iterations/neb3_max1_image04_iter10_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 01:59:25
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 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 17 2.77 18 2.77
19 2.78
2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 23 2.77
19 2.78
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.77 26 2.77
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.78
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 8 2.77 5 2.77 29 2.77 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 18 2.78 25 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 10 2.77 11 2.77 12 2.77 32 2.77 30 2.77
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 10 2.77 15 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.78 17 2.78
30 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 15 2.77 7 2.77 14 2.77 29 2.77 30 2.77
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 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 10 2.77 8 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 21 2.77 28 2.77 30 2.77
20 2.77 1 2.77 11 2.78 10 2.78
18 0.750 0.500 0.078- 41 2.76 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 7 2.78 5 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 18 2.77 26 2.77 17 2.77 41 2.77 23 2.77
21 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 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 11 2.78 15 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
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.77 4 2.77 8 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 7 2.78 14 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 2.77 4 2.78 12 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 16 2.78
34 2.78 12 2.78 14 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 32 2.77 30 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 24 2.77 31 2.77 18 2.77 25 2.77
48 2.77 13 2.77 6 2.77 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 31 2.77 21 2.77 17 2.77
28 2.77 9 2.77 13 2.77 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 0.000 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 28 2.77
24 2.77 9 2.77 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 49 2.78 27 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 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 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 2.81
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 22 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 62 2.81 60 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 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 2.82
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.81
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 2.80 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 2.80 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 2.81 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 2.80 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 2.80 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.82
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 2.81
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.509 0.319- 69 0.97 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 66 0.97 65 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.465 0.404-
72 0.282 0.597 0.431-
73 0.398 0.473 0.409-
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)
0.666711090 0.666695520 0.999938160
0.416705240 0.916701040 0.999939020
0.416708550 0.666692690 0.999941740
0.166713060 0.916692130 0.999940580
0.916694040 0.416691000 0.999923510
0.916692220 0.166674140 0.999930840
0.666702020 0.416702680 0.999937580
0.166706310 0.166680520 0.999925690
0.916699430 0.916720310 0.999936350
0.916697550 0.666721040 0.999928400
0.666707940 0.916697090 0.999935110
0.166705040 0.666711820 0.999935660
0.666733280 0.166683880 0.999934130
0.416726270 0.416693530 0.999934330
0.416731400 0.166686270 0.999927940
0.166713820 0.416699290 0.999921910
0.750032190 0.750009000 0.077974100
0.750028210 0.500049510 0.077973420
0.500038700 0.750020000 0.077983380
0.000102410 0.499981580 0.077997890
0.500025090 0.000022700 0.077971760
0.249988860 0.250087450 0.077991680
0.250051480 0.000021000 0.077971710
0.000070310 0.250056630 0.077981790
0.500026960 0.500056110 0.077975930
0.250059470 0.750018150 0.077974470
0.249997900 0.499991280 0.077998570
0.000068580 0.749959240 0.077985280
0.750064670 0.249981800 0.077971650
0.750051630 0.000043660 0.077975040
0.499985830 0.250046370 0.077981910
0.000006190 0.000038400 0.077975950
0.332619900 0.333104160 0.156065010
0.084227820 0.582028600 0.156268520
0.084484110 0.333494960 0.156535260
0.833649750 0.582924590 0.155640160
0.584132640 0.082950480 0.155422110
0.584040840 0.832801630 0.155570340
0.333976860 0.082400020 0.155552570
0.834068820 0.832908290 0.155396090
0.583912280 0.582564100 0.155691480
0.584569050 0.332170230 0.155216450
0.333826970 0.583266170 0.155443320
0.834213220 0.332577580 0.155410460
0.333721720 0.832780100 0.155621320
0.083514470 0.083053110 0.155395030
0.083315910 0.833205430 0.155323370
0.833899830 0.082760790 0.155791340
0.420022070 0.415166590 0.233466210
0.419756510 0.162988360 0.234499200
0.167922450 0.414666970 0.236953860
0.668231910 0.165059890 0.235207320
0.167735000 0.667486900 0.234450210
0.917603950 0.915589200 0.234980040
0.915838330 0.667078900 0.234735320
0.667977320 0.915240840 0.234880640
0.167985250 0.163112860 0.234582340
0.915578710 0.415651790 0.234730010
0.917602560 0.165335600 0.234957920
0.668060450 0.415350210 0.235039640
0.418094510 0.914688500 0.234920950
0.417981170 0.665635780 0.235332050
0.167719980 0.915298290 0.234861260
0.667254520 0.665611880 0.235009380
0.474511510 0.352294720 0.331000620
0.395782340 0.509139730 0.318511380
0.251681370 0.430966220 0.323318750
0.086059590 0.510379760 0.320844150
0.390571820 0.440889080 0.338295690
0.169805780 0.421615780 0.313805780
0.532153730 0.465307710 0.403673450
0.281688140 0.596629960 0.431277210
0.398425340 0.472617790 0.409489680
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)
0.66671109 0.66669552 0.99993816
0.41670524 0.91670104 0.99993902
0.41670855 0.66669269 0.99994174
0.16671306 0.91669213 0.99994058
0.91669404 0.41669100 0.99992351
0.91669222 0.16667414 0.99993084
0.66670202 0.41670268 0.99993758
0.16670631 0.16668052 0.99992569
0.91669943 0.91672031 0.99993635
0.91669755 0.66672104 0.99992840
0.66670794 0.91669709 0.99993511
0.16670504 0.66671182 0.99993566
0.66673328 0.16668388 0.99993413
0.41672627 0.41669353 0.99993433
0.41673140 0.16668627 0.99992794
0.16671382 0.41669929 0.99992191
0.75003219 0.75000900 0.07797410
0.75002821 0.50004951 0.07797342
0.50003870 0.75002000 0.07798338
0.00010241 0.49998158 0.07799789
0.50002509 0.00002270 0.07797176
0.24998886 0.25008745 0.07799168
0.25005148 0.00002100 0.07797171
0.00007031 0.25005663 0.07798179
0.50002696 0.50005611 0.07797593
0.25005947 0.75001815 0.07797447
0.24999790 0.49999128 0.07799857
0.00006858 0.74995924 0.07798528
0.75006467 0.24998180 0.07797165
0.75005163 0.00004366 0.07797504
0.49998583 0.25004637 0.07798191
0.00000619 0.00003840 0.07797595
0.33261990 0.33310416 0.15606501
0.08422782 0.58202860 0.15626852
0.08448411 0.33349496 0.15653526
0.83364975 0.58292459 0.15564016
0.58413264 0.08295048 0.15542211
0.58404084 0.83280163 0.15557034
0.33397686 0.08240002 0.15555257
0.83406882 0.83290829 0.15539609
0.58391228 0.58256410 0.15569148
0.58456905 0.33217023 0.15521645
0.33382697 0.58326617 0.15544332
0.83421322 0.33257758 0.15541046
0.33372172 0.83278010 0.15562132
0.08351447 0.08305311 0.15539503
0.08331591 0.83320543 0.15532337
0.83389983 0.08276079 0.15579134
0.42002207 0.41516659 0.23346621
0.41975651 0.16298836 0.23449920
0.16792245 0.41466697 0.23695386
0.66823191 0.16505989 0.23520732
0.16773500 0.66748690 0.23445021
0.91760395 0.91558920 0.23498004
0.91583833 0.66707890 0.23473532
0.66797732 0.91524084 0.23488064
0.16798525 0.16311286 0.23458234
0.91557871 0.41565179 0.23473001
0.91760256 0.16533560 0.23495792
0.66806045 0.41535021 0.23503964
0.41809451 0.91468850 0.23492095
0.41798117 0.66563578 0.23533205
0.16771998 0.91529829 0.23486126
0.66725452 0.66561188 0.23500938
0.47451151 0.35229472 0.33100062
0.39578234 0.50913973 0.31851138
0.25168137 0.43096622 0.32331875
0.08605959 0.51037976 0.32084415
0.39057182 0.44088908 0.33829569
0.16980578 0.42161578 0.31380578
0.53215373 0.46530771 0.40367345
0.28168814 0.59662996 0.43127721
0.39842534 0.47261779 0.40948968
position of ions in cartesian coordinates (Angst):
11.08755245 6.40130173 29.05061341
9.70165569 8.80173899 29.05063839
8.31578360 6.40127456 29.05071742
6.92996800 8.80165344 29.05068372
12.47320086 4.00087407 29.05018779
11.08722472 1.60032793 29.05040075
9.70162909 4.00098622 29.05059656
2.77224131 1.60038919 29.05025113
15.24514809 8.80192401 29.05056082
13.85926880 6.40154676 29.05032986
12.47338873 8.80170106 29.05052480
5.54412574 6.40145823 29.05054078
8.31600895 1.60042145 29.05049633
6.93012222 4.00089836 29.05050214
5.54427636 1.60044440 29.05031649
4.15829112 4.00095367 29.05014131
12.47316926 7.20123919 2.26533552
11.08748721 4.80124389 2.26531577
9.70157742 7.20134481 2.26560513
2.77275829 4.80059166 2.26602668
5.54385400 0.00021795 2.26526754
4.15794876 2.40122391 2.26584626
2.77241216 0.00020163 2.26526609
1.38695594 2.40092800 2.26555894
8.31578494 4.80130726 2.26538869
6.93007244 7.20132705 2.26534627
5.54337837 4.80068479 2.26604644
4.15812188 7.20076142 2.26566033
9.70165359 2.40020951 2.26526434
8.31598944 0.00041920 2.26536283
6.92941244 2.40082948 2.26556242
0.00028150 0.00036870 2.26538927
5.53426982 3.19831193 4.53406466
4.16027185 5.58836916 4.53997711
2.78537951 3.20206421 4.54772655
12.47400472 5.59697204 4.52172174
6.93605200 0.79645211 4.51538686
11.09179657 7.99617570 4.51969330
4.15954844 0.79116684 4.51917704
13.86442304 7.99719980 4.51463092
9.70319201 5.59351078 4.52321271
8.32242765 3.18934477 4.50941195
6.93441307 5.60025174 4.51600307
11.09246572 3.19325595 4.51504840
8.31641417 7.99596898 4.52117439
1.38631734 0.79743751 4.51460013
5.54254779 8.00005280 4.51251823
9.70414432 0.79463079 4.52611389
6.95819791 3.98623739 6.78275606
5.55731627 1.56493878 6.81276691
4.16042502 3.98144027 6.88408069
8.32362160 1.58482865 6.83333950
5.55984142 6.40890019 6.81134363
15.24890617 8.79106362 6.82673647
13.85172649 6.40498277 6.81962676
12.47938957 8.78771883 6.82384866
2.76664365 1.56613417 6.81518232
12.45507450 3.99089606 6.81947249
11.08989744 1.58747589 6.82609383
9.70919251 3.98800043 6.82846799
9.70590197 8.78241551 6.82501976
8.32403409 6.39112660 6.83696321
6.93340494 8.78827043 6.82328562
11.08757030 6.39089712 6.82758886
7.21378982 3.38257080 9.61636573
7.21038985 4.88852398 9.25352320
5.17940587 4.13793812 9.39318889
3.78339874 4.90043017 9.32129580
6.77427727 4.23321283 9.82830509
4.21982569 4.04815953 9.11681418
8.47934520 4.46766921 11.72768658
6.43043658 5.72856466 12.52964233
7.03723498 4.53785722 11.89666208
--------------------------------------------------------------------------------------------------------
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 4765 (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) : 0.4221586E+04 (-0.2538642E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.740568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792642
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400509.53161101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35640764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00091991
eigenvalues EBANDS = 2458.80666016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.58558281 eV
energy without entropy = 4221.58466290 energy(sigma->0) = 4221.58527617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326179E+04 (-0.3931038E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.740568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792642
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400509.53161101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35640764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00258945
eigenvalues EBANDS = -1867.36891398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.59350069 eV
energy without entropy = -104.59091124 energy(sigma->0) = -104.59263754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3214845E+03 (-0.3010286E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.740568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792642
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400509.53161101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35640764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01258159
eigenvalues EBANDS = -2188.86859920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.07801487 eV
energy without entropy = -426.09059646 energy(sigma->0) = -426.08220873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8517231E+01 (-0.8359940E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.740568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792642
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400509.53161101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35640764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01382483
eigenvalues EBANDS = -2197.38707371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.59524615 eV
energy without entropy = -434.60907098 energy(sigma->0) = -434.59985443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2871209E+00 (-0.2864336E+00)
number of electron 674.0000014 magnetization 69.8806809
augmentation part 188.3967202 magnetization 53.6605220
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14402.740568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10075E+02 rms(broyden)= 0.10075E+02
rms(prec ) = 0.10147E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792642
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400509.53161101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35640764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388287
eigenvalues EBANDS = -2197.67425267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88236707 eV
energy without entropy = -434.89624993 energy(sigma->0) = -434.88699469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) : 0.4609392E+02 (-0.1065411E+02)
number of electron 674.0000016 magnetization 67.1901205
augmentation part 199.6097808 magnetization 51.1713104
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.899798 electrons x Angstroem
Tr[quadrupol] -14388.900807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023686 eV
added-field ion interaction 18.994359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73714E+01 rms(broyden)= 0.73708E+01
rms(prec ) = 0.79519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62285458
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399665.61872862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.78132092
PAW double counting = 52158.74000236 -50450.92915234
entropy T*S EENTRO = 0.00059116
eigenvalues EBANDS = -2929.83868697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78844293 eV
energy without entropy = -388.78903409 energy(sigma->0) = -388.78863998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11507
total energy-change (2. order) :-0.4601549E+03 (-0.4923745E+02)
number of electron 674.0000013 magnetization 65.6853809
augmentation part 181.0002951 magnetization 44.1658272
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.060525 electrons x Angstroem
Tr[quadrupol] -14409.518533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.458420 eV
added-field ion interaction -127.978612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15372E+02 rms(broyden)= 0.15371E+02
rms(prec ) = 0.20781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
1.0306 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.21515038
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400549.17969892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.49348371
PAW double counting = 55919.24137579 -54242.89994347
entropy T*S EENTRO = 0.00294085
eigenvalues EBANDS = -2318.26999976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.94333542 eV
energy without entropy = -848.94627628 energy(sigma->0) = -848.94431571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) : 0.3524470E+03 (-0.1157594E+02)
number of electron 674.0000015 magnetization 62.7711202
augmentation part 195.3697534 magnetization 50.6634686
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.581203 electrons x Angstroem
Tr[quadrupol] -14406.953886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073145 eV
added-field ion interaction 38.096253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91358E+01 rms(broyden)= 0.91355E+01
rms(prec ) = 0.10251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
1.3840 0.3336 0.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.67529013
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400322.02106892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92405227
PAW double counting = 57879.53121500 -56227.88009937
entropy T*S EENTRO = -0.00679042
eigenvalues EBANDS = -2335.17226340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.49630873 eV
energy without entropy = -496.48951831 energy(sigma->0) = -496.49404526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.7870592E+02 (-0.6841315E+01)
number of electron 674.0000015 magnetization 59.9253320
augmentation part 199.8107396 magnetization 49.2561606
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.772659 electrons x Angstroem
Tr[quadrupol] -14386.480402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017466 eV
added-field ion interaction -23.226507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58904E+01 rms(broyden)= 0.58901E+01
rms(prec ) = 0.79296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
1.7304 0.6591 0.3666 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40820943
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399688.60481175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08629148
PAW double counting = 60721.12697327 -59100.57776260
entropy T*S EENTRO = -0.03045812
eigenvalues EBANDS = -2802.65218994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79039225 eV
energy without entropy = -417.75993413 energy(sigma->0) = -417.78023954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.3683710E+02 (-0.3984176E+01)
number of electron 674.0000015 magnetization 58.0808690
augmentation part 200.0957186 magnetization 43.1276190
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.155602 electrons x Angstroem
Tr[quadrupol] -14410.976134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135939 eV
added-field ion interaction -64.798419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37122E+01 rms(broyden)= 0.37121E+01
rms(prec ) = 0.50968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
1.8950 0.5771 0.5771 0.3539 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.71782387
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400267.29259232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.38586522
PAW double counting = 61420.70863901 -59794.89394047
entropy T*S EENTRO = -0.00305081
eigenvalues EBANDS = -2154.02939177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95329128 eV
energy without entropy = -380.95024047 energy(sigma->0) = -380.95227434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) :-0.2331912E+00 (-0.1944750E+01)
number of electron 674.0000016 magnetization 56.4701197
augmentation part 200.4861418 magnetization 40.0499571
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.555816 electrons x Angstroem
Tr[quadrupol] -14418.322199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009038 eV
added-field ion interaction -20.024783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40258E+01 rms(broyden)= 0.40252E+01
rms(prec ) = 0.50989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
2.1442 0.6175 0.4530 0.4530 0.1237 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.61836120
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400400.99460940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.68958595
PAW double counting = 62017.26442292 -60394.45591902
entropy T*S EENTRO = -0.01089771
eigenvalues EBANDS = -2062.75078241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.18648249 eV
energy without entropy = -381.17558478 energy(sigma->0) = -381.18284992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) : 0.7325114E+01 (-0.5640756E+00)
number of electron 674.0000015 magnetization 55.5000777
augmentation part 200.5850856 magnetization 39.7587453
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.053120 electrons x Angstroem
Tr[quadrupol] -14412.391455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.230790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26105E+01 rms(broyden)= 0.26104E+01
rms(prec ) = 0.32506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.0538 0.5351 0.5351 0.5435 0.5435 0.1235 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42130999
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400275.78408522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54207335
PAW double counting = 62697.75868886 -61082.56394763
entropy T*S EENTRO = -0.00438748
eigenvalues EBANDS = -2188.68437607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.86136823 eV
energy without entropy = -373.85698074 energy(sigma->0) = -373.85990573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.1034391E+01 (-0.3538410E+00)
number of electron 674.0000015 magnetization 54.6075839
augmentation part 201.0146895 magnetization 38.6189587
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.358527 electrons x Angstroem
Tr[quadrupol] -14404.852396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003761 eV
added-field ion interaction 18.265465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19102E+01 rms(broyden)= 0.19101E+01
rms(prec ) = 0.23329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
2.0570 0.6870 0.6870 0.4554 0.4554 0.1235 0.3217 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.91388698
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400092.20102717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66640626
PAW double counting = 62394.90362324 -60777.69347976
entropy T*S EENTRO = -0.00591756
eigenvalues EBANDS = -2392.86382516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.82697719 eV
energy without entropy = -372.82105963 energy(sigma->0) = -372.82500467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.1496156E+01 (-0.1606356E+00)
number of electron 674.0000015 magnetization 52.6647753
augmentation part 201.0784417 magnetization 37.2357949
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.495675 electrons x Angstroem
Tr[quadrupol] -14400.176546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007188 eV
added-field ion interaction 23.773704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12468E+01 rms(broyden)= 0.12467E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
2.1186 0.8931 0.8931 0.5491 0.4323 0.4323 0.1235 0.2767 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.41869869
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399991.97277344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.79315634
PAW double counting = 62372.86175307 -60755.58127153
entropy T*S EENTRO = -0.01176169
eigenvalues EBANDS = -2497.28429073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.32313330 eV
energy without entropy = -374.31137161 energy(sigma->0) = -374.31921273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.6552341E+01 (-0.1399615E+00)
number of electron 674.0000015 magnetization 50.4368105
augmentation part 201.0800165 magnetization 35.1810178
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.624636 electrons x Angstroem
Tr[quadrupol] -14395.426389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011415 eV
added-field ion interaction 26.231590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16287E+01 rms(broyden)= 0.16286E+01
rms(prec ) = 0.19670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.0461 0.9553 0.9553 0.5903 0.5903 0.4017 0.4017 0.1235 0.2524 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.87235745
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399915.14092717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.59164803
PAW double counting = 62558.10995700 -60942.13282273
entropy T*S EENTRO = -0.01472750
eigenvalues EBANDS = -2577.61431519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.87547413 eV
energy without entropy = -380.86074663 energy(sigma->0) = -380.87056497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.2603485E+01 (-0.1562744E+00)
number of electron 674.0000015 magnetization 47.9660974
augmentation part 200.5515634 magnetization 32.5227081
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.653765 electrons x Angstroem
Tr[quadrupol] -14396.620994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012504 eV
added-field ion interaction 21.603083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11744E+01 rms(broyden)= 0.11744E+01
rms(prec ) = 0.13847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
1.7137 1.7137 0.9223 0.7398 0.7398 0.4290 0.4290 0.1235 0.2906 0.2906
0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.24276171
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399976.43251927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00191352
PAW double counting = 62554.81627932 -60936.49729594
entropy T*S EENTRO = -0.01444012
eigenvalues EBANDS = -2515.04901387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47895866 eV
energy without entropy = -383.46451855 energy(sigma->0) = -383.47414529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.5173145E+01 (-0.2002041E+00)
number of electron 674.0000015 magnetization 45.7440297
augmentation part 200.1530473 magnetization 30.8619787
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.572582 electrons x Angstroem
Tr[quadrupol] -14398.458842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009591 eV
added-field ion interaction 17.212099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84298E+00 rms(broyden)= 0.84293E+00
rms(prec ) = 0.87782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
1.9367 1.9367 0.9421 0.6827 0.6827 0.6588 0.3825 0.3825 0.1235 0.2686
0.2338 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.85468964
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400035.18657748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.30931417
PAW double counting = 62418.13012366 -60796.95698631
entropy T*S EENTRO = -0.00687524
eigenvalues EBANDS = -2456.24914822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65210380 eV
energy without entropy = -388.64522856 energy(sigma->0) = -388.64981205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.2831862E+01 (-0.6527888E-01)
number of electron 674.0000015 magnetization 43.8113174
augmentation part 200.1963534 magnetization 29.5024648
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.674318 electrons x Angstroem
Tr[quadrupol] -14397.153893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013303 eV
added-field ion interaction 20.270313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61247E+00 rms(broyden)= 0.61246E+00
rms(prec ) = 0.63201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
2.0108 2.0108 0.9702 0.6834 0.6834 0.7427 0.4202 0.4202 0.3830 0.1235
0.2584 0.2584 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.90919319
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400009.11318433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.25377430
PAW double counting = 62411.25829026 -60790.46437378
entropy T*S EENTRO = -0.00825517
eigenvalues EBANDS = -2485.77276642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.48396597 eV
energy without entropy = -391.47571079 energy(sigma->0) = -391.48121424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.2752004E+01 (-0.5878158E-01)
number of electron 674.0000015 magnetization 41.3940668
augmentation part 200.3284975 magnetization 27.8621229
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.818530 electrons x Angstroem
Tr[quadrupol] -14395.783951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019601 eV
added-field ion interaction 41.700794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68728E+00 rms(broyden)= 0.68727E+00
rms(prec ) = 0.76102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1544 2.1544 0.8943 0.8943 0.7386 0.7386 0.5828 0.4090 0.4090 0.1235
0.2642 0.2642 0.1933 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.33337525
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399956.83949984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29616375
PAW double counting = 62395.72296133 -60775.64318207
entropy T*S EENTRO = -0.00876664
eigenvalues EBANDS = -2559.55037741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.23596965 eV
energy without entropy = -394.22720301 energy(sigma->0) = -394.23304744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.2607283E+01 (-0.7120241E-01)
number of electron 674.0000015 magnetization 38.9248561
augmentation part 200.4579568 magnetization 26.4346230
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.961545 electrons x Angstroem
Tr[quadrupol] -14394.270968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027049 eV
added-field ion interaction 51.855698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70489E+00 rms(broyden)= 0.70488E+00
rms(prec ) = 0.79195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.2615 2.2615 1.0548 1.0548 0.7165 0.7165 0.5634 0.4037 0.4037 0.3807
0.1235 0.2677 0.2537 0.2104 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.48083112
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399912.15776767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.58595085
PAW double counting = 62320.65903557 -60700.58984496
entropy T*S EENTRO = -0.01328139
eigenvalues EBANDS = -2615.26153207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.84325255 eV
energy without entropy = -396.82997117 energy(sigma->0) = -396.83882542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.2305496E+01 (-0.6137913E-01)
number of electron 674.0000015 magnetization 36.0177272
augmentation part 200.4609073 magnetization 24.4716352
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.042009 electrons x Angstroem
Tr[quadrupol] -14393.873498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031765 eV
added-field ion interaction 59.304049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63973E+00 rms(broyden)= 0.63973E+00
rms(prec ) = 0.70110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
2.4225 2.4225 1.3667 1.3667 0.6853 0.6853 0.6397 0.6397 0.3988 0.3988
0.1235 0.3491 0.2578 0.2578 0.1925 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.92446575
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399896.56265513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.08709193
PAW double counting = 62231.25859496 -60610.64417512
entropy T*S EENTRO = -0.01528078
eigenvalues EBANDS = -2639.65014625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.14874866 eV
energy without entropy = -399.13346788 energy(sigma->0) = -399.14365507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) :-0.2788279E+01 (-0.6890705E-01)
number of electron 674.0000015 magnetization 30.7484920
augmentation part 200.3364793 magnetization 20.2811039
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.028034 electrons x Angstroem
Tr[quadrupol] -14393.718843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030919 eV
added-field ion interaction 52.374151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61843E+00 rms(broyden)= 0.61842E+00
rms(prec ) = 0.68723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
3.6806 2.4012 1.5257 1.5257 0.6979 0.6979 0.6807 0.6807 0.4698 0.4028
0.4028 0.1235 0.3019 0.2593 0.2543 0.1924 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.99541455
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399902.46496108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.05600959
PAW double counting = 62170.86876531 -60549.82751568
entropy T*S EENTRO = -0.01679248
eigenvalues EBANDS = -2628.00130346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.93702727 eV
energy without entropy = -401.92023479 energy(sigma->0) = -401.93142978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12904
total energy-change (2. order) :-0.4385441E+01 (-0.1636495E+00)
number of electron 674.0000015 magnetization 25.8082978
augmentation part 200.1394082 magnetization 17.6977000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.927739 electrons x Angstroem
Tr[quadrupol] -14393.878836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025180 eV
added-field ion interaction 38.960409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70057E+00 rms(broyden)= 0.70056E+00
rms(prec ) = 0.79715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
4.4437 2.4909 1.5606 1.5606 0.7050 0.7050 0.6784 0.6784 0.5223 0.3992
0.3992 0.1235 0.3167 0.2561 0.2557 0.2070 0.1926 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.58741110
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399915.81369831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.78790463
PAW double counting = 62074.95538644 -60453.42522072
entropy T*S EENTRO = -0.03012776
eigenvalues EBANDS = -2602.83747993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.32246857 eV
energy without entropy = -406.29234081 energy(sigma->0) = -406.31242598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) :-0.2762481E+01 (-0.1134482E+00)
number of electron 674.0000015 magnetization 24.9419188
augmentation part 200.0401808 magnetization 19.0674677
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.849581 electrons x Angstroem
Tr[quadrupol] -14396.564266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021116 eV
added-field ion interaction 68.631056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60734E+00 rms(broyden)= 0.60733E+00
rms(prec ) = 0.65495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
4.4008 2.4713 1.5505 1.5505 0.7046 0.7046 0.6770 0.6770 0.5389 0.3989
0.3989 0.1235 0.3198 0.2561 0.2561 0.2188 0.1922 0.1967 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.26212252
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399927.42699230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64873035
PAW double counting = 61957.46296798 -60335.31666371
entropy T*S EENTRO = -0.02682266
eigenvalues EBANDS = -2622.14164796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08494979 eV
energy without entropy = -409.05812713 energy(sigma->0) = -409.07600890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.5981324E+00 (-0.5394572E-02)
number of electron 674.0000015 magnetization 25.9713938
augmentation part 200.0197178 magnetization 20.5204591
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.848633 electrons x Angstroem
Tr[quadrupol] -14397.616546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021069 eV
added-field ion interaction 83.746580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57117E+00 rms(broyden)= 0.57116E+00
rms(prec ) = 0.60465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
4.5026 2.4463 1.5236 1.5236 0.6428 0.7061 0.7061 0.6706 0.6706 0.5959
0.3968 0.3968 0.1235 0.3317 0.2560 0.2554 0.2554 0.1972 0.1921 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.37769271
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399930.38058489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12677422
PAW double counting = 61938.77793031 -60316.53411573
entropy T*S EENTRO = -0.02493785
eigenvalues EBANDS = -2634.47919698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68308222 eV
energy without entropy = -409.65814437 energy(sigma->0) = -409.67476960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.5022409E+00 (-0.3511542E-02)
number of electron 674.0000015 magnetization 27.8669315
augmentation part 200.0429883 magnetization 21.8132522
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.905118 electrons x Angstroem
Tr[quadrupol] -14397.781937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023967 eV
added-field ion interaction 97.422349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54237E+00 rms(broyden)= 0.54237E+00
rms(prec ) = 0.56205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
4.4467 2.4122 1.6519 1.4934 1.4934 0.7079 0.7079 0.6788 0.6788 0.5595
0.3927 0.3927 0.3697 0.3697 0.1235 0.2901 0.2601 0.2521 0.1923 0.2010
0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.05056423
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399926.55813403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53495210
PAW double counting = 61950.42872186 -60328.21526239
entropy T*S EENTRO = -0.03045705
eigenvalues EBANDS = -2651.84458200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18084130 eV
energy without entropy = -409.15038424 energy(sigma->0) = -409.17068894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) : 0.6297505E+00 (-0.7994069E-02)
number of electron 674.0000015 magnetization 33.0554319
augmentation part 200.0765377 magnetization 25.8029216
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.917687 electrons x Angstroem
Tr[quadrupol] -14395.561983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024638 eV
added-field ion interaction 63.180644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49577E+00 rms(broyden)= 0.49577E+00
rms(prec ) = 0.51267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
4.5156 3.6460 2.2701 1.4379 1.4379 0.7103 0.7103 0.7588 0.7588 0.6261
0.6261 0.3994 0.3994 0.4176 0.1235 0.3225 0.2617 0.2617 0.2481 0.1923
0.2003 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.80818936
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399919.34101955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10977609
PAW double counting = 61964.79618204 -60342.55297333
entropy T*S EENTRO = -0.03185557
eigenvalues EBANDS = -2624.79274582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55109079 eV
energy without entropy = -408.51923522 energy(sigma->0) = -408.54047227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) : 0.9935449E+00 (-0.2787000E-01)
number of electron 674.0000015 magnetization 36.7040249
augmentation part 200.1003751 magnetization 26.9186640
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.021799 electrons x Angstroem
Tr[quadrupol] -14393.562289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030545 eV
added-field ion interaction 52.056513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54995E+00 rms(broyden)= 0.54994E+00
rms(prec ) = 0.57039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
5.1615 4.5109 2.3372 1.4247 1.4247 0.7107 0.7107 0.7220 0.7220 0.7046
0.7046 0.4910 0.3984 0.3984 0.1235 0.3339 0.2682 0.2682 0.2477 0.2254
0.1923 0.2004 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.67815051
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399906.60225374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34033205
PAW double counting = 62043.90356541 -60421.98354194
entropy T*S EENTRO = -0.00853597
eigenvalues EBANDS = -2626.33861817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.55754586 eV
energy without entropy = -407.54900989 energy(sigma->0) = -407.55470054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12237
total energy-change (2. order) : 0.4891006E+00 (-0.1138437E-01)
number of electron 674.0000015 magnetization 33.8460705
augmentation part 200.1022753 magnetization 23.2893252
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.096480 electrons x Angstroem
Tr[quadrupol] -14392.477713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035173 eV
added-field ion interaction 52.589712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68281E+00 rms(broyden)= 0.68281E+00
rms(prec ) = 0.69549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
4.9097 3.0373 2.2369 1.4209 1.4209 0.5329 0.7096 0.7096 0.7754 0.7754
0.6672 0.6672 0.4766 0.3984 0.3984 0.1235 0.3370 0.2695 0.2695 0.2484
0.2364 0.1923 0.2003 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.20672165
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399893.88151324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.13134126
PAW double counting = 62064.35458612 -60442.43396401
entropy T*S EENTRO = -0.00040240
eigenvalues EBANDS = -2639.89857062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.06844527 eV
energy without entropy = -407.06804286 energy(sigma->0) = -407.06831113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10710
total energy-change (2. order) :-0.1108574E+01 (-0.5482105E-02)
number of electron 674.0000015 magnetization 21.1396537
augmentation part 200.0851863 magnetization 11.1198653
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.017568 electrons x Angstroem
Tr[quadrupol] -14392.816875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030293 eV
added-field ion interaction 39.696745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59255E+00 rms(broyden)= 0.59255E+00
rms(prec ) = 0.61109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
8.3806 2.2268 1.7536 1.7536 1.4576 1.4576 0.9304 0.9304 0.7059 0.7059
0.7062 0.5993 0.5993 0.3966 0.3966 0.3663 0.1235 0.3066 0.2616 0.2526
0.2526 0.1924 0.1997 0.2027 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.31863509
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399906.51968002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.92752630
PAW double counting = 62051.32172813 -60429.40872627
entropy T*S EENTRO = -0.00590445
eigenvalues EBANDS = -2614.26395452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17701975 eV
energy without entropy = -408.17111529 energy(sigma->0) = -408.17505160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16037
total energy-change (2. order) :-0.4317372E+01 (-0.2338497E+00)
number of electron 674.0000015 magnetization 13.9197645
augmentation part 199.9980831 magnetization 8.9964598
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.629003 electrons x Angstroem
Tr[quadrupol] -14397.325323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011575 eV
added-field ion interaction 22.661575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58131E+00 rms(broyden)= 0.58127E+00
rms(prec ) = 0.59943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
11.2349 2.1696 1.9551 1.9551 1.5320 1.5320 1.0443 1.0443 0.7054 0.7054
0.6426 0.6426 0.5330 0.3972 0.3972 0.4708 0.1235 0.3472 0.3076 0.2605
0.2605 0.2479 0.1924 0.2005 0.1966 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.30218253
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399963.92672443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11539188
PAW double counting = 61912.71426108 -60290.33575399
entropy T*S EENTRO = -0.02634306
eigenvalues EBANDS = -2540.79076134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49439135 eV
energy without entropy = -412.46804829 energy(sigma->0) = -412.48561033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14359
total energy-change (2. order) :-0.9989058E+00 (-0.4784680E-01)
number of electron 674.0000015 magnetization 7.1052230
augmentation part 199.9332551 magnetization 4.7078812
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.338371 electrons x Angstroem
Tr[quadrupol] -14400.414391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003350 eV
added-field ion interaction 7.142857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55880E+00 rms(broyden)= 0.55879E+00
rms(prec ) = 0.59870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
13.8719 2.0628 1.8478 1.8478 1.7097 1.7097 1.0414 1.0414 0.7061 0.7061
0.6691 0.6691 0.5330 0.5330 0.3972 0.3972 0.1235 0.3527 0.3527 0.2837
0.2586 0.2586 0.2492 0.1924 0.2003 0.1961 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79168997
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400006.10834207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26180544
PAW double counting = 61872.53758066 -60250.08891481
entropy T*S EENTRO = -0.00418204
eigenvalues EBANDS = -2483.33629034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49329720 eV
energy without entropy = -413.48911516 energy(sigma->0) = -413.49190319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13307
total energy-change (2. order) :-0.7037040E+00 (-0.2479705E-01)
number of electron 674.0000015 magnetization 4.5144039
augmentation part 199.9207466 magnetization 3.2800137
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.086626 electrons x Angstroem
Tr[quadrupol] -14403.627603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 1.311724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36327E+00 rms(broyden)= 0.36326E+00
rms(prec ) = 0.40138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
15.1580 2.0429 1.8295 1.8295 1.7129 1.7129 1.0284 1.0284 0.7070 0.7070
0.6959 0.6959 0.5250 0.5250 0.3967 0.3967 0.1235 0.3548 0.3548 0.2878
0.2878 0.2627 0.2627 0.2463 0.1718 0.2005 0.1924 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96368649
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400043.18671132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50726039
PAW double counting = 61873.18276815 -60251.08121262
entropy T*S EENTRO = 0.01032686
eigenvalues EBANDS = -2440.04647513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19700119 eV
energy without entropy = -414.20732805 energy(sigma->0) = -414.20044348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.5335946E+00 (-0.4684729E-02)
number of electron 674.0000015 magnetization 3.8270393
augmentation part 199.9407751 magnetization 3.0612794
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.004188 electrons x Angstroem
Tr[quadrupol] -14404.788509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.050924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33215E+00 rms(broyden)= 0.33215E+00
rms(prec ) = 0.37573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
15.7001 2.0150 1.8383 1.8383 1.7248 1.7248 1.0225 1.0225 0.7100 0.7100
0.6866 0.6866 0.5350 0.5350 0.4888 0.4888 0.3982 0.3982 0.1235 0.3454
0.3104 0.2614 0.2614 0.2468 0.2353 0.1718 0.2003 0.1924 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60125809
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400052.73776635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92371118
PAW double counting = 61869.71490595 -60247.83191394
entropy T*S EENTRO = 0.00839201
eigenvalues EBANDS = -2428.86253872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73059580 eV
energy without entropy = -414.73898781 energy(sigma->0) = -414.73339314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.1854403E+00 (-0.1691857E-02)
number of electron 674.0000015 magnetization 3.9719219
augmentation part 199.9623282 magnetization 3.3938169
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.034178 electrons x Angstroem
Tr[quadrupol] -14405.111811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.415564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32507E+00 rms(broyden)= 0.32507E+00
rms(prec ) = 0.37409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
16.8349 2.0031 2.0031 1.9375 1.9375 1.6066 1.1000 1.1000 0.9512 0.9512
0.7061 0.7061 0.6179 0.6179 0.5593 0.5593 0.3971 0.3971 0.1235 0.3498
0.3168 0.2811 0.2595 0.2595 0.2474 0.2004 0.1924 0.1955 0.1719 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23658439
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400051.84743696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68201719
PAW double counting = 61875.83696114 -60254.16091740
entropy T*S EENTRO = 0.00807374
eigenvalues EBANDS = -2429.12467422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91603613 eV
energy without entropy = -414.92410987 energy(sigma->0) = -414.91872738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.5843801E+00 (-0.3805310E-02)
number of electron 674.0000015 magnetization 3.5903349
augmentation part 200.0086174 magnetization 3.0443734
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.007637 electrons x Angstroem
Tr[quadrupol] -14405.087153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.389081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28368E+00 rms(broyden)= 0.28368E+00
rms(prec ) = 0.34296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
18.7295 2.3331 2.3331 1.8619 1.8619 1.3335 1.3335 1.3372 0.8848 0.8848
0.7056 0.7056 0.6587 0.6587 0.5130 0.5130 0.3968 0.3968 0.4482 0.3753
0.1235 0.3023 0.2717 0.2589 0.2589 0.2470 0.2004 0.1924 0.1955 0.1718
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26309959
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400038.38781641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90185807
PAW double counting = 61915.28824640 -60294.21961996
entropy T*S EENTRO = 0.00485304
eigenvalues EBANDS = -2441.80439292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50041620 eV
energy without entropy = -415.50526924 energy(sigma->0) = -415.50203388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.3018719E+00 (-0.2555692E-02)
number of electron 674.0000015 magnetization 2.1323080
augmentation part 200.0307860 magnetization 1.6540190
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.047577 electrons x Angstroem
Tr[quadrupol] -14405.081613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -1.430174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18884E+00 rms(broyden)= 0.18884E+00
rms(prec ) = 0.21345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
20.8442 2.4558 2.4558 1.6287 1.6287 1.4435 1.4435 1.4275 0.8889 0.8889
0.7062 0.7062 0.7272 0.7272 0.5887 0.5105 0.5105 0.3966 0.3966 0.1235
0.3675 0.3206 0.3112 0.2626 0.2626 0.2556 0.2477 0.2004 0.1924 0.1954
0.1718 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22194267
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400028.05941278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37912510
PAW double counting = 61943.73107209 -60323.10514191
entropy T*S EENTRO = 0.00414724
eigenvalues EBANDS = -2450.42737650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80228812 eV
energy without entropy = -415.80643536 energy(sigma->0) = -415.80367053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.1932978E+00 (-0.1273729E-02)
number of electron 674.0000015 magnetization 1.5850499
augmentation part 200.0490316 magnetization 1.3788361
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.041469 electrons x Angstroem
Tr[quadrupol] -14405.363251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -2.236385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17856E+00 rms(broyden)= 0.17856E+00
rms(prec ) = 0.21732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
21.7536 2.5098 2.5098 1.6205 1.6205 1.5382 1.4170 1.4170 0.9687 0.9687
0.7078 0.7078 0.7462 0.7462 0.5988 0.5213 0.5213 0.3969 0.3969 0.4209
0.1235 0.3427 0.3227 0.2845 0.2594 0.2569 0.2569 0.2450 0.2004 0.1924
0.1955 0.1718 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41574702
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400024.82517705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08870166
PAW double counting = 61928.63770915 -60308.02709025
entropy T*S EENTRO = 0.00472739
eigenvalues EBANDS = -2452.74355986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99558596 eV
energy without entropy = -416.00031334 energy(sigma->0) = -415.99716175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) :-0.5444301E-01 (-0.5974231E-03)
number of electron 674.0000015 magnetization 1.4632015
augmentation part 200.0639270 magnetization 1.3535623
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.026163 electrons x Angstroem
Tr[quadrupol] -14405.227896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.723201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17033E+00 rms(broyden)= 0.17033E+00
rms(prec ) = 0.20917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
22.0082 2.5571 2.5571 1.6222 1.6222 1.6206 1.4116 1.4116 0.9995 0.9995
0.7084 0.7084 0.7601 0.7601 0.5443 0.5443 0.5720 0.4885 0.3971 0.3971
0.1235 0.3475 0.3475 0.2975 0.2656 0.2587 0.2587 0.2464 0.2004 0.1924
0.1956 0.1718 0.1824 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92896107
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400017.68136408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97443970
PAW double counting = 61922.28229294 -60301.68566061
entropy T*S EENTRO = 0.00406651
eigenvalues EBANDS = -2460.32612049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05002897 eV
energy without entropy = -416.05409548 energy(sigma->0) = -416.05138447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.8823272E-01 (-0.3841980E-03)
number of electron 674.0000015 magnetization 1.5804445
augmentation part 200.0725198 magnetization 1.4831126
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.008515 electrons x Angstroem
Tr[quadrupol] -14404.834217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.586252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13677E+00 rms(broyden)= 0.13677E+00
rms(prec ) = 0.16384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
21.9908 2.5927 2.5927 1.6152 1.6152 1.6547 1.4538 1.4538 1.0103 1.0103
0.7091 0.7091 0.7609 0.7609 0.6279 0.6279 0.5089 0.5089 0.4980 0.3968
0.3968 0.3625 0.1235 0.3013 0.3013 0.2610 0.2610 0.2515 0.2472 0.2004
0.1924 0.1954 0.1717 0.1709 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06592788
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -400006.18002252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81912628
PAW double counting = 61923.21505139 -60302.65835559
entropy T*S EENTRO = 0.00400265
eigenvalues EBANDS = -2472.85734774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13826168 eV
energy without entropy = -416.14226433 energy(sigma->0) = -416.13959590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.1762243E+00 (-0.4993283E-03)
number of electron 674.0000015 magnetization 1.4462682
augmentation part 200.0831015 magnetization 1.3153137
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.026112 electrons x Angstroem
Tr[quadrupol] -14404.185520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.797767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10357E+00 rms(broyden)= 0.10357E+00
rms(prec ) = 0.11865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
22.1944 2.6855 2.6855 1.8874 1.6317 1.6317 1.4239 1.4239 1.1471 1.1471
0.8920 0.8920 0.7067 0.7067 0.6813 0.6813 0.5419 0.5419 0.5285 0.3968
0.3968 0.1235 0.3546 0.3156 0.3156 0.2790 0.2599 0.2599 0.2557 0.2462
0.2004 0.1924 0.1954 0.1718 0.1697 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44992944
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399988.31984472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56347290
PAW double counting = 61928.31517560 -60307.82342368
entropy T*S EENTRO = 0.00336448
eigenvalues EBANDS = -2492.95651601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31448599 eV
energy without entropy = -416.31785048 energy(sigma->0) = -416.31560749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.2129283E+00 (-0.8647933E-03)
number of electron 674.0000015 magnetization 1.2208876
augmentation part 200.1076595 magnetization 1.0986946
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.090144 electrons x Angstroem
Tr[quadrupol] -14403.121139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.937238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77123E-01 rms(broyden)= 0.77122E-01
rms(prec ) = 0.86830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
22.4610 2.9067 2.9067 1.9824 1.6464 1.6464 1.4943 1.4943 1.1638 1.1638
0.9345 0.9345 0.7069 0.7069 0.6973 0.6973 0.5503 0.5503 0.5170 0.5170
0.3969 0.3969 0.1235 0.3471 0.3471 0.3022 0.2714 0.2597 0.2597 0.2479
0.2462 0.2004 0.1924 0.1954 0.1718 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.58918243
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399957.70439848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22837486
PAW double counting = 61929.18136619 -60308.74411868
entropy T*S EENTRO = 0.00307208
eigenvalues EBANDS = -2527.53424868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52741429 eV
energy without entropy = -416.53048637 energy(sigma->0) = -416.52843832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.9774924E-01 (-0.5397345E-03)
number of electron 674.0000015 magnetization 1.1643548
augmentation part 200.1309338 magnetization 1.0656766
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.146191 electrons x Angstroem
Tr[quadrupol] -14402.209214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000625 eV
added-field ion interaction 8.756351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61424E-01 rms(broyden)= 0.61422E-01
rms(prec ) = 0.70006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
22.4827 3.2172 3.2172 1.6471 1.6471 1.6831 1.6831 1.6866 1.1913 1.1913
0.9502 0.9502 0.7072 0.7072 0.7510 0.7510 0.6091 0.6091 0.5799 0.5799
0.3969 0.3969 0.1235 0.3623 0.3623 0.3128 0.3011 0.2671 0.2597 0.2597
0.2477 0.2439 0.2004 0.1924 0.1954 0.1718 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40790783
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399933.19387735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03626898
PAW double counting = 61929.94127112 -60309.55829130
entropy T*S EENTRO = 0.00292957
eigenvalues EBANDS = -2554.71472838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62516353 eV
energy without entropy = -416.62809310 energy(sigma->0) = -416.62614006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12420
total energy-change (2. order) :-0.1131923E+00 (-0.1017390E-02)
number of electron 674.0000015 magnetization 1.1934509
augmentation part 200.1603906 magnetization 1.0666833
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.243749 electrons x Angstroem
Tr[quadrupol] -14400.589947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001738 eV
added-field ion interaction 11.690739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43078E-01 rms(broyden)= 0.43075E-01
rms(prec ) = 0.48865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
22.3914 4.5032 2.6902 2.2546 2.2546 1.6492 1.6492 1.2577 1.2577 1.3424
0.9163 0.9163 0.9491 0.7072 0.7072 0.7973 0.7051 0.7051 0.5653 0.5653
0.5136 0.3969 0.3969 0.1235 0.3562 0.3562 0.3115 0.2981 0.2654 0.2597
0.2597 0.2479 0.2434 0.2004 0.1924 0.1954 0.1718 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34118339
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399896.35344320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80412116
PAW double counting = 61938.63426708 -60318.36146071
entropy T*S EENTRO = 0.00268037
eigenvalues EBANDS = -2594.25905985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73835579 eV
energy without entropy = -416.74103615 energy(sigma->0) = -416.73924924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12868
total energy-change (2. order) :-0.8508874E-01 (-0.1417570E-02)
number of electron 674.0000015 magnetization 0.8587695
augmentation part 200.1804680 magnetization 0.6637584
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.359907 electrons x Angstroem
Tr[quadrupol] -14398.288720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003790 eV
added-field ion interaction 9.745156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45714E-01 rms(broyden)= 0.45710E-01
rms(prec ) = 0.48555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
22.5390 6.3727 2.6276 2.6276 2.2065 1.6483 1.6483 1.3022 1.3022 1.2194
1.2194 0.9190 0.9190 0.7072 0.7072 0.7570 0.7156 0.7156 0.5711 0.5711
0.5131 0.3969 0.3969 0.1235 0.3802 0.3802 0.3582 0.3096 0.2974 0.2658
0.2597 0.2597 0.2480 0.2433 0.2004 0.1924 0.1954 0.1718 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39354880
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399853.91218180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63596034
PAW double counting = 61945.64022084 -60325.39456040
entropy T*S EENTRO = 0.00265091
eigenvalues EBANDS = -2634.64243920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82344453 eV
energy without entropy = -416.82609544 energy(sigma->0) = -416.82432816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.6543395E-01 (-0.8907915E-03)
number of electron 674.0000015 magnetization 0.4922444
augmentation part 200.1852848 magnetization 0.3244993
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.410210 electrons x Angstroem
Tr[quadrupol] -14396.991498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004923 eV
added-field ion interaction 8.659362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41659E-01 rms(broyden)= 0.41658E-01
rms(prec ) = 0.44575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
22.8503 7.6476 2.7427 2.7427 2.2063 1.6472 1.6472 1.3417 1.3417 1.1966
1.1966 0.9224 0.9224 0.7072 0.7072 0.7724 0.7272 0.7272 0.5816 0.5816
0.5705 0.5705 0.3969 0.3969 0.1235 0.3630 0.3630 0.3156 0.3035 0.2911
0.2658 0.2596 0.2596 0.2479 0.2433 0.2004 0.1924 0.1954 0.1718 0.1694
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30662114
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399829.32453803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53038764
PAW double counting = 61948.75894906 -60328.50898559
entropy T*S EENTRO = 0.00267027
eigenvalues EBANDS = -2658.10733896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88887848 eV
energy without entropy = -416.89154875 energy(sigma->0) = -416.88976857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.4784833E-01 (-0.3349500E-03)
number of electron 674.0000015 magnetization 0.3285693
augmentation part 200.1833604 magnetization 0.2292238
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.406905 electrons x Angstroem
Tr[quadrupol] -14396.713361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004844 eV
added-field ion interaction 7.375525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32773E-01 rms(broyden)= 0.32773E-01
rms(prec ) = 0.35887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
22.9743 7.9661 2.7429 2.7429 2.2645 1.6468 1.6468 1.3693 1.3693 1.1968
1.1968 0.9262 0.9262 0.7072 0.7072 0.7378 0.7378 0.6916 0.6916 0.5944
0.5525 0.5525 0.3969 0.3969 0.4546 0.1235 0.3554 0.3554 0.3099 0.2991
0.2798 0.2605 0.2605 0.2624 0.2480 0.2434 0.2004 0.1924 0.1954 0.1718
0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02286378
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399824.88805412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47704554
PAW double counting = 61949.22683715 -60328.97845366
entropy T*S EENTRO = 0.00242444
eigenvalues EBANDS = -2661.25274592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93672681 eV
energy without entropy = -416.93915125 energy(sigma->0) = -416.93753496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.2852494E-01 (-0.1343618E-03)
number of electron 674.0000015 magnetization 0.1527988
augmentation part 200.1809522 magnetization 0.0923747
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.397075 electrons x Angstroem
Tr[quadrupol] -14396.730971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004613 eV
added-field ion interaction 7.197355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24914E-01 rms(broyden)= 0.24914E-01
rms(prec ) = 0.27196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
23.1510 8.5151 2.7336 2.7336 2.2823 1.6452 1.6452 1.5613 1.5613 1.2009
1.2009 0.9877 0.9877 0.9337 0.9337 0.7072 0.7072 0.6978 0.6978 0.5652
0.5652 0.5830 0.5830 0.3969 0.3969 0.1235 0.3668 0.3592 0.3424 0.3118
0.2968 0.2651 0.2597 0.2597 0.2535 0.2476 0.2433 0.2004 0.1924 0.1954
0.1718 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84492458
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399825.59492657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45240649
PAW double counting = 61949.73505871 -60329.49299194
entropy T*S EENTRO = 0.00244041
eigenvalues EBANDS = -2660.36551942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96525175 eV
energy without entropy = -416.96769216 energy(sigma->0) = -416.96606522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.5711711E-01 (-0.3273516E-03)
number of electron 674.0000015 magnetization -0.0448187
augmentation part 200.1736063 magnetization -0.0544358
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.375262 electrons x Angstroem
Tr[quadrupol] -14396.790297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004120 eV
added-field ion interaction 6.801966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20731E-01 rms(broyden)= 0.20730E-01
rms(prec ) = 0.22482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
23.4068 9.1649 2.7989 2.7989 1.9621 1.9525 1.9525 1.6449 1.6449 1.2689
1.2689 1.0561 1.0561 0.9201 0.9201 0.7072 0.7072 0.7072 0.7072 0.5713
0.5713 0.5862 0.5862 0.3969 0.3969 0.4699 0.1235 0.3585 0.3585 0.3261
0.3090 0.2954 0.2659 0.2597 0.2597 0.2433 0.2477 0.2464 0.2004 0.1924
0.1954 0.1718 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45002856
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399827.75803884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40374085
PAW double counting = 61951.17129826 -60330.94023181
entropy T*S EENTRO = 0.00233751
eigenvalues EBANDS = -2657.80485936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02236886 eV
energy without entropy = -417.02470637 energy(sigma->0) = -417.02314803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) :-0.4846444E-01 (-0.2667729E-03)
number of electron 674.0000015 magnetization -0.1004396
augmentation part 200.1664767 magnetization -0.0643836
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.353659 electrons x Angstroem
Tr[quadrupol] -14396.871578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003659 eV
added-field ion interaction 7.465590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17631E-01 rms(broyden)= 0.17630E-01
rms(prec ) = 0.19659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
23.5699 8.9012 2.7660 2.2781 2.2781 1.6143 1.6143 1.8599 1.2581 1.2581
0.8528 0.8528 0.8437 0.8437 0.7153 0.7153 0.6579 0.6579 0.5302 0.5302
0.4851 0.1333 0.3781 0.3781 0.3513 0.1656 0.1684 0.1717 0.2021 0.1940
0.1959 0.3088 0.3088 0.3007 0.2863 0.2688 0.2581 0.2473 0.2436 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11411312
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399829.46753339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36483157
PAW double counting = 61949.98845726 -60329.74599641
entropy T*S EENTRO = 0.00228543
eigenvalues EBANDS = -2656.78034688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07083330 eV
energy without entropy = -417.07311874 energy(sigma->0) = -417.07159512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.3287241E-01 (-0.1266253E-03)
number of electron 674.0000015 magnetization -0.0150975
augmentation part 200.1582736 magnetization 0.0293617
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.328256 electrons x Angstroem
Tr[quadrupol] -14397.725429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003152 eV
added-field ion interaction 20.640922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11794E-01
rms(prec ) = 0.14328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
23.3879 10.0177 2.7573 2.4494 2.4494 1.6066 1.6066 1.8633 1.3555 1.3555
0.8523 0.8523 0.8967 0.8967 0.6939 0.6939 0.6826 0.6826 0.5418 0.5418
0.5061 0.4649 0.1332 0.3854 0.3718 0.3542 0.3069 0.3069 0.1656 0.1683
0.1721 0.2020 0.1939 0.1959 0.2952 0.2844 0.2691 0.2582 0.2476 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.28995244
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399836.09565145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37088898
PAW double counting = 61943.20272707 -60322.88929007
entropy T*S EENTRO = 0.00246780
eigenvalues EBANDS = -2663.43815647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10370572 eV
energy without entropy = -417.10617352 energy(sigma->0) = -417.10452832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.3932184E-01 (-0.6091835E-04)
number of electron 674.0000015 magnetization 0.0931734
augmentation part 200.1549532 magnetization 0.1125478
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.318990 electrons x Angstroem
Tr[quadrupol] -14397.966501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002977 eV
added-field ion interaction 25.768711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14771E-01 rms(broyden)= 0.14770E-01
rms(prec ) = 0.20531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
23.1471 10.9006 2.8017 2.5544 2.5544 1.6067 1.6067 1.9393 1.4152 1.4152
0.8688 0.8688 0.9477 0.9477 0.6814 0.6814 0.7277 0.7277 0.6206 0.5301
0.5301 0.4849 0.1263 0.4012 0.3712 0.3490 0.3337 0.3337 0.1656 0.1687
0.1719 0.2016 0.1933 0.1958 0.2954 0.2954 0.2756 0.2699 0.2583 0.2476
0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.41791686
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399836.43145437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33850839
PAW double counting = 61942.31571377 -60321.98802339
entropy T*S EENTRO = 0.00244526
eigenvalues EBANDS = -2668.25149007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14302756 eV
energy without entropy = -417.14547282 energy(sigma->0) = -417.14384265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.3204212E-01 (-0.4203763E-04)
number of electron 674.0000015 magnetization 0.0698044
augmentation part 200.1523355 magnetization 0.0582398
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.310943 electrons x Angstroem
Tr[quadrupol] -14397.614529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002829 eV
added-field ion interaction 17.696782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12033E-01 rms(broyden)= 0.12032E-01
rms(prec ) = 0.16271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
23.1479 11.1681 2.8396 2.5522 2.5522 1.6059 1.6059 2.0355 1.5383 1.5383
0.8697 0.8697 0.9394 0.9394 0.9467 0.6834 0.6834 0.7007 0.6012 0.5284
0.5284 0.5561 0.4830 0.1227 0.3797 0.3624 0.3624 0.1656 0.1689 0.1718
0.2016 0.1933 0.1958 0.3256 0.3106 0.3002 0.2909 0.2703 0.2703 0.2586
0.2476 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.34613573
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399837.99451757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31521353
PAW double counting = 61941.35754551 -60321.01522063
entropy T*S EENTRO = 0.00249658
eigenvalues EBANDS = -2658.64007883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17506968 eV
energy without entropy = -417.17756626 energy(sigma->0) = -417.17590187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) :-0.1128793E-01 (-0.1396662E-04)
number of electron 674.0000015 magnetization 0.0015777
augmentation part 200.1525462 magnetization -0.0108725
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.298669 electrons x Angstroem
Tr[quadrupol] -14397.527663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction 13.433730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10051E-01 rms(broyden)= 0.10051E-01
rms(prec ) = 0.14265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
23.2009 11.3827 2.8690 2.5802 2.5802 2.2268 1.5933 1.5933 1.5547 1.5547
1.2212 0.8706 0.8706 0.9122 0.9122 0.6865 0.6865 0.6947 0.6947 0.6076
0.5267 0.5267 0.4787 0.4787 0.1243 0.3788 0.3633 0.3633 0.1656 0.1688
0.1717 0.2018 0.1938 0.1959 0.3088 0.3088 0.2996 0.2885 0.2685 0.2685
0.2586 0.2476 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.08330287
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399840.08501565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30752909
PAW double counting = 61939.84584466 -60319.49972162
entropy T*S EENTRO = 0.00251027
eigenvalues EBANDS = -2652.29416321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18635760 eV
energy without entropy = -417.18886787 energy(sigma->0) = -417.18719436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9605
total energy-change (2. order) :-0.4432860E-02 (-0.9568921E-05)
number of electron 674.0000015 magnetization 0.0181359
augmentation part 200.1541858 magnetization 0.0192770
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.288206 electrons x Angstroem
Tr[quadrupol] -14397.539195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002430 eV
added-field ion interaction 11.243297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80182E-02 rms(broyden)= 0.80180E-02
rms(prec ) = 0.11684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
16.7740 8.9400 2.5231 2.5231 2.5523 2.2684 1.6794 1.6794 1.2727 1.2727
0.7842 0.7842 0.8436 0.8436 0.8483 0.6457 0.6457 0.5666 0.5666 0.5815
0.4016 0.4016 0.3776 0.3567 0.1461 0.3375 0.1750 0.1658 0.1694 0.1948
0.2000 0.2196 0.3094 0.2985 0.2932 0.2753 0.2643 0.2527 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.89304887
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399841.83533221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30304723
PAW double counting = 61938.80622555 -60318.46544351
entropy T*S EENTRO = 0.00256675
eigenvalues EBANDS = -2648.34825912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19079046 eV
energy without entropy = -417.19335721 energy(sigma->0) = -417.19164604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9297
total energy-change (2. order) : 0.1349379E-02 (-0.6855095E-05)
number of electron 674.0000015 magnetization 0.0140600
augmentation part 200.1562915 magnetization 0.0138863
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.288022 electrons x Angstroem
Tr[quadrupol] -14398.031555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction 19.829693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31907E-02 rms(broyden)= 0.31898E-02
rms(prec ) = 0.34255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
16.8639 9.9066 2.9153 2.5841 2.2702 2.2702 1.6919 1.6919 1.2363 1.2363
0.9828 0.9828 0.7818 0.7818 0.8880 0.6854 0.6211 0.6211 0.5728 0.5728
0.4641 0.1229 0.3978 0.3978 0.3564 0.3564 0.3356 0.1657 0.1724 0.1691
0.3134 0.2001 0.1949 0.2202 0.2956 0.2930 0.2664 0.2572 0.2529 0.2435
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.47944832
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399842.77866298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30602594
PAW double counting = 61938.73314655 -60318.39873603
entropy T*S EENTRO = 0.00263417
eigenvalues EBANDS = -2655.98665304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18944108 eV
energy without entropy = -417.19207526 energy(sigma->0) = -417.19031914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8254
total energy-change (2. order) :-0.2961246E-02 (-0.5175644E-05)
number of electron 674.0000015 magnetization 0.0050508
augmentation part 200.1554659 magnetization 0.0064736
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.281983 electrons x Angstroem
Tr[quadrupol] -14398.280776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002326 eV
added-field ion interaction 23.620555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25950E-02 rms(broyden)= 0.25948E-02
rms(prec ) = 0.31302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
16.8631 10.4985 3.1462 2.5727 2.2105 2.2105 1.7472 1.7472 1.5878 1.1173
1.1173 0.7760 0.7760 0.9131 0.9131 0.7629 0.6263 0.6263 0.5900 0.5900
0.5210 0.4444 0.1223 0.3943 0.3943 0.3753 0.1723 0.1657 0.1691 0.3448
0.3307 0.1951 0.1999 0.3087 0.2206 0.2949 0.2926 0.2664 0.2543 0.2525
0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.27041134
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399843.84668177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30521481
PAW double counting = 61938.85800180 -60318.52443976
entropy T*S EENTRO = 0.00258106
eigenvalues EBANDS = -2658.71084580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19240233 eV
energy without entropy = -417.19498339 energy(sigma->0) = -417.19326268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7687
total energy-change (2. order) :-0.1045151E-02 (-0.2940108E-05)
number of electron 674.0000015 magnetization -0.0152559
augmentation part 200.1551001 magnetization -0.0128349
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.278503 electrons x Angstroem
Tr[quadrupol] -14398.395889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002269 eV
added-field ion interaction 24.991002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18284E-02 rms(broyden)= 0.18282E-02
rms(prec ) = 0.22805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
16.9849 10.7495 3.2788 2.6051 1.7653 1.7653 2.1190 2.1190 2.0682 1.1822
1.1822 0.7806 0.7806 0.9027 0.9027 0.7808 0.7808 0.6491 0.5837 0.5837
0.5366 0.5366 0.1190 0.3908 0.3846 0.3846 0.1657 0.1722 0.1691 0.3583
0.1951 0.1998 0.3420 0.2205 0.3183 0.3091 0.2904 0.2930 0.2664 0.2537
0.2435 0.2435 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.64091552
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399844.66634451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30626140
PAW double counting = 61938.99328355 -60318.65966276
entropy T*S EENTRO = 0.00257825
eigenvalues EBANDS = -2659.26383492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19344748 eV
energy without entropy = -417.19602573 energy(sigma->0) = -417.19430690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7580
total energy-change (2. order) :-0.9388472E-03 (-0.3131424E-05)
number of electron 674.0000015 magnetization -0.0161212
augmentation part 200.1555764 magnetization -0.0101141
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.275471 electrons x Angstroem
Tr[quadrupol] -14398.511939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002220 eV
added-field ion interaction 26.362729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13510E-02 rms(broyden)= 0.13507E-02
rms(prec ) = 0.14609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
16.9772 11.0145 3.4359 1.7737 1.7737 2.5831 2.2911 2.1334 2.1334 1.1787
1.1787 1.1951 0.7818 0.7818 0.8660 0.8294 0.8294 0.5807 0.5807 0.6059
0.5989 0.5989 0.4728 0.1098 0.3983 0.3983 0.1657 0.1726 0.1691 0.3631
0.3440 0.3440 0.1951 0.1999 0.2205 0.3092 0.3010 0.2930 0.2846 0.2662
0.2535 0.2435 0.2435 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01269169
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399845.35435876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30641262
PAW double counting = 61939.13469460 -60318.80306204
entropy T*S EENTRO = 0.00259341
eigenvalues EBANDS = -2659.94671383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19438633 eV
energy without entropy = -417.19697973 energy(sigma->0) = -417.19525080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6907
total energy-change (2. order) :-0.6668804E-03 (-0.1367926E-05)
number of electron 674.0000015 magnetization -0.0055870
augmentation part 200.1558064 magnetization 0.0000837
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.274116 electrons x Angstroem
Tr[quadrupol] -14398.521407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002198 eV
added-field ion interaction 26.233026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11262E-02 rms(broyden)= 0.11259E-02
rms(prec ) = 0.13022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
12.1181 9.5278 3.1263 2.5174 2.1028 2.1028 1.5377 1.5377 1.7993 1.2222
1.1829 0.8190 0.8190 0.8325 0.6633 0.6633 0.5990 0.5990 0.5829 0.4660
0.4660 0.1153 0.4181 0.3928 0.1657 0.1689 0.1718 0.1951 0.3539 0.3431
0.3285 0.3038 0.2930 0.2866 0.2728 0.2644 0.2423 0.2423 0.2461 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.88301003
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399845.60632367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30640483
PAW double counting = 61939.29854996 -60318.96774491
entropy T*S EENTRO = 0.00259639
eigenvalues EBANDS = -2659.56490182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19505321 eV
energy without entropy = -417.19764960 energy(sigma->0) = -417.19591867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6618
total energy-change (2. order) :-0.4399770E-03 (-0.7637143E-06)
number of electron 674.0000015 magnetization -0.0011789
augmentation part 200.1555925 magnetization 0.0013133
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.273262 electrons x Angstroem
Tr[quadrupol] -14398.521584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002185 eV
added-field ion interaction 26.151293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77836E-03 rms(broyden)= 0.77796E-03
rms(prec ) = 0.92957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
12.3431 9.7089 3.0607 2.5281 2.1663 2.1124 2.1124 1.5485 1.5485 1.2106
1.2106 0.8144 0.8144 0.8714 0.6928 0.5969 0.5969 0.6191 0.6191 0.5317
0.4603 0.4603 0.1201 0.3929 0.1658 0.1703 0.1690 0.1952 0.3592 0.3504
0.3323 0.3240 0.3001 0.2886 0.2921 0.2700 0.2641 0.2503 0.2426 0.2426
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.80129097
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399845.75217160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30689462
PAW double counting = 61939.40203693 -60319.07015192
entropy T*S EENTRO = 0.00258789
eigenvalues EBANDS = -2659.33933606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19549319 eV
energy without entropy = -417.19808108 energy(sigma->0) = -417.19635582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.2866191E-03 (-0.4308532E-06)
number of electron 674.0000015 magnetization -0.0016088
augmentation part 200.1555806 magnetization -0.0003951
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.273057 electrons x Angstroem
Tr[quadrupol] -14398.478869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002181 eV
added-field ion interaction 25.317004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49403E-03 rms(broyden)= 0.49350E-03
rms(prec ) = 0.60273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
12.3420 9.7087 3.4100 2.5084 2.1321 2.1321 2.1497 1.5510 1.5510 1.5263
1.1831 0.9770 0.8171 0.8171 0.8316 0.5977 0.5977 0.6401 0.6401 0.5658
0.4802 0.4802 0.1182 0.3950 0.3950 0.1658 0.1701 0.1694 0.1952 0.3541
0.2216 0.3389 0.3276 0.2428 0.2428 0.2486 0.2572 0.2657 0.3038 0.2813
0.2932 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.96700490
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399845.74501290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30669630
PAW double counting = 61939.49178194 -60319.15972639
entropy T*S EENTRO = 0.00259581
eigenvalues EBANDS = -2658.51247546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19577980 eV
energy without entropy = -417.19837561 energy(sigma->0) = -417.19664507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.1703728E-03 (-0.2596629E-06)
number of electron 674.0000015 magnetization -0.0019110
augmentation part 200.1555620 magnetization -0.0009399
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.271908 electrons x Angstroem
Tr[quadrupol] -14398.491237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction 25.210477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30746E-03 rms(broyden)= 0.30663E-03
rms(prec ) = 0.34483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
12.3311 9.7226 3.8294 2.6024 1.5465 1.5465 2.1923 2.1923 2.0725 1.7386
1.2377 1.0345 0.8204 0.8204 0.8281 0.6117 0.6117 0.6204 0.6204 0.5895
0.4995 0.4604 0.4604 0.1077 0.3948 0.3760 0.1657 0.1703 0.1693 0.1951
0.3541 0.3372 0.3292 0.2175 0.3002 0.2926 0.2901 0.2788 0.2659 0.2557
0.2499 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.86049630
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.05441143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30705826
PAW double counting = 61939.49064754 -60319.15876279
entropy T*S EENTRO = 0.00258997
eigenvalues EBANDS = -2658.09692401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19595018 eV
energy without entropy = -417.19854014 energy(sigma->0) = -417.19681350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3598
total energy-change (2. order) :-0.5598791E-04 (-0.1161976E-06)
number of electron 674.0000015 magnetization -0.0003138
augmentation part 200.1555598 magnetization 0.0006362
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.271513 electrons x Angstroem
Tr[quadrupol] -14398.290765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002157 eV
added-field ion interaction 21.123312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24130E-03 rms(broyden)= 0.24025E-03
rms(prec ) = 0.27308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
12.3295 9.8266 3.9172 2.6022 1.5669 1.5669 2.2272 2.2272 1.9877 1.9877
1.2395 1.0578 0.8214 0.8214 0.8150 0.8150 0.6833 0.6097 0.6097 0.6165
0.5413 0.1106 0.4604 0.4604 0.1658 0.1697 0.1697 0.3944 0.1945 0.2100
0.3806 0.3563 0.3563 0.3357 0.2431 0.2431 0.2501 0.2554 0.2674 0.2787
0.2886 0.2886 0.2986 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.77333808
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.18636127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30727752
PAW double counting = 61939.47614731 -60319.14425150
entropy T*S EENTRO = 0.00259583
eigenvalues EBANDS = -2653.87810811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19600616 eV
energy without entropy = -417.19860200 energy(sigma->0) = -417.19687144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.6961257E-04 (-0.7361680E-07)
number of electron 674.0000015 magnetization -0.0015124
augmentation part 200.1555224 magnetization -0.0009768
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.271190 electrons x Angstroem
Tr[quadrupol] -14398.252211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002152 eV
added-field ion interaction 20.289110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22760E-03 rms(broyden)= 0.22648E-03
rms(prec ) = 0.29159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
11.2136 8.5027 3.9522 2.3186 2.3186 2.2123 1.9319 1.7402 0.8944 0.8944
1.1931 1.0309 0.8091 0.8091 0.8245 0.7601 0.6355 0.6355 0.5666 0.5666
0.4923 0.1015 0.4026 0.3971 0.1659 0.1687 0.3618 0.3535 0.3309 0.1939
0.3071 0.2962 0.2850 0.2209 0.2262 0.2666 0.2593 0.2517 0.2447 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.93914105
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.26199445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30739625
PAW double counting = 61939.44140404 -60319.10930919
entropy T*S EENTRO = 0.00259295
eigenvalues EBANDS = -2652.96866240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19607578 eV
energy without entropy = -417.19866873 energy(sigma->0) = -417.19694009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.6074408E-04 (-0.6353024E-07)
number of electron 674.0000015 magnetization -0.0000438
augmentation part 200.1555319 magnetization 0.0006519
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.270852 electrons x Angstroem
Tr[quadrupol] -14398.255043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002146 eV
added-field ion interaction 20.263822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24036E-03 rms(broyden)= 0.23931E-03
rms(prec ) = 0.31060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
11.2634 8.6059 4.1208 2.2940 2.2940 2.3204 2.0694 1.7731 0.8914 0.8914
1.2205 1.0539 0.8041 0.8041 0.8258 0.7541 0.6444 0.6444 0.5909 0.5909
0.1005 0.4947 0.1659 0.1687 0.4060 0.3937 0.3783 0.3613 0.3526 0.1940
0.3270 0.3030 0.2940 0.2862 0.2177 0.2250 0.2663 0.2586 0.2362 0.2448
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.91385853
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.32997212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30742633
PAW double counting = 61939.38259241 -60319.05038064
entropy T*S EENTRO = 0.00259382
eigenvalues EBANDS = -2652.87561083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19613652 eV
energy without entropy = -417.19873034 energy(sigma->0) = -417.19700113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.1913984E-04 (-0.2419097E-07)
number of electron 674.0000015 magnetization -0.0010760
augmentation part 200.1555048 magnetization -0.0007042
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.270753 electrons x Angstroem
Tr[quadrupol] -14398.256028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002145 eV
added-field ion interaction 20.256380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18860E-03 rms(broyden)= 0.18726E-03
rms(prec ) = 0.25560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
11.2877 8.5997 4.3248 2.5159 2.2893 2.2893 1.9702 1.7807 1.3398 0.9165
0.9165 1.0456 0.8060 0.8060 0.9110 0.8098 0.7312 0.6385 0.6385 0.5613
0.5613 0.4753 0.1034 0.3988 0.3988 0.1658 0.1687 0.3622 0.3535 0.1937
0.3341 0.3095 0.2120 0.2237 0.2967 0.2855 0.2329 0.2444 0.2496 0.2681
0.2593 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.90641782
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.36203152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30751692
PAW double counting = 61939.38002995 -60319.04776200
entropy T*S EENTRO = 0.00259496
eigenvalues EBANDS = -2652.83627777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19615566 eV
energy without entropy = -417.19875062 energy(sigma->0) = -417.19702065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.2869632E-04 (-0.2724370E-07)
number of electron 674.0000015 magnetization -0.0023175
augmentation part 200.1555148 magnetization -0.0018358
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.270604 electrons x Angstroem
Tr[quadrupol] -14398.257809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002142 eV
added-field ion interaction 20.245273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11640E-03 rms(broyden)= 0.11422E-03
rms(prec ) = 0.13692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
11.3757 8.7068 4.5890 2.8685 2.3518 2.3518 2.0336 1.7986 1.5348 0.9072
0.9072 1.0692 1.0692 0.8068 0.8068 0.8411 0.7181 0.6584 0.6584 0.5455
0.5455 0.4979 0.1092 0.4637 0.3986 0.3986 0.1658 0.1685 0.3592 0.3536
0.1920 0.3343 0.2037 0.3096 0.2235 0.2963 0.2839 0.2327 0.2678 0.2443
0.2489 0.2601 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.89531304
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.40282385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30755028
PAW double counting = 61939.35470029 -60319.02244261
entropy T*S EENTRO = 0.00259316
eigenvalues EBANDS = -2652.78443065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19618436 eV
energy without entropy = -417.19877752 energy(sigma->0) = -417.19704875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.3002380E-04 (-0.3430597E-07)
number of electron 674.0000015 magnetization -0.0025669
augmentation part 200.1555313 magnetization -0.0018877
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.270423 electrons x Angstroem
Tr[quadrupol] -14398.258875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002139 eV
added-field ion interaction 20.231728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13763E-03 rms(broyden)= 0.13579E-03
rms(prec ) = 0.15646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
11.4264 8.7453 4.8897 3.0504 2.3779 2.3779 2.0873 1.7918 1.6031 0.9351
0.9351 1.1215 1.0587 0.8124 0.8124 0.8618 0.7329 0.7329 0.6566 0.6566
0.5585 0.5585 0.1067 0.4697 0.4072 0.3964 0.1658 0.1684 0.1919 0.3706
0.3504 0.3504 0.3345 0.2034 0.3115 0.2197 0.2960 0.2340 0.2816 0.2673
0.2443 0.2596 0.2532 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.88177103
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.43345375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30755139
PAW double counting = 61939.32801438 -60318.99583651
entropy T*S EENTRO = 0.00259434
eigenvalues EBANDS = -2652.74021125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19621438 eV
energy without entropy = -417.19880873 energy(sigma->0) = -417.19707916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.1657961E-04 (-0.1933192E-07)
number of electron 674.0000015 magnetization -0.0004980
augmentation part 200.1555490 magnetization 0.0002401
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.270481 electrons x Angstroem
Tr[quadrupol] -14397.850641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002140 eV
added-field ion interaction 12.165884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17506E-03 rms(broyden)= 0.17361E-03
rms(prec ) = 0.22058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
10.4678 5.8076 4.0691 2.9971 2.3251 2.3251 1.9140 1.6707 1.2369 1.2369
1.0184 0.9816 0.8456 0.7806 0.7806 0.6991 0.0737 0.5900 0.5900 0.5569
0.5221 0.4162 0.1686 0.1655 0.3893 0.3922 0.3612 0.3437 0.2028 0.3124
0.3008 0.3008 0.2261 0.2834 0.2802 0.2547 0.2547 0.2572 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81592575
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.45404176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30754040
PAW double counting = 61939.32471639 -60318.99266195
entropy T*S EENTRO = 0.00259497
eigenvalues EBANDS = -2644.65366075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19623096 eV
energy without entropy = -417.19882594 energy(sigma->0) = -417.19709595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.6772432E-05 (-0.1193400E-07)
number of electron 674.0000015 magnetization -0.0004980
augmentation part 200.1555490 magnetization 0.0002401
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.270509 electrons x Angstroem
Tr[quadrupol] -14397.686551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002141 eV
added-field ion interaction 8.938741 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58878275
Ewald energy TEWEN = 350030.50272267
-Hartree energ DENC = -399846.45465098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30760332
PAW double counting = 61939.33718343 -60319.00504606
entropy T*S EENTRO = 0.00259435
eigenvalues EBANDS = -2641.42604699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19622419 eV
energy without entropy = -417.19881854 energy(sigma->0) = -417.19708897
--------------------------------------------------------------------------------------------------------
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 -74.0335 2 -74.0322 3 -74.0342 4 -74.0309 5 -74.0282
6 -74.0131 7 -74.0312 8 -74.0282 9 -74.0144 10 -74.0290
11 -74.0315 12 -74.0301 13 -74.0139 14 -74.0281 15 -74.0283
16 -74.0133 17 -74.5380 18 -74.5305 19 -74.5380 20 -74.5213
21 -74.5363 22 -74.5220 23 -74.5318 24 -74.5018 25 -74.5371
26 -74.5394 27 -74.5236 28 -74.5088 29 -74.5520 30 -74.5471
31 -74.5048 32 -74.5479 33 -74.5016 34 -74.4944 35 -74.5155
36 -74.5063 37 -74.5039 38 -74.5092 39 -74.5100 40 -74.5037
41 -74.5040 42 -74.5124 43 -74.5100 44 -74.5092 45 -74.5077
46 -74.5134 47 -74.5096 48 -74.5018 49 -74.0433 50 -73.9782
51 -74.3143 52 -73.9859 53 -73.9803 54 -73.9999 55 -73.9746
56 -74.0154 57 -73.9792 58 -73.9799 59 -73.9959 60 -74.0098
61 -74.0088 62 -73.9938 63 -74.0160 64 -74.0084 65 -41.5882
66 -41.4445 67 -40.1605 68 -40.8186 69 -78.2711 70 -77.3650
71 -75.7646 72 -75.7756 73 -94.1741
E-fermi : -0.3406 XC(G=0): -5.1562 alpha+bet : -5.3705
Fermi energy: -0.3405713727
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1415 1.00000
2 -22.2904 1.00000
3 -21.7172 1.00000
4 -20.0821 1.00000
5 -10.5881 1.00000
6 -10.3036 1.00000
7 -9.9690 1.00000
8 -9.7511 1.00000
9 -8.6148 1.00000
10 -8.1395 1.00000
11 -8.1345 1.00000
12 -8.1332 1.00000
13 -8.1290 1.00000
14 -8.1227 1.00000
15 -8.1215 1.00000
16 -7.7939 1.00000
17 -7.4860 1.00000
18 -7.4351 1.00000
19 -7.2265 1.00000
20 -7.1989 1.00000
21 -7.1949 1.00000
22 -7.1383 1.00000
23 -7.0555 1.00000
24 -7.0527 1.00000
25 -7.0517 1.00000
26 -7.0449 1.00000
27 -7.0430 1.00000
28 -7.0416 1.00000
29 -7.0399 1.00000
30 -7.0382 1.00000
31 -6.8724 1.00000
32 -6.5936 1.00000
33 -6.5905 1.00000
34 -6.5832 1.00000
35 -6.3019 1.00000
36 -6.2963 1.00000
37 -6.2957 1.00000
38 -6.2888 1.00000
39 -6.2876 1.00000
40 -6.2866 1.00000
41 -6.2851 1.00000
42 -6.2813 1.00000
43 -6.2805 1.00000
44 -6.2792 1.00000
45 -6.2786 1.00000
46 -6.2774 1.00000
47 -6.2756 1.00000
48 -6.2741 1.00000
49 -6.2702 1.00000
50 -6.1956 1.00000
51 -6.1891 1.00000
52 -6.1860 1.00000
53 -6.1535 1.00000
54 -6.1440 1.00000
55 -6.1328 1.00000
56 -6.1285 1.00000
57 -6.1242 1.00000
58 -6.1207 1.00000
59 -6.0375 1.00000
60 -5.9428 1.00000
61 -5.9308 1.00000
62 -5.9271 1.00000
63 -5.9248 1.00000
64 -5.9199 1.00000
65 -5.9128 1.00000
66 -5.8863 1.00000
67 -5.8106 1.00000
68 -5.8047 1.00000
69 -5.8012 1.00000
70 -5.8001 1.00000
71 -5.7976 1.00000
72 -5.7956 1.00000
73 -5.7119 1.00000
74 -5.4606 1.00000
75 -5.4537 1.00000
76 -5.4518 1.00000
77 -5.4505 1.00000
78 -5.4491 1.00000
79 -5.4465 1.00000
80 -5.3900 1.00000
81 -5.3682 1.00000
82 -5.3632 1.00000
83 -5.3068 1.00000
84 -5.3004 1.00000
85 -5.2968 1.00000
86 -5.2967 1.00000
87 -5.2958 1.00000
88 -5.2740 1.00000
89 -5.2607 1.00000
90 -5.2597 1.00000
91 -5.2553 1.00000
92 -5.2525 1.00000
93 -5.2483 1.00000
94 -5.2453 1.00000
95 -4.9696 1.00000
96 -4.8647 1.00000
97 -4.8529 1.00000
98 -4.8501 1.00000
99 -4.8469 1.00000
100 -4.8409 1.00000
101 -4.8146 1.00000
102 -4.7966 1.00000
103 -4.7952 1.00000
104 -4.7894 1.00000
105 -4.7871 1.00000
106 -4.7851 1.00000
107 -4.7841 1.00000
108 -4.7829 1.00000
109 -4.7783 1.00000
110 -4.7782 1.00000
111 -4.7745 1.00000
112 -4.7712 1.00000
113 -4.7254 1.00000
114 -4.6468 1.00000
115 -4.6415 1.00000
116 -4.6373 1.00000
117 -4.6349 1.00000
118 -4.6326 1.00000
119 -4.5667 1.00000
120 -4.3692 1.00000
121 -4.3581 1.00000
122 -4.3541 1.00000
123 -4.3510 1.00000
124 -4.3466 1.00000
125 -4.3442 1.00000
126 -4.3420 1.00000
127 -4.3396 1.00000
128 -4.3073 1.00000
129 -4.2540 1.00000
130 -4.2502 1.00000
131 -4.2386 1.00000
132 -4.2154 1.00000
133 -4.2035 1.00000
134 -4.1928 1.00000
135 -4.1883 1.00000
136 -4.1851 1.00000
137 -4.1827 1.00000
138 -4.1755 1.00000
139 -4.1163 1.00000
140 -4.0440 1.00000
141 -4.0388 1.00000
142 -4.0331 1.00000
143 -4.0315 1.00000
144 -4.0293 1.00000
145 -4.0251 1.00000
146 -4.0216 1.00000
147 -4.0157 1.00000
148 -3.9987 1.00000
149 -3.9130 1.00000
150 -3.9109 1.00000
151 -3.8161 1.00000
152 -3.8124 1.00000
153 -3.8077 1.00000
154 -3.8055 1.00000
155 -3.8013 1.00000
156 -3.7850 1.00000
157 -3.7323 1.00000
158 -3.7252 1.00000
159 -3.7216 1.00000
160 -3.5754 1.00000
161 -3.5614 1.00000
162 -3.5610 1.00000
163 -3.5583 1.00000
164 -3.5554 1.00000
165 -3.5466 1.00000
166 -3.4842 1.00000
167 -3.4723 1.00000
168 -3.4679 1.00000
169 -3.4650 1.00000
170 -3.4540 1.00000
171 -3.4487 1.00000
172 -3.4452 1.00000
173 -3.4426 1.00000
174 -3.3992 1.00000
175 -3.3948 1.00000
176 -3.3834 1.00000
177 -3.3748 1.00000
178 -3.3698 1.00000
179 -3.3688 1.00000
180 -3.3664 1.00000
181 -3.3650 1.00000
182 -3.3621 1.00000
183 -3.3599 1.00000
184 -3.3590 1.00000
185 -3.3586 1.00000
186 -3.3559 1.00000
187 -3.3507 1.00000
188 -3.3488 1.00000
189 -3.3442 1.00000
190 -3.3439 1.00000
191 -3.3406 1.00000
192 -3.3379 1.00000
193 -3.3224 1.00000
194 -3.2275 1.00000
195 -3.2251 1.00000
196 -3.2170 1.00000
197 -3.2145 1.00000
198 -3.2109 1.00000
199 -3.2083 1.00000
200 -3.1646 1.00000
201 -3.1641 1.00000
202 -3.1580 1.00000
203 -3.1484 1.00000
204 -3.1425 1.00000
205 -3.1252 1.00000
206 -3.1092 1.00000
207 -3.0703 1.00000
208 -3.0659 1.00000
209 -3.0640 1.00000
210 -3.0433 1.00000
211 -3.0396 1.00000
212 -3.0352 1.00000
213 -3.0187 1.00000
214 -3.0176 1.00000
215 -2.9793 1.00000
216 -2.9451 1.00000
217 -2.6643 1.00000
218 -2.6598 1.00000
219 -2.6588 1.00000
220 -2.6575 1.00000
221 -2.6549 1.00000
222 -2.6493 1.00000
223 -2.5824 1.00000
224 -2.5811 1.00000
225 -2.5782 1.00000
226 -2.5751 1.00000
227 -2.5742 1.00000
228 -2.5707 1.00000
229 -2.5534 1.00000
230 -2.5498 1.00000
231 -2.5451 1.00000
232 -2.5111 1.00000
233 -2.4733 1.00000
234 -2.4640 1.00000
235 -2.4388 1.00000
236 -2.3963 1.00000
237 -2.3922 1.00000
238 -2.3860 1.00000
239 -2.3846 1.00000
240 -2.3818 1.00000
241 -2.3729 1.00000
242 -2.3016 1.00000
243 -2.2853 1.00000
244 -2.2808 1.00000
245 -2.2762 1.00000
246 -2.2739 1.00000
247 -2.1804 1.00000
248 -2.0199 1.00000
249 -2.0118 1.00000
250 -2.0090 1.00000
251 -1.9907 1.00000
252 -1.9899 1.00000
253 -1.9883 1.00000
254 -1.9417 1.00000
255 -1.9267 1.00000
256 -1.9213 1.00000
257 -1.9100 1.00000
258 -1.8979 1.00000
259 -1.8937 1.00000
260 -1.8921 1.00000
261 -1.8908 1.00000
262 -1.8621 1.00000
263 -1.8610 1.00000
264 -1.8584 1.00000
265 -1.8563 1.00000
266 -1.8550 1.00000
267 -1.8498 1.00000
268 -1.7158 1.00000
269 -1.7127 1.00000
270 -1.7043 1.00000
271 -1.7038 1.00000
272 -1.6902 1.00000
273 -1.6732 1.00000
274 -1.6713 1.00000
275 -1.6291 1.00000
276 -1.6177 1.00000
277 -1.6130 1.00000
278 -1.6094 1.00000
279 -1.5899 1.00000
280 -1.5701 1.00000
281 -1.5679 1.00000
282 -1.5594 1.00000
283 -1.5561 1.00000
284 -1.5542 1.00000
285 -1.5519 1.00000
286 -1.5466 1.00000
287 -1.4526 1.00000
288 -1.4223 1.00000
289 -1.4219 1.00000
290 -1.4087 1.00000
291 -1.4063 1.00000
292 -1.4026 1.00000
293 -1.4005 1.00000
294 -1.3731 1.00000
295 -1.3062 1.00000
296 -1.3018 1.00000
297 -1.2896 1.00000
298 -1.1134 1.00000
299 -1.1082 1.00000
300 -1.0824 1.00000
301 -0.9127 1.00000
302 -0.9038 1.00000
303 -0.8828 1.00000
304 -0.8766 1.00000
305 -0.8739 1.00000
306 -0.8703 1.00000
307 -0.8281 1.00000
308 -0.8260 1.00000
309 -0.7933 1.00000
310 -0.6878 1.00000
311 -0.6811 1.00000
312 -0.6773 1.00000
313 -0.6721 1.00000
314 -0.6691 1.00000
315 -0.6046 1.00000
316 -0.5764 1.00000
317 -0.5671 1.00000
318 -0.5039 1.00002
319 -0.4794 1.00031
320 -0.4773 1.00038
321 -0.4699 1.00078
322 -0.3727 0.93844
323 -0.3625 0.83501
324 -0.3178 0.15592
325 -0.3149 0.12315
326 -0.3011 0.01279
327 -0.2997 0.00584
328 -0.2983 -0.00079
329 -0.2958 -0.01046
330 -0.2954 -0.01183
331 -0.2921 -0.02162
332 -0.2897 -0.02680
333 -0.2889 -0.02824
334 -0.2877 -0.03008
335 -0.2696 -0.03106
336 -0.2537 -0.01696
337 -0.2508 -0.01464
338 -0.2482 -0.01268
339 -0.0995 -0.00000
340 -0.0958 -0.00000
341 -0.0828 -0.00000
342 -0.0746 -0.00000
343 -0.0730 -0.00000
344 -0.0704 -0.00000
345 -0.0664 -0.00000
346 -0.0662 -0.00000
347 -0.0481 -0.00000
348 -0.0467 -0.00000
349 -0.0424 -0.00000
350 -0.0387 -0.00000
351 -0.0362 -0.00000
352 -0.0336 -0.00000
353 0.0999 -0.00000
354 0.2212 -0.00000
355 0.2233 -0.00000
356 0.2273 -0.00000
357 0.2491 -0.00000
358 0.2510 -0.00000
359 0.2619 -0.00000
360 0.3626 -0.00000
361 0.5961 -0.00000
362 0.6004 -0.00000
363 0.6533 -0.00000
364 1.7103 0.00000
365 1.7115 0.00000
366 1.7132 0.00000
367 1.7156 0.00000
368 1.7168 0.00000
369 1.7174 0.00000
370 1.9137 0.00000
371 1.9990 0.00000
372 2.0270 0.00000
373 2.0364 0.00000
374 2.0495 0.00000
375 2.0527 0.00000
376 2.0622 0.00000
377 2.0663 0.00000
378 2.1750 0.00000
379 2.2308 0.00000
380 2.2332 0.00000
381 2.2415 0.00000
382 2.2493 0.00000
383 2.2556 0.00000
384 2.2780 0.00000
385 2.3464 0.00000
386 2.3834 0.00000
387 2.3972 0.00000
388 2.4303 0.00000
389 2.7294 0.00000
390 2.7359 0.00000
391 2.7414 0.00000
392 3.3371 0.00000
393 3.3613 0.00000
394 3.3659 0.00000
395 3.3734 0.00000
396 3.3881 0.00000
397 3.4744 0.00000
398 4.0683 0.00000
399 4.1706 0.00000
400 4.2463 0.00000
401 4.3469 0.00000
402 4.3721 0.00000
403 4.4390 0.00000
404 4.6447 0.00000
405 5.1077 0.00000
406 5.1626 0.00000
407 5.1893 0.00000
408 5.2056 0.00000
409 5.2307 0.00000
410 5.2460 0.00000
411 5.2517 0.00000
412 5.3289 0.00000
413 5.4386 0.00000
414 5.6010 0.00000
415 5.6260 0.00000
416 5.6981 0.00000
417 5.7219 0.00000
418 5.7529 0.00000
419 5.7770 0.00000
420 5.8991 0.00000
421 5.9449 0.00000
422 6.0133 0.00000
423 6.0777 0.00000
424 6.1922 0.00000
425 6.2336 0.00000
426 6.2855 0.00000
427 6.3028 0.00000
428 6.3555 0.00000
429 6.3727 0.00000
430 6.5178 0.00000
431 6.6913 0.00000
432 6.7776 0.00000
433 6.8018 0.00000
434 6.8433 0.00000
435 6.8743 0.00000
436 6.9205 0.00000
437 7.0062 0.00000
438 7.0295 0.00000
439 7.0371 0.00000
440 7.0436 0.00000
441 7.0743 0.00000
442 7.1619 0.00000
443 7.2384 0.00000
444 7.2691 0.00000
445 7.3658 0.00000
446 7.3930 0.00000
447 7.4333 0.00000
448 7.4833 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1414 1.00000
2 -22.2903 1.00000
3 -21.7170 1.00000
4 -20.0820 1.00000
5 -10.5879 1.00000
6 -10.3034 1.00000
7 -9.7532 1.00000
8 -9.7233 1.00000
9 -9.0459 1.00000
10 -8.4380 1.00000
11 -8.4351 1.00000
12 -8.3754 1.00000
13 -7.8171 1.00000
14 -7.7136 1.00000
15 -7.5468 1.00000
16 -7.5444 1.00000
17 -7.4157 1.00000
18 -7.2493 1.00000
19 -7.2371 1.00000
20 -7.2083 1.00000
21 -7.2048 1.00000
22 -7.2033 1.00000
23 -7.0493 1.00000
24 -7.0280 1.00000
25 -6.9765 1.00000
26 -6.9480 1.00000
27 -6.8689 1.00000
28 -6.8652 1.00000
29 -6.8261 1.00000
30 -6.8047 1.00000
31 -6.7968 1.00000
32 -6.7041 1.00000
33 -6.6922 1.00000
34 -6.6600 1.00000
35 -6.5878 1.00000
36 -6.5826 1.00000
37 -6.5672 1.00000
38 -6.4790 1.00000
39 -6.4671 1.00000
40 -6.4632 1.00000
41 -6.4446 1.00000
42 -6.4397 1.00000
43 -6.3401 1.00000
44 -6.3349 1.00000
45 -6.3178 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67832
E6 (eV) : -19.9073
E8 (eV) : -17.7710
% 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 385622.95021384848.41721************ -195.47387 348.13112 164.63191
Hartree395750.71683395154.07208************ -75.71085 230.78969 188.29038
E(xc) -2991.46250 -2992.20333 -3010.78911 -0.50741 0.46302 -0.17281
Local ************************799325.02467 244.14672 -571.59156 -363.13752
n-local 312.20116 310.70280 249.83330 -0.22268 0.46389 -0.80760
augment 3336.11322 3337.35076 3448.77035 1.37038 -0.91478 0.67003
Kinetic 9857.39775 9863.79037 10168.41577 27.45598 -8.13266 11.79404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64858 -39.58349 -26.57260 -0.00030 -0.01886 -0.03427
-------------------------------------------------------------------------------------
Total -63.73650 -64.49659 8.85562 1.05797 -0.81014 1.23416
in kB -33.01914 -33.41291 4.58772 0.54809 -0.41970 0.63936
external pressure = -20.61 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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0.560E+00 0.427E+00 0.287E+04 -.534E+00 -.422E+00 -.287E+04 -.172E-01 -.114E-01 -.119E+01 -.139E-03 -.127E-03 0.119E-02
0.813E+00 0.159E+00 0.287E+04 -.813E+00 -.155E+00 -.287E+04 -.371E-02 -.255E-02 -.112E+01 -.314E-03 -.303E-04 0.115E-02
0.559E+00 0.154E+00 0.105E+04 -.563E+00 -.171E+00 -.105E+04 -.142E-02 -.111E-01 -.237E+00 0.129E-03 -.130E-03 0.388E-02
-.198E+01 -.652E+00 0.105E+04 0.200E+01 0.658E+00 -.105E+04 -.519E-02 0.158E-02 -.223E+00 0.322E-03 -.111E-03 0.387E-02
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.134E+01 -.105E+04 0.833E-02 -.171E-01 -.171E+00 0.190E-03 0.658E-04 0.383E-02
0.203E+01 0.638E+00 0.105E+04 -.203E+01 -.650E+00 -.105E+04 0.458E-01 -.358E-01 -.834E-01 -.536E-03 0.818E-04 0.374E-02
0.551E+00 0.188E+01 0.105E+04 -.581E+00 -.186E+01 -.105E+04 0.111E-01 -.248E-01 -.232E+00 0.430E-05 -.191E-03 0.376E-02
0.323E+01 0.147E+01 0.105E+04 -.323E+01 -.145E+01 -.105E+04 -.167E-01 0.240E-01 -.105E+00 -.470E-03 -.264E-03 0.364E-02
-.144E+00 -.466E+00 0.105E+04 0.160E+00 0.499E+00 -.105E+04 0.553E-02 -.317E-01 -.233E+00 -.185E-03 0.140E-03 0.365E-02
-.200E+01 -.554E+00 0.105E+04 0.206E+01 0.600E+00 -.105E+04 0.251E-01 -.190E-02 -.208E+00 -.812E-04 0.475E-04 0.375E-02
-.261E+01 -.108E+01 0.106E+04 0.260E+01 0.111E+01 -.106E+04 0.190E-01 -.129E-01 -.245E+00 0.391E-03 0.136E-05 0.385E-02
-.791E+00 -.302E+01 0.105E+04 0.797E+00 0.300E+01 -.105E+04 0.965E-02 0.126E-01 -.255E+00 -.163E-04 0.430E-03 0.378E-02
0.247E+01 -.327E+00 0.106E+04 -.250E+01 0.317E+00 -.106E+04 -.340E-01 -.260E-01 -.119E+00 -.178E-03 0.183E-03 0.371E-02
0.191E+01 0.256E+00 0.105E+04 -.192E+01 -.305E+00 -.105E+04 0.426E-02 -.351E-01 -.227E+00 -.303E-03 0.234E-03 0.385E-02
-.294E+01 0.203E+01 0.105E+04 0.294E+01 -.202E+01 -.105E+04 0.297E-01 -.421E-01 -.260E+00 0.389E-03 -.264E-04 0.394E-02
-.409E+00 0.140E+01 0.105E+04 0.404E+00 -.138E+01 -.105E+04 0.218E-01 -.877E-02 -.235E+00 0.652E-04 -.257E-03 0.398E-02
0.145E+01 0.219E+01 0.106E+04 -.151E+01 -.215E+01 -.106E+04 -.923E-02 -.618E-02 -.233E+00 0.160E-03 -.306E-03 0.379E-02
-.165E+00 -.129E+01 0.105E+04 0.177E+00 0.130E+01 -.105E+04 -.120E-01 0.492E-03 -.244E+00 0.114E-03 0.102E-03 0.384E-02
0.203E+01 0.118E+02 -.759E+03 -.225E+01 -.117E+02 0.759E+03 0.227E+00 -.119E+00 0.124E+00 0.216E-04 -.124E-03 0.376E-02
0.111E+02 -.114E+02 -.773E+03 -.111E+02 0.112E+02 0.773E+03 0.210E-02 0.186E+00 0.192E+00 -.305E-03 0.314E-03 0.360E-02
0.149E+02 0.755E+01 -.786E+03 -.146E+02 -.739E+01 0.786E+03 -.269E+00 -.164E+00 0.637E-01 -.395E-03 0.402E-04 0.337E-02
0.555E+01 -.453E+01 -.780E+03 -.552E+01 0.453E+01 0.779E+03 -.258E-01 -.218E-02 0.448E+00 -.650E-04 0.249E-04 0.334E-02
-.190E+01 0.134E+02 -.776E+03 0.195E+01 -.133E+02 0.775E+03 -.466E-01 -.294E-01 0.537E+00 0.278E-03 -.289E-03 0.372E-02
-.633E+00 -.565E-01 -.789E+03 0.648E+00 0.552E-01 0.788E+03 -.819E-02 0.886E-02 0.469E+00 0.289E-03 -.793E-04 0.356E-02
0.409E+01 0.106E+02 -.777E+03 -.408E+01 -.105E+02 0.777E+03 -.342E-02 -.361E-02 0.446E+00 -.782E-04 -.130E-03 0.347E-02
0.468E+01 -.439E+01 -.782E+03 -.464E+01 0.438E+01 0.781E+03 -.446E-01 0.105E-01 0.535E+00 -.858E-05 0.933E-04 0.358E-02
-.106E+02 -.689E+01 -.779E+03 0.106E+02 0.689E+01 0.779E+03 0.103E-01 -.587E-02 0.455E+00 0.234E-03 -.145E-03 0.362E-02
-.123E+02 0.813E+01 -.757E+03 0.123E+02 -.819E+01 0.757E+03 0.311E-02 0.640E-01 0.549E+00 0.348E-03 -.150E-03 0.378E-02
-.600E+01 -.116E+02 -.751E+03 0.598E+01 0.116E+02 0.751E+03 0.190E-01 -.915E-02 0.422E+00 0.138E-03 0.191E-03 0.382E-02
-.362E+01 0.355E+01 -.778E+03 0.366E+01 -.358E+01 0.778E+03 -.349E-01 0.299E-01 0.539E+00 0.251E-04 -.128E-04 0.345E-02
-.512E+01 -.804E+01 -.784E+03 0.512E+01 0.802E+01 0.784E+03 -.105E-01 0.245E-01 0.459E+00 -.722E-04 0.602E-04 0.355E-02
0.170E+01 0.119E+01 -.783E+03 -.174E+01 -.115E+01 0.783E+03 0.347E-01 -.352E-01 0.529E+00 -.214E-03 0.834E-04 0.339E-02
0.103E+01 -.126E+02 -.774E+03 -.109E+01 0.126E+02 0.774E+03 0.621E-01 -.124E-01 0.552E+00 -.209E-03 0.212E-03 0.363E-02
-.397E+01 0.395E+01 -.792E+03 0.396E+01 -.396E+01 0.792E+03 0.144E-01 0.987E-02 0.384E+00 0.132E-04 -.838E-04 0.366E-02
-.381E+02 0.204E+02 -.243E+04 0.386E+02 -.204E+02 0.243E+04 -.508E+00 0.572E-01 0.726E+00 0.215E-03 -.714E-05 0.123E-02
0.446E+01 0.774E+02 -.256E+04 -.426E+01 -.777E+02 0.256E+04 -.208E+00 0.362E+00 0.969E+00 0.205E-03 -.205E-03 0.125E-02
0.585E+02 0.188E+02 -.244E+04 -.586E+02 -.189E+02 0.244E+04 0.116E+00 0.103E+00 0.197E+01 -.384E-04 0.563E-04 0.111E-02
-.313E+02 0.519E+02 -.260E+04 0.313E+02 -.520E+02 0.260E+04 -.153E-02 0.205E-01 0.693E+00 0.143E-03 -.181E-03 0.106E-02
0.105E+02 -.810E+02 -.253E+04 -.103E+02 0.814E+02 0.253E+04 -.195E+00 -.411E+00 0.805E+00 0.598E-05 0.228E-03 0.117E-02
0.484E+01 -.211E+02 -.263E+04 -.485E+01 0.211E+02 0.263E+04 0.168E-01 0.154E-01 0.926E+00 -.113E-03 0.103E-03 0.992E-03
0.420E+02 -.469E+02 -.259E+04 -.421E+02 0.471E+02 0.259E+04 0.146E+00 -.252E+00 0.730E+00 -.718E-04 0.291E-03 0.103E-02
0.149E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.776E-02 0.236E-01 0.939E+00 0.173E-03 0.980E-05 0.109E-02
0.319E+02 0.402E+02 -.260E+04 -.321E+02 -.406E+02 0.260E+04 0.208E+00 0.383E+00 0.120E+01 -.147E-03 -.595E-04 0.116E-02
0.353E+02 0.666E+01 -.260E+04 -.356E+02 -.665E+01 0.259E+04 0.395E+00 -.208E-01 0.105E+01 -.217E-03 -.653E-05 0.998E-03
-.615E+01 0.163E+02 -.263E+04 0.614E+01 -.163E+02 0.263E+04 0.211E-02 -.578E-02 0.973E+00 -.200E-03 -.403E-04 0.102E-02
-.519E+02 0.982E+01 -.258E+04 0.519E+02 -.982E+01 0.258E+04 -.589E-01 -.617E-02 0.826E+00 0.453E-04 -.737E-04 0.104E-02
-.545E+01 0.262E+01 -.263E+04 0.545E+01 -.268E+01 0.263E+04 -.327E-02 0.701E-01 0.982E+00 0.105E-03 -.110E-03 0.120E-02
-.432E+02 -.549E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.493E-02 0.239E-01 0.574E+00 0.547E-04 -.123E-04 0.116E-02
-.812E+00 -.310E+02 -.262E+04 0.840E+00 0.310E+02 0.262E+04 -.242E-01 0.285E-01 0.951E+00 -.166E-03 -.266E-04 0.111E-02
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.378E-01 -.190E-02 0.976E+00 0.796E-05 0.311E-04 0.108E-02
-.438E+02 0.921E+02 -.269E+03 0.475E+02 -.995E+02 0.267E+03 -.359E+01 0.720E+01 0.172E+01 0.273E-05 -.927E-05 -.106E-03
-.451E+02 -.653E+02 -.244E+03 0.491E+02 0.716E+02 0.238E+03 -.363E+01 -.572E+01 0.483E+01 0.181E-05 -.130E-05 -.105E-03
-.362E+02 0.621E+00 -.315E+03 0.431E+02 -.165E+00 0.317E+03 -.700E+01 -.422E+00 -.201E+01 -.238E-05 -.240E-07 -.984E-04
0.566E+02 -.764E+02 -.326E+03 -.604E+02 0.835E+02 0.328E+03 0.389E+01 -.707E+01 -.169E+01 -.841E-06 0.188E-05 -.947E-04
0.833E+01 0.308E+02 -.167E+04 -.372E+02 -.244E+02 0.169E+04 0.281E+02 -.665E+01 -.261E+02 -.774E-05 -.152E-04 -.716E-03
0.139E+03 0.639E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.593E+01 0.416E-05 0.256E-04 -.559E-03
-.324E+03 0.348E+02 -.145E+04 0.373E+03 -.382E+02 0.144E+04 -.488E+02 0.385E+01 0.528E+01 -.765E-04 -.521E-04 -.700E-03
0.131E+03 -.228E+03 -.143E+04 -.151E+03 0.264E+03 0.145E+04 0.209E+02 -.366E+02 -.215E+02 -.452E-05 -.575E-04 -.721E-03
0.101E+03 0.142E+03 -.146E+04 -.107E+03 -.153E+03 0.147E+04 0.486E+01 0.102E+02 -.117E+01 0.215E-04 -.214E-04 -.671E-03
-----------------------------------------------------------------------------------------------
-.112E+02 -.209E+01 0.349E+02 -.711E-13 -.284E-13 0.111E-10 0.112E+02 0.209E+01 -.351E+02 -.639E-04 -.129E-03 0.153E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08755 6.40130 29.05061 -0.007962 0.007642 -0.208921
9.70166 8.80174 29.05064 -0.001621 -0.004037 -0.211027
8.31578 6.40127 29.05072 0.005171 0.007422 -0.206885
6.92997 8.80165 29.05068 -0.002524 0.004355 -0.241638
12.47320 4.00087 29.05019 -0.011489 -0.004130 -0.200873
11.08722 1.60033 29.05040 -0.023740 -0.006903 -0.243083
9.70163 4.00099 29.05060 -0.002674 -0.002142 -0.239477
2.77224 1.60039 29.05025 -0.011005 -0.000425 -0.203742
15.24515 8.80192 29.05056 -0.003174 0.024407 -0.235158
13.85927 6.40155 29.05033 -0.005389 0.016985 -0.202193
12.47339 8.80170 29.05052 0.000154 0.005192 -0.237182
5.54413 6.40146 29.05054 0.000969 0.014589 -0.200701
8.31601 1.60042 29.05050 0.018180 -0.007514 -0.241570
6.93012 4.00090 29.05050 0.010910 -0.001083 -0.201469
5.54428 1.60044 29.05032 0.009257 -0.006447 -0.202041
4.15829 4.00095 29.05014 -0.003236 0.002420 -0.224036
12.47317 7.20124 2.26534 -0.005555 -0.027948 0.172405
11.08749 4.80124 2.26532 0.016537 0.007318 0.164860
9.70158 7.20134 2.26561 0.002836 -0.009722 0.222887
2.77276 4.80059 2.26603 0.049596 -0.047100 0.298370
5.54385 0.00022 2.26527 -0.019291 -0.007144 0.167021
4.15795 2.40122 2.26585 -0.022624 0.048270 0.277328
2.77241 0.00020 2.26527 0.020690 0.000978 0.154229
1.38696 2.40093 2.26556 0.093405 0.044339 0.233690
8.31578 4.80131 2.26539 0.007471 0.013985 0.154418
6.93007 7.20133 2.26535 0.015101 -0.003436 0.160675
5.54338 4.80068 2.26605 -0.056685 -0.035575 0.252994
4.15812 7.20076 2.26566 -0.002147 -0.083197 0.196164
9.70165 2.40021 2.26526 0.023924 -0.030300 0.161901
8.31599 0.00042 2.26536 0.016971 0.010852 0.163429
6.92941 2.40083 2.26556 -0.068200 0.023845 0.189399
0.00028 0.00037 2.26539 -0.000076 0.015110 0.149352
5.53427 3.19831 4.53406 0.004351 0.003978 0.028241
4.16027 5.58837 4.53998 0.002309 -0.000525 0.036197
2.78538 3.20206 4.54773 0.000384 0.001009 0.031805
12.47400 5.59697 4.52172 0.003131 -0.004400 0.048540
6.93605 0.79645 4.51539 -0.001421 0.006531 0.049303
11.09180 7.99618 4.51969 0.006645 0.007262 0.039815
4.15955 0.79117 4.51918 0.001322 0.010151 0.050622
13.86442 7.99720 4.51463 0.001847 -0.000044 0.049345
9.70319 5.59351 4.52321 0.001374 -0.009880 0.037960
8.32243 3.18934 4.50941 -0.007244 0.000370 0.052280
6.93441 5.60025 4.51600 -0.005675 -0.010341 0.050684
11.09247 3.19326 4.51505 -0.001446 -0.001870 0.051850
8.31641 7.99597 4.52117 -0.008756 0.006845 0.040193
1.38632 0.79744 4.51460 -0.000911 0.004388 0.046264
5.54255 8.00005 4.51252 -0.003281 -0.001779 0.050985
9.70414 0.79463 4.52611 0.001689 0.005324 0.039781
6.95820 3.98624 6.78276 -0.010297 0.011360 0.015902
5.55732 1.56494 6.81277 -0.008430 0.019679 -0.002850
4.16043 3.98144 6.88408 0.012363 -0.006252 -0.148405
8.32362 1.58483 6.83334 0.000341 0.006259 -0.014715
5.55984 6.40890 6.81134 -0.005705 -0.027126 0.005071
15.24891 8.79106 6.82674 0.003800 0.007820 -0.026195
13.85173 6.40498 6.81963 0.008608 -0.015138 -0.014228
12.47939 8.78772 6.82385 -0.003872 -0.000296 -0.027515
2.76664 1.56613 6.81518 0.010696 0.018579 -0.006112
12.45507 3.99090 6.81947 0.019868 -0.002149 -0.014976
11.08990 1.58748 6.82609 -0.007775 -0.004413 -0.019924
9.70919 3.98800 6.82847 -0.009966 0.003431 -0.021847
9.70590 8.78242 6.82502 -0.004937 0.001240 -0.026127
8.32403 6.39113 6.83696 -0.007845 -0.009328 -0.002584
6.93340 8.78827 6.82329 0.002291 -0.002695 -0.028671
11.08757 6.39090 6.82759 -0.001461 -0.001430 -0.026456
7.21379 3.38257 9.61637 0.165394 -0.148160 -0.062819
7.21039 4.88852 9.25352 0.407713 0.541197 -0.690406
5.17941 4.13794 9.39319 -0.141924 0.035334 -0.087587
3.78340 4.90043 9.32130 0.005488 -0.035488 0.042845
6.77428 4.23321 9.82831 -0.776861 -0.325215 -1.665904
4.21983 4.04816 9.11681 -0.240987 0.005760 0.057843
8.47935 4.46767 11.72769 0.208958 0.489528 0.152779
6.43044 5.72856 12.52964 0.763351 -0.574402 -1.063585
7.03723 4.53786 11.89666 -0.426909 0.024280 3.353477
-----------------------------------------------------------------------------------
total drift: 0.000428 0.000437 0.002005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8745469330 eV
energy without entropy= -454.8771412861 energy(sigma->0) = -454.87541172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.217 7.204 7.798
2 0.377 0.217 7.204 7.798
3 0.377 0.217 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.841
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 7.845
32 0.367 0.278 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 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 7.198 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.791
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 7.793
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 7.791
65 1.148 0.615 0.352 2.115
66 1.158 0.646 0.358 2.162
67 1.140 0.714 0.336 2.190
68 1.165 0.620 0.348 2.134
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.155 0.619 0.000 0.775
73 0.528 0.686 0.109 1.323
--------------------------------------------------
tot 29.47 21.54 462.37 513.38
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): 5874.160
User time (sec): 4941.352
System time (sec): 932.808
Elapsed time (sec): 5882.227
Maximum memory used (kb): 218300.
Average memory used (kb): N/A
Minor page faults: 164620
Major page faults: 0
Voluntary context switches: 3811