 -0.00000
364 1.7265 0.00000
365 1.7280 0.00000
366 1.7297 0.00000
367 1.7320 0.00000
368 1.7333 0.00000
369 1.7338 0.00000
370 1.9140 0.00000
371 2.0140 0.00000
372 2.0408 0.00000
373 2.0514 0.00000
374 2.0647 0.00000
375 2.0680 0.00000
376 2.0767 0.00000
377 2.0817 0.00000
378 2.1670 0.00000
379 2.2443 0.00000
380 2.2484 0.00000
381 2.2554 0.00000
382 2.2652 0.00000
383 2.2719 0.00000
384 2.2855 0.00000
385 2.3300 0.00000
386 2.4004 0.00000
387 2.4103 0.00000
388 2.4441 0.00000
389 2.7447 0.00000
390 2.7511 0.00000
391 2.7569 0.00000
392 3.3528 0.00000
393 3.3768 0.00000
394 3.3815 0.00000
395 3.3890 0.00000
396 3.4039 0.00000
397 3.4894 0.00000
398 4.0866 0.00000
399 4.1780 0.00000
400 4.2608 0.00000
401 4.3607 0.00000
402 4.3852 0.00000
403 4.4518 0.00000
404 4.6510 0.00000
405 5.1118 0.00000
406 5.1868 0.00000
407 5.2031 0.00000
408 5.2199 0.00000
409 5.2413 0.00000
410 5.2606 0.00000
411 5.2689 0.00000
412 5.3426 0.00000
413 5.4474 0.00000
414 5.5927 0.00000
415 5.6321 0.00000
416 5.6943 0.00000
417 5.7385 0.00000
418 5.7685 0.00000
419 5.7926 0.00000
420 5.9200 0.00000
421 5.9457 0.00000
422 6.0370 0.00000
423 6.0807 0.00000
424 6.2040 0.00000
425 6.2497 0.00000
426 6.2926 0.00000
427 6.3176 0.00000
428 6.3629 0.00000
429 6.3857 0.00000
430 6.5268 0.00000
431 6.6968 0.00000
432 6.7948 0.00000
433 6.8043 0.00000
434 6.8573 0.00000
435 6.8869 0.00000
436 6.9386 0.00000
437 7.0197 0.00000
438 7.0465 0.00000
439 7.0579 0.00000
440 7.0653 0.00000
441 7.1264 0.00000
442 7.1771 0.00000
443 7.2384 0.00000
444 7.2855 0.00000
445 7.3566 0.00000
446 7.4089 0.00000
447 7.4488 0.00000
448 7.5036 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0444 1.00000
2 -22.4657 1.00000
3 -21.6930 1.00000
4 -20.2166 1.00000
5 -10.4606 1.00000
6 -10.2050 1.00000
7 -9.7298 1.00000
8 -9.7062 1.00000
9 -9.0294 1.00000
10 -8.4218 1.00000
11 -8.4185 1.00000
12 -8.3560 1.00000
13 -7.7696 1.00000
14 -7.6786 1.00000
15 -7.5302 1.00000
16 -7.5277 1.00000
17 -7.3993 1.00000
18 -7.2286 1.00000
19 -7.2165 1.00000
20 -7.1924 1.00000
21 -7.1872 1.00000
22 -7.1846 1.00000
23 -7.0297 1.00000
24 -7.0116 1.00000
25 -6.9578 1.00000
26 -6.9202 1.00000
27 -6.8527 1.00000
28 -6.8488 1.00000
29 -6.8078 1.00000
30 -6.7886 1.00000
31 -6.7799 1.00000
32 -6.6854 1.00000
33 -6.6722 1.00000
34 -6.6418 1.00000
35 -6.5716 1.00000
36 -6.5660 1.00000
37 -6.5504 1.00000
38 -6.4626 1.00000
39 -6.4509 1.00000
40 -6.4465 1.00000
41 -6.4280 1.00000
42 -6.4228 1.00000
43 -6.3219 1.00000
44 -6.3166 1.00000
45 -6.2999 1.00000
46 -6.2631 1.00000
47 -6.2078 1.00000
48 -6.2052 1.00000
49 -6.1506 1.00000
50 -6.1439 1.00000
51 -6.1272 1.00000
52 -6.1129 1.00000
53 -6.0991 1.00000
54 -6.0927 1.00000
55 -6.0876 1.00000
56 -6.0621 1.00000
57 -6.0564 1.00000
58 -6.0513 1.00000
59 -6.0496 1.00000
60 -6.0408 1.00000
61 -6.0379 1.00000
62 -6.0342 1.00000
63 -6.0327 1.00000
64 -6.0133 1.00000
65 -5.9556 1.00000
66 -5.9512 1.00000
67 -5.8874 1.00000
68 -5.8772 1.00000
69 -5.8337 1.00000
70 -5.8127 1.00000
71 -5.7811 1.00000
72 -5.7480 1.00000
73 -5.7057 1.00000
74 -5.6974 1.00000
75 -5.6965 1.00000
76 -5.6452 1.00000
77 -5.6218 1.00000
78 -5.6147 1.00000
79 -5.5000 1.00000
80 -5.4968 1.00000
81 -5.3907 1.00000
82 -5.3839 1.00000
83 -5.3339 1.00000
84 -5.3273 1.00000
85 -5.2986 1.00000
86 -5.2768 1.00000
87 -5.2637 1.00000
88 -5.1751 1.00000
89 -5.1703 1.00000
90 -5.1573 1.00000
91 -5.1524 1.00000
92 -5.1180 1.00000
93 -5.0981 1.00000
94 -5.0922 1.00000
95 -5.0815 1.00000
96 -5.0444 1.00000
97 -4.9936 1.00000
98 -4.9816 1.00000
99 -4.9502 1.00000
100 -4.9211 1.00000
101 -4.8934 1.00000
102 -4.8786 1.00000
103 -4.8662 1.00000
104 -4.8432 1.00000
105 -4.8348 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67496
E6 (eV) : -19.9055
E8 (eV) : -17.7695
% 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 385572.11931384814.68378************ -200.02668 348.04732 156.06007
Hartree395722.19724395124.68574************ -75.16436 228.78147 185.23824
E(xc) -2991.44490 -2992.19058 -3010.83405 -0.50505 0.44478 -0.18761
Local ************************799259.72914 247.30448 -569.05474 -351.80918
n-local 311.15957 311.07235 249.47915 -0.57752 0.78698 -0.87651
augment 3336.10687 3337.40182 3448.97383 1.37626 -0.88217 0.65383
Kinetic 9857.43549 9863.26877 10169.34481 27.58653 -7.74268 11.97153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64509 -39.58055 -26.57225 -0.00037 -0.01926 -0.03423
-------------------------------------------------------------------------------------
Total -65.14141 -62.85067 8.22518 -0.00671 0.36169 1.01614
in kB -33.74696 -32.56023 4.26111 -0.00348 0.18738 0.52642
external pressure = -20.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.709E+00 -.309E+01 0.106E+04 0.714E+00 0.307E+01 -.106E+04 0.699E-02 0.126E-01 -.286E+00 -.473E-03 0.103E-03 -.460E-02
0.208E+01 -.539E+00 0.106E+04 -.210E+01 0.529E+00 -.106E+04 -.247E-01 -.212E-01 -.161E+00 -.960E-03 0.137E-03 -.421E-02
0.189E+01 -.148E+00 0.105E+04 -.190E+01 0.982E-01 -.105E+04 0.489E-02 -.238E-01 -.262E+00 0.975E-03 -.122E-02 -.516E-02
-.288E+01 0.192E+01 0.105E+04 0.288E+01 -.191E+01 -.105E+04 0.276E-01 -.363E-01 -.292E+00 0.756E-03 0.341E-04 -.481E-02
-.343E+00 0.147E+01 0.105E+04 0.337E+00 -.145E+01 -.105E+04 0.184E-01 -.117E-01 -.267E+00 0.196E-03 -.525E-03 -.505E-02
0.110E+01 0.233E+01 0.106E+04 -.116E+01 -.230E+01 -.106E+04 0.441E-03 -.965E-02 -.269E+00 -.172E-02 0.730E-03 -.409E-02
-.199E+00 -.120E+01 0.105E+04 0.210E+00 0.122E+01 -.105E+04 -.947E-02 -.251E-02 -.275E+00 0.143E-02 -.663E-03 -.529E-02
0.172E+01 0.119E+02 -.759E+03 -.194E+01 -.118E+02 0.759E+03 0.229E+00 -.118E+00 0.136E+00 -.347E-03 0.656E-03 -.439E-02
0.111E+02 -.117E+02 -.773E+03 -.111E+02 0.116E+02 0.772E+03 0.242E-02 0.186E+00 0.203E+00 0.126E-02 -.727E-03 -.490E-02
0.151E+02 0.771E+01 -.786E+03 -.149E+02 -.755E+01 0.786E+03 -.269E+00 -.164E+00 0.756E-01 0.126E-02 -.245E-03 -.540E-02
0.576E+01 -.468E+01 -.780E+03 -.574E+01 0.468E+01 0.779E+03 -.261E-01 -.183E-02 0.456E+00 0.636E-03 -.433E-03 -.464E-02
-.203E+01 0.135E+02 -.776E+03 0.207E+01 -.135E+02 0.775E+03 -.465E-01 -.293E-01 0.543E+00 -.120E-02 0.944E-03 -.390E-02
-.646E+00 -.661E-01 -.788E+03 0.663E+00 0.650E-01 0.788E+03 -.887E-02 0.809E-02 0.476E+00 -.950E-03 0.432E-03 -.419E-02
0.408E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.349E-02 -.424E-02 0.453E+00 -.237E-03 0.659E-03 -.487E-02
0.470E+01 -.455E+01 -.782E+03 -.465E+01 0.454E+01 0.781E+03 -.447E-01 0.102E-01 0.540E+00 0.641E-03 -.688E-03 -.436E-02
-.105E+02 -.689E+01 -.779E+03 0.105E+02 0.689E+01 0.779E+03 0.978E-02 -.542E-02 0.463E+00 -.117E-02 0.318E-03 -.399E-02
-.125E+02 0.817E+01 -.757E+03 0.124E+02 -.823E+01 0.757E+03 0.128E-02 0.655E-01 0.554E+00 -.137E-02 0.101E-02 -.361E-02
-.622E+01 -.118E+02 -.751E+03 0.620E+01 0.118E+02 0.751E+03 0.201E-01 -.106E-01 0.430E+00 -.730E-03 -.126E-03 -.410E-02
-.344E+01 0.358E+01 -.778E+03 0.347E+01 -.361E+01 0.778E+03 -.348E-01 0.307E-01 0.545E+00 0.488E-03 0.445E-04 -.460E-02
-.510E+01 -.802E+01 -.784E+03 0.510E+01 0.800E+01 0.784E+03 -.973E-02 0.235E-01 0.466E+00 -.543E-03 -.115E-03 -.459E-02
0.182E+01 0.135E+01 -.783E+03 -.185E+01 -.131E+01 0.783E+03 0.352E-01 -.354E-01 0.535E+00 0.103E-02 -.370E-03 -.524E-02
0.997E+00 -.127E+02 -.774E+03 -.106E+01 0.127E+02 0.774E+03 0.622E-01 -.130E-01 0.557E+00 0.860E-03 -.118E-02 -.479E-02
-.395E+01 0.399E+01 -.792E+03 0.394E+01 -.399E+01 0.792E+03 0.139E-01 0.937E-02 0.390E+00 0.409E-03 -.179E-03 -.423E-02
-.384E+02 0.205E+02 -.243E+04 0.389E+02 -.205E+02 0.243E+04 -.514E+00 0.549E-01 0.786E+00 -.495E-03 0.341E-03 -.174E-02
0.441E+01 0.777E+02 -.256E+04 -.421E+01 -.780E+02 0.256E+04 -.206E+00 0.359E+00 0.970E+00 -.215E-04 0.661E-03 -.135E-02
0.586E+02 0.188E+02 -.244E+04 -.587E+02 -.189E+02 0.244E+04 0.109E+00 0.105E+00 0.199E+01 0.107E-02 0.450E-05 -.163E-02
-.314E+02 0.520E+02 -.260E+04 0.314E+02 -.521E+02 0.260E+04 -.171E-02 0.189E-01 0.694E+00 -.901E-03 0.665E-03 -.663E-03
0.106E+02 -.813E+02 -.253E+04 -.104E+02 0.818E+02 0.253E+04 -.196E+00 -.407E+00 0.802E+00 0.556E-03 -.779E-03 -.179E-02
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.162E-01 0.141E-01 0.923E+00 0.280E-03 -.526E-03 -.699E-03
0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.146E+00 -.251E+00 0.729E+00 0.683E-03 -.279E-03 -.883E-03
0.147E+01 0.117E+02 -.263E+04 -.146E+01 -.118E+02 0.263E+04 -.702E-02 0.238E-01 0.938E+00 -.437E-03 0.388E-03 -.492E-03
0.321E+02 0.404E+02 -.260E+04 -.323E+02 -.408E+02 0.260E+04 0.206E+00 0.381E+00 0.119E+01 0.761E-03 -.135E-03 -.137E-02
0.355E+02 0.667E+01 -.260E+04 -.359E+02 -.665E+01 0.259E+04 0.393E+00 -.206E-01 0.105E+01 0.412E-03 0.370E-04 -.944E-03
-.613E+01 0.163E+02 -.263E+04 0.612E+01 -.163E+02 0.263E+04 0.331E-02 -.484E-02 0.972E+00 0.141E-03 -.121E-03 -.762E-03
-.520E+02 0.984E+01 -.258E+04 0.521E+02 -.983E+01 0.258E+04 -.556E-01 -.644E-02 0.830E+00 -.105E-02 0.443E-03 -.957E-03
-.544E+01 0.269E+01 -.263E+04 0.544E+01 -.276E+01 0.263E+04 -.287E-02 0.700E-01 0.980E+00 -.191E-03 0.146E-03 -.112E-02
-.434E+02 -.551E+02 -.257E+04 0.434E+02 0.551E+02 0.257E+04 -.151E-02 0.279E-01 0.568E+00 -.686E-03 -.351E-03 -.148E-02
-.804E+00 -.311E+02 -.262E+04 0.831E+00 0.310E+02 0.262E+04 -.248E-01 0.289E-01 0.948E+00 0.344E-03 -.694E-03 -.134E-02
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.192E-02 0.976E+00 -.566E-03 0.207E-03 -.752E-03
-.445E+02 0.920E+02 -.270E+03 0.484E+02 -.994E+02 0.269E+03 -.368E+01 0.723E+01 0.159E+01 -.612E-05 -.641E-04 0.741E-04
-.454E+02 -.652E+02 -.246E+03 0.492E+02 0.711E+02 0.241E+03 -.359E+01 -.563E+01 0.460E+01 -.413E-05 0.525E-05 0.158E-04
-.359E+02 0.553E+00 -.315E+03 0.429E+02 -.107E+00 0.317E+03 -.699E+01 -.423E+00 -.200E+01 -.470E-05 -.271E-04 0.749E-04
0.566E+02 -.767E+02 -.326E+03 -.605E+02 0.838E+02 0.328E+03 0.390E+01 -.712E+01 -.169E+01 -.237E-04 0.142E-04 0.142E-03
0.630E+01 0.302E+02 -.167E+04 -.353E+02 -.235E+02 0.170E+04 0.283E+02 -.680E+01 -.256E+02 -.893E-04 -.155E-03 0.290E-03
0.140E+03 0.640E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.373E+02 0.597E+01 -.444E-04 -.189E-03 0.581E-03
-.318E+03 0.351E+02 -.145E+04 0.364E+03 -.386E+02 0.144E+04 -.469E+02 0.394E+01 0.621E+01 0.384E-03 -.173E-03 0.113E-02
0.134E+03 -.237E+03 -.143E+04 -.156E+03 0.277E+03 0.145E+04 0.220E+02 -.395E+02 -.219E+02 -.286E-03 0.318E-03 0.127E-02
0.893E+02 0.157E+03 -.145E+04 -.949E+02 -.167E+03 0.145E+04 0.724E+01 0.782E+01 -.222E+01 -.703E-04 -.228E-03 0.112E-02
-----------------------------------------------------------------------------------------------
-.166E+02 0.312E+01 0.357E+02 0.540E-12 0.568E-13 0.841E-11 0.166E+02 -.312E+01 -.355E+02 -.203E-03 -.497E-03 -.190E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08750 6.40134 29.04896 -0.007824 0.007623 -0.183897
9.70164 8.80171 29.04898 -0.001442 -0.004375 -0.186158
8.31580 6.40131 29.04909 0.005366 0.007686 -0.182215
6.92995 8.80167 29.04883 -0.002769 0.004429 -0.215141
12.47308 4.00083 29.04853 -0.009046 -0.003495 -0.173121
11.08700 1.60024 29.04849 -0.019631 -0.004494 -0.214529
9.70159 4.00098 29.04875 -0.002141 -0.002612 -0.212649
2.77214 1.60035 29.04860 -0.009630 0.001311 -0.176630
15.24512 8.80213 29.04872 -0.003128 0.020813 -0.207740
13.85922 6.40171 29.04866 -0.005067 0.013871 -0.174236
12.47337 8.80173 29.04868 0.000471 0.005004 -0.209801
5.54413 6.40158 29.04890 0.000518 0.012516 -0.173878
8.31616 1.60034 29.04862 0.015325 -0.005794 -0.213890
6.93022 4.00087 29.04887 0.008709 -0.000514 -0.174888
5.54437 1.60037 29.04866 0.006983 -0.004872 -0.174703
4.15828 4.00096 29.04830 -0.003856 0.002283 -0.194896
12.47309 7.20102 2.26695 -0.003261 -0.025223 0.136200
11.08760 4.80133 2.26688 0.015726 0.004299 0.128859
9.70158 7.20127 2.26759 0.003117 -0.008918 0.182987
2.77316 4.80020 2.26861 0.042273 -0.040679 0.248019
5.54368 0.00016 2.26684 -0.016446 -0.006164 0.131451
4.15775 2.40166 2.26827 -0.019263 0.039930 0.229578
2.77257 0.00021 2.26675 0.018325 0.001563 0.119383
1.38769 2.40129 2.26767 0.083586 0.039561 0.190556
8.31583 4.80145 2.26687 0.006142 0.009785 0.120008
6.93019 7.20130 2.26686 0.012057 -0.003717 0.127429
5.54288 4.80039 2.26829 -0.047628 -0.031055 0.206663
4.15809 7.20009 2.26746 -0.001861 -0.074589 0.157328
9.70182 2.39993 2.26681 0.021754 -0.024169 0.127994
8.31613 0.00052 2.26693 0.013407 0.008019 0.128188
6.92885 2.40103 2.26733 -0.060957 0.021634 0.150651
11.08713 0.00050 2.26686 0.002794 0.012411 0.114915
5.53428 3.19835 4.53406 0.007258 0.002908 0.043412
4.16026 5.58833 4.54002 0.003063 0.002951 0.050467
2.78541 3.20210 4.54775 -0.002123 -0.001230 0.046255
12.47405 5.59692 4.52192 0.001447 -0.003279 0.060217
6.93602 0.79650 4.51567 -0.000940 0.005850 0.057383
11.09183 7.99622 4.51988 0.006432 0.007204 0.049129
4.15955 0.79128 4.51941 0.000946 0.007725 0.060973
13.86442 7.99718 4.51492 0.001909 0.000540 0.056704
9.70321 5.59345 4.52338 0.000637 -0.009713 0.048075
8.32234 3.18936 4.50975 -0.008039 0.001335 0.060256
6.93433 5.60013 4.51626 -0.003500 -0.009053 0.060552
11.09246 3.19324 4.51533 -0.002214 -0.001637 0.060264
8.31635 7.99603 4.52136 -0.009049 0.006290 0.049269
1.38631 0.79749 4.51485 -0.000874 0.003033 0.054713
5.54252 8.00003 4.51283 -0.002705 -0.001550 0.057495
9.70414 0.79468 4.52634 0.001746 0.004498 0.047457
6.95814 3.98636 6.78309 -0.010564 0.008134 -0.000754
5.55723 1.56510 6.81268 -0.007368 0.017560 -0.003369
4.16058 3.98136 6.88271 0.008626 -0.004513 -0.130010
8.32362 1.58489 6.83318 -0.000204 0.004627 -0.014411
5.55981 6.40868 6.81131 -0.007191 -0.023715 0.004750
15.24893 8.79112 6.82648 0.003431 0.006778 -0.023524
13.85178 6.40485 6.81945 0.008446 -0.014031 -0.012842
12.47935 8.78771 6.82358 -0.003553 0.000176 -0.024962
2.76673 1.56628 6.81505 0.009916 0.017437 -0.004976
12.45524 3.99088 6.81928 0.018105 -0.001936 -0.013880
11.08984 1.58744 6.82587 -0.007074 -0.003785 -0.017585
9.70908 3.98802 6.82824 -0.007214 0.003452 -0.020668
9.70587 8.78242 6.82476 -0.004979 0.001127 -0.024334
8.32396 6.39103 6.83687 -0.006671 -0.007613 -0.000767
6.93342 8.78825 6.82301 0.002142 -0.002551 -0.026352
11.08756 6.39089 6.82733 -0.001343 -0.001677 -0.024855
7.21528 3.38058 9.61608 0.196235 -0.132191 -0.075781
7.21459 4.89469 9.24637 0.270299 0.261097 -0.461293
5.17821 4.13841 9.39293 -0.068536 0.024667 -0.092033
3.78399 4.89996 9.32155 -0.037833 0.025467 0.046206
6.76794 4.22924 9.81296 -0.660842 -0.066635 -1.510181
4.21855 4.04854 9.11748 -0.258748 -0.050326 0.034033
8.48657 4.47036 11.72710 -1.000867 0.519315 0.379523
6.43942 5.71743 12.52072 -0.088652 1.090566 -0.135019
7.02378 4.54601 11.92785 1.617844 -1.659366 1.858629
-----------------------------------------------------------------------------------
total drift: 0.000370 0.000417 0.004296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9969506497 eV
energy without entropy= -454.9994265553 energy(sigma->0) = -454.99777595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.216 7.206 7.798
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.216 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.216 7.204 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.617 0.352 2.120
66 1.149 0.635 0.351 2.134
67 1.141 0.720 0.337 2.197
68 1.168 0.623 0.350 2.141
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.155 0.622 0.000 0.777
72 0.155 0.625 0.000 0.780
73 0.526 0.690 0.113 1.328
--------------------------------------------------
tot 29.47 21.54 462.36 513.37
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 0.000
17 0.000 -0.000 -0.000 -0.000
18 0.000 -0.000 -0.000 -0.000
19 0.000 -0.000 -0.000 -0.000
20 0.000 -0.000 -0.000 -0.000
21 0.000 -0.000 -0.000 -0.000
22 0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 0.000 -0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 -0.000
26 0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 0.000 -0.000 -0.000 -0.000
29 0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 -0.000 -0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 -0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 -0.000 -0.000 -0.000
36 0.000 -0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 -0.000 -0.000 -0.000
39 0.000 -0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 -0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 -0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 -0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 -0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5904.761
User time (sec): 4792.359
System time (sec): 1112.402
Elapsed time (sec): 5910.875
Maximum memory used (kb): 223612.
Average memory used (kb): N/A
Minor page faults: 157347
Major page faults: 0
Voluntary context switches: 2721