iterations/neb3_max1_image04_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.14 07:09:59
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 32 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 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 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 35 2.78 5 2.78 10 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.77 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 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 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 46 2.79 50 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.283 0.596 0.431-
73 0.399 0.472 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666679150 0.666702410 0.999819470
0.416695910 0.916684450 0.999818970
0.416698640 0.666699460 0.999823520
0.166692540 0.916693450 0.999801060
0.916670420 0.416675820 0.999812880
0.916651120 0.166657250 0.999792230
0.666689720 0.416689320 0.999800070
0.166677490 0.166674950 0.999813320
0.916661010 0.916754640 0.999801400
0.916662750 0.666741490 0.999815590
0.666692080 0.916698530 0.999799400
0.166681800 0.666728920 0.999822260
0.666754580 0.166663720 0.999795920
0.416731180 0.416683470 0.999820910
0.416737830 0.166667610 0.999815770
0.166693960 0.416695170 0.999796480
0.750040060 0.749950920 0.078068230
0.750039940 0.500051070 0.078062700
0.500041360 0.749995080 0.078107440
0.000205290 0.499892700 0.078166510
0.499990920 0.000002460 0.078063050
0.249903630 0.250160690 0.078148770
0.250070750 0.000017250 0.078054880
0.000165660 0.250129410 0.078113760
0.500016620 0.500068670 0.078058010
0.250071940 0.750005270 0.078060880
0.249935050 0.499922630 0.078137910
0.000127290 0.749804950 0.078091570
0.750116140 0.249926090 0.078060370
0.750054760 0.000053310 0.078063660
0.499847650 0.250081440 0.078085200
0.999986700 0.000058070 0.078055350
0.332614490 0.333102940 0.156095210
0.084215100 0.582032590 0.156301930
0.084471880 0.333490720 0.156573610
0.833643660 0.582910670 0.155683220
0.584110870 0.082956840 0.155463690
0.584032500 0.832809450 0.155605980
0.333957310 0.082410190 0.155597240
0.834057750 0.832905060 0.155435960
0.583912420 0.582538450 0.155725160
0.584541810 0.332166990 0.155258140
0.333816670 0.583243910 0.155483480
0.834200380 0.332568970 0.155454230
0.333687770 0.832788210 0.155656090
0.083498370 0.083055810 0.155435190
0.083299070 0.833199890 0.155362470
0.833885300 0.082765680 0.155825690
0.419981070 0.415177550 0.233460270
0.419705840 0.163024740 0.234501510
0.167922320 0.414657430 0.236875730
0.668208700 0.165068720 0.235201770
0.167730480 0.667439640 0.234451620
0.917587010 0.915601640 0.234966420
0.915848940 0.667050930 0.234728710
0.667954660 0.915239440 0.234867440
0.167969430 0.163146090 0.234585800
0.915595880 0.415644360 0.234726410
0.917578770 0.165325130 0.234949750
0.668025270 0.415354310 0.235029730
0.418069570 0.914688430 0.234908250
0.417962520 0.665614730 0.235333240
0.167712150 0.915291010 0.234846060
0.667238320 0.665605430 0.234996180
0.475084610 0.352116180 0.330879820
0.396088910 0.510066460 0.318107250
0.251546380 0.431121120 0.323253880
0.086061990 0.510595380 0.320862910
0.389782630 0.440389220 0.337320580
0.169315480 0.421730310 0.313839810
0.531546200 0.466015690 0.403838460
0.283149180 0.595769260 0.430681790
0.398868630 0.472409140 0.411263110
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)
0.66667915 0.66670241 0.99981947
0.41669591 0.91668445 0.99981897
0.41669864 0.66669946 0.99982352
0.16669254 0.91669345 0.99980106
0.91667042 0.41667582 0.99981288
0.91665112 0.16665725 0.99979223
0.66668972 0.41668932 0.99980007
0.16667749 0.16667495 0.99981332
0.91666101 0.91675464 0.99980140
0.91666275 0.66674149 0.99981559
0.66669208 0.91669853 0.99979940
0.16668180 0.66672892 0.99982226
0.66675458 0.16666372 0.99979592
0.41673118 0.41668347 0.99982091
0.41673783 0.16666761 0.99981577
0.16669396 0.41669517 0.99979648
0.75004006 0.74995092 0.07806823
0.75003994 0.50005107 0.07806270
0.50004136 0.74999508 0.07810744
0.00020529 0.49989270 0.07816651
0.49999092 0.00000246 0.07806305
0.24990363 0.25016069 0.07814877
0.25007075 0.00001725 0.07805488
0.00016566 0.25012941 0.07811376
0.50001662 0.50006867 0.07805801
0.25007194 0.75000527 0.07806088
0.24993505 0.49992263 0.07813791
0.00012729 0.74980495 0.07809157
0.75011614 0.24992609 0.07806037
0.75005476 0.00005331 0.07806366
0.49984765 0.25008144 0.07808520
0.99998670 0.00005807 0.07805535
0.33261449 0.33310294 0.15609521
0.08421510 0.58203259 0.15630193
0.08447188 0.33349072 0.15657361
0.83364366 0.58291067 0.15568322
0.58411087 0.08295684 0.15546369
0.58403250 0.83280945 0.15560598
0.33395731 0.08241019 0.15559724
0.83405775 0.83290506 0.15543596
0.58391242 0.58253845 0.15572516
0.58454181 0.33216699 0.15525814
0.33381667 0.58324391 0.15548348
0.83420038 0.33256897 0.15545423
0.33368777 0.83278821 0.15565609
0.08349837 0.08305581 0.15543519
0.08329907 0.83319989 0.15536247
0.83388530 0.08276568 0.15582569
0.41998107 0.41517755 0.23346027
0.41970584 0.16302474 0.23450151
0.16792232 0.41465743 0.23687573
0.66820870 0.16506872 0.23520177
0.16773048 0.66743964 0.23445162
0.91758701 0.91560164 0.23496642
0.91584894 0.66705093 0.23472871
0.66795466 0.91523944 0.23486744
0.16796943 0.16314609 0.23458580
0.91559588 0.41564436 0.23472641
0.91757877 0.16532513 0.23494975
0.66802527 0.41535431 0.23502973
0.41806957 0.91468843 0.23490825
0.41796252 0.66561473 0.23533324
0.16771215 0.91529101 0.23484606
0.66723832 0.66560543 0.23499618
0.47508461 0.35211618 0.33087982
0.39608891 0.51006646 0.31810725
0.25154638 0.43112112 0.32325388
0.08606199 0.51059538 0.32086291
0.38978263 0.44038922 0.33732058
0.16931548 0.42173031 0.31383981
0.53154620 0.46601569 0.40383846
0.28314918 0.59576926 0.43068179
0.39886863 0.47240914 0.41126311
position of ions in cartesian coordinates (Angst):
11.08723653 6.40136788 29.04716518
9.70146029 8.80157970 29.04715065
8.31571126 6.40133956 29.04728284
6.92974782 8.80166611 29.04663032
12.47285484 4.00072832 29.04697372
11.08667542 1.60016576 29.04637379
9.70141866 4.00085794 29.04660156
2.77189091 1.60033571 29.04698651
15.24491244 8.80225363 29.04664020
13.85899634 6.40174311 29.04705246
12.47322087 8.80171489 29.04658210
5.54396287 6.40162242 29.04724623
8.31613334 1.60022788 29.04648099
6.93012089 4.00080177 29.04720701
5.54424420 1.60026523 29.04705768
4.15804810 4.00091411 29.04649726
12.47293455 7.20068154 2.26807023
11.08762590 4.80125887 2.26790957
9.70146877 7.20110554 2.26920937
2.77340621 4.79973828 2.27092550
5.54336296 0.00002362 2.26791974
4.15740983 2.40192713 2.27041011
2.77260502 0.00016563 2.26768238
1.38841653 2.40162679 2.26939298
8.31573992 4.80142786 2.26777331
6.93013930 7.20120338 2.26785669
5.54230100 4.80002565 2.27009460
4.15791749 7.19928000 2.26874831
9.70191541 2.39967461 2.26784187
8.31607763 0.00051186 2.26793746
6.92807486 2.40116621 2.26856325
11.08707444 0.00055756 2.26769603
5.53420308 3.19830022 4.53494204
4.16015295 5.58840747 4.54094776
2.78522041 3.20202350 4.54884071
12.47386003 5.59683839 4.52297274
6.93584589 0.79651317 4.51659486
11.09174746 7.99625078 4.52072873
4.15938806 0.79126449 4.52047481
13.86428241 7.99716878 4.51578924
9.70305137 5.59326450 4.52419120
8.32210768 3.18931366 4.51062314
6.93417548 5.60003801 4.51716981
11.09227564 3.19317328 4.51632003
8.31608273 7.99604684 4.52218455
1.38615381 0.79746344 4.51576687
5.54233038 7.99999961 4.51365418
9.70401033 0.79467774 4.52711184
6.95780411 3.98634262 6.78258349
5.55695617 1.56528808 6.81283402
4.16037069 3.98134867 6.88181083
8.32341322 1.58491343 6.83317826
5.55952932 6.40844643 6.81138459
15.24878731 8.79118306 6.82634077
13.85168907 6.40471421 6.81943472
12.47913058 8.78770538 6.82346516
2.76665246 1.56645323 6.81528284
12.45522368 3.99082472 6.81936790
11.08957565 1.58737536 6.82585647
9.70882520 3.98803979 6.82818008
9.70562508 8.78241484 6.82465079
8.32371063 6.39092448 6.83699778
6.93327777 8.78820053 6.82284402
11.08735494 6.39083519 6.82720537
7.21915399 3.38085654 9.61285619
7.21892604 4.89742201 9.24178225
5.17876793 4.13942540 9.39130426
3.78462063 4.90250045 9.32184082
6.76275665 4.22841341 9.79997579
4.21502468 4.04925919 9.11780284
8.47653423 4.47446691 11.73248052
6.44186374 5.72030062 12.51234395
7.04099305 4.53585386 11.94818449
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4221541E+04 (-0.2538610E+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] -14403.759920
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 = 1353.64792677
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400391.38321824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29286686
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00098346
eigenvalues EBANDS = 2458.08799641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.54065427 eV
energy without entropy = 4221.53967081 energy(sigma->0) = 4221.54032645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326274E+04 (-0.3929754E+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] -14403.759920
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 = 1353.64792677
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400391.38321824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29286686
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00270690
eigenvalues EBANDS = -1868.18220231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.73323481 eV
energy without entropy = -104.73052791 energy(sigma->0) = -104.73233251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3216316E+03 (-0.3011544E+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] -14403.759920
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 = 1353.64792677
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400391.38321824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29286686
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00944424
eigenvalues EBANDS = -2189.82592729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36480865 eV
energy without entropy = -426.37425288 energy(sigma->0) = -426.36795673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8511469E+01 (-0.8358069E+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] -14403.759920
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 = 1353.64792677
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400391.38321824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29286686
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01621496
eigenvalues EBANDS = -2198.34416690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87627754 eV
energy without entropy = -434.89249250 energy(sigma->0) = -434.88168252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2875714E+00 (-0.2868994E+00)
number of electron 674.0000014 magnetization 69.8848731
augmentation part 188.3715578 magnetization 53.5962376
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.759920
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) = 0.10103E+02 rms(broyden)= 0.10103E+02
rms(prec ) = 0.10176E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792677
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400391.38321824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29286686
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01618476
eigenvalues EBANDS = -2198.63170805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16384889 eV
energy without entropy = -435.18003365 energy(sigma->0) = -435.16924381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4597388E+02 (-0.1069990E+02)
number of electron 674.0000015 magnetization 67.1194774
augmentation part 199.5525106 magnetization 51.3383968
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.904974 electrons x Angstroem
Tr[quadrupol] -14389.617133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023960 eV
added-field ion interaction 19.098173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73544E+01 rms(broyden)= 0.73538E+01
rms(prec ) = 0.79137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.72639561
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399538.98364297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.53437025
PAW double counting = 52187.35451577 -50479.57804580
entropy T*S EENTRO = 0.00590767
eigenvalues EBANDS = -2939.29164017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18996432 eV
energy without entropy = -389.19587200 energy(sigma->0) = -389.19193355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.4515988E+03 (-0.4845992E+02)
number of electron 674.0000013 magnetization 65.5800102
augmentation part 180.7247259 magnetization 44.7556456
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.897555 electrons x Angstroem
Tr[quadrupol] -14395.842790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.391870 eV
added-field ion interaction -392.520494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15344E+02 rms(broyden)= 0.15344E+02
rms(prec ) = 0.20725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.0488 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 959.73981835
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400410.94678245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34617923
PAW double counting = 56065.60446849 -54390.15398344
entropy T*S EENTRO = 0.01025841
eigenvalues EBANDS = -2066.43094441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.78881052 eV
energy without entropy = -840.79906893 energy(sigma->0) = -840.79222999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.3425974E+03 (-0.1205181E+02)
number of electron 674.0000015 magnetization 62.7109752
augmentation part 195.5701685 magnetization 50.4066897
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.222955 electrons x Angstroem
Tr[quadrupol] -14405.960693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144567 eV
added-field ion interaction 106.604665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92020E+01 rms(broyden)= 0.92017E+01
rms(prec ) = 0.10341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
1.3958 0.3329 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.11228018
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400129.36371772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95697783
PAW double counting = 58055.05819688 -56404.55517868
entropy T*S EENTRO = -0.01031680
eigenvalues EBANDS = -2480.43185854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.19144155 eV
energy without entropy = -498.18112475 energy(sigma->0) = -498.18800262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.8273679E+02 (-0.6805051E+01)
number of electron 674.0000015 magnetization 60.0985512
augmentation part 200.3393793 magnetization 49.1350053
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.333350 electrons x Angstroem
Tr[quadrupol] -14382.654933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003251 eV
added-field ion interaction -11.013243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57233E+01 rms(broyden)= 0.57231E+01
rms(prec ) = 0.76056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
1.7015 0.6542 0.3728 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.63568797
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399493.40568177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79753400
PAW double counting = 60880.56531952 -59260.62079544
entropy T*S EENTRO = -0.02069238
eigenvalues EBANDS = -2890.44819840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45465121 eV
energy without entropy = -415.43395883 energy(sigma->0) = -415.44775375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) : 0.2098404E+02 (-0.4285698E+01)
number of electron 674.0000015 magnetization 58.3984094
augmentation part 199.7773942 magnetization 43.6477711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.632641 electrons x Angstroem
Tr[quadrupol] -14413.171549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.202764 eV
added-field ion interaction -63.412960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45206E+01 rms(broyden)= 0.45203E+01
rms(prec ) = 0.64573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
1.8411 0.5632 0.5632 0.3489 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.03645825
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400183.33270261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73290343
PAW double counting = 61423.34780686 -59796.38310392
entropy T*S EENTRO = -0.02215920
eigenvalues EBANDS = -2135.89199175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.47061365 eV
energy without entropy = -394.44845445 energy(sigma->0) = -394.46322725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) : 0.1251679E+02 (-0.2244396E+01)
number of electron 674.0000016 magnetization 56.8227490
augmentation part 199.4499527 magnetization 40.0429434
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.289400 electrons x Angstroem
Tr[quadrupol] -14424.831750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048639 eV
added-field ion interaction -50.293532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41464E+01 rms(broyden)= 0.41462E+01
rms(prec ) = 0.50871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.0983 0.6421 0.4305 0.4305 0.1249 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.31001153
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400427.81115975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.60792069
PAW double counting = 61945.71019128 -60320.41780448
entropy T*S EENTRO = -0.01537790
eigenvalues EBANDS = -1892.37978322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95382654 eV
energy without entropy = -381.93844864 energy(sigma->0) = -381.94870057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.8901417E+01 (-0.7280023E+00)
number of electron 674.0000015 magnetization 55.7679621
augmentation part 200.4936563 magnetization 39.3176916
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.419201 electrons x Angstroem
Tr[quadrupol] -14416.127800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005141 eV
added-field ion interaction -20.103338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26168E+01 rms(broyden)= 0.26160E+01
rms(prec ) = 0.32608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.0761 0.5347 0.5347 0.4667 0.4667 0.1245 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.54370353
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400222.22545834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27308306
PAW double counting = 62676.10153510 -61059.45966254
entropy T*S EENTRO = 0.00332439
eigenvalues EBANDS = -2108.33110982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.05240932 eV
energy without entropy = -373.05573371 energy(sigma->0) = -373.05351745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.8843355E+00 (-0.3692833E+00)
number of electron 674.0000015 magnetization 55.0537572
augmentation part 200.8213762 magnetization 39.2456232
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.046153 electrons x Angstroem
Tr[quadrupol] -14409.700576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.800205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21521E+01 rms(broyden)= 0.21521E+01
rms(prec ) = 0.26535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
2.0753 0.5744 0.5744 0.4711 0.4711 0.1246 0.3225 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45232466
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -400068.01880201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44414594
PAW double counting = 62570.57021356 -60953.82248994
entropy T*S EENTRO = -0.00110546
eigenvalues EBANDS = -2283.60320681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.93674477 eV
energy without entropy = -373.93563931 energy(sigma->0) = -373.93637629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.4714398E+00 (-0.1371124E+00)
number of electron 674.0000015 magnetization 53.5154219
augmentation part 200.8888798 magnetization 37.5195320
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.203371 electrons x Angstroem
Tr[quadrupol] -14405.471713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction 6.718978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13560E+01 rms(broyden)= 0.13559E+01
rms(prec ) = 0.15298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.1049 0.8308 0.8308 0.4520 0.4520 0.4967 0.1246 0.2613 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36995068
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399984.51799878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79268943
PAW double counting = 62539.90454715 -60923.00841464
entropy T*S EENTRO = -0.01128861
eigenvalues EBANDS = -2370.03696551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.46530497 eV
energy without entropy = -373.45401637 energy(sigma->0) = -373.46154210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.5001236E+01 (-0.1512528E+00)
number of electron 674.0000015 magnetization 51.2369495
augmentation part 201.0794752 magnetization 35.4156936
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.488108 electrons x Angstroem
Tr[quadrupol] -14398.947328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006970 eV
added-field ion interaction 27.776857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12673E+01 rms(broyden)= 0.12672E+01
rms(prec ) = 0.14125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
2.0731 1.0318 1.0318 0.5312 0.5312 0.3601 0.3601 0.1246 0.2475 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.42206963
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399850.10578595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89931588
PAW double counting = 62591.90667223 -60975.57977369
entropy T*S EENTRO = -0.00612782
eigenvalues EBANDS = -2526.04508629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.46654071 eV
energy without entropy = -378.46041289 energy(sigma->0) = -378.46449810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.5793155E+01 (-0.1565391E+00)
number of electron 674.0000015 magnetization 48.4262822
augmentation part 200.9925034 magnetization 33.1679152
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.779777 electrons x Angstroem
Tr[quadrupol] -14396.041855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017789 eV
added-field ion interaction 56.007789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13148E+01 rms(broyden)= 0.13148E+01
rms(prec ) = 0.15849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
1.5833 1.5833 1.1164 0.6635 0.6635 0.4176 0.4176 0.1246 0.2855 0.2855
0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.64218217
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399786.23693660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54392239
PAW double counting = 62576.93555323 -60959.12434492
entropy T*S EENTRO = -0.01864984
eigenvalues EBANDS = -2622.04359752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.25969578 eV
energy without entropy = -384.24104595 energy(sigma->0) = -384.25347917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.5165993E+01 (-0.2201537E+00)
number of electron 674.0000015 magnetization 46.8662979
augmentation part 200.6217195 magnetization 32.2332969
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.980341 electrons x Angstroem
Tr[quadrupol] -14395.979154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028117 eV
added-field ion interaction 73.338358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96619E+00 rms(broyden)= 0.96612E+00
rms(prec ) = 0.10413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
1.8608 1.8608 0.6679 0.6679 0.7470 0.6921 0.3657 0.3657 0.1246 0.2656
0.2307 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.96242342
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399792.00443809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.37342004
PAW double counting = 62490.91535676 -60870.12218613
entropy T*S EENTRO = 0.00001166
eigenvalues EBANDS = -2638.59245222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.42568926 eV
energy without entropy = -389.42570092 energy(sigma->0) = -389.42569314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.1532445E+01 (-0.4721101E-01)
number of electron 674.0000015 magnetization 46.5565278
augmentation part 200.7486236 magnetization 31.9924555
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.101387 electrons x Angstroem
Tr[quadrupol] -14394.727674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035489 eV
added-field ion interaction 56.104556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91018E+00 rms(broyden)= 0.90940E+00
rms(prec ) = 0.95665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
1.8916 1.8916 0.6622 0.6622 0.7152 0.7152 0.3563 0.3563 0.2681 0.1246
0.2070 0.1769 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.72124937
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399793.12881221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.29682607
PAW double counting = 62481.31955088 -60860.04163613
entropy T*S EENTRO = -0.00852441
eigenvalues EBANDS = -2621.15896276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.95813388 eV
energy without entropy = -390.94960947 energy(sigma->0) = -390.95529241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.1709107E+00 (-0.1062615E-01)
number of electron 674.0000015 magnetization 43.8033627
augmentation part 200.4887358 magnetization 29.5050176
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.056847 electrons x Angstroem
Tr[quadrupol] -14395.613219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032676 eV
added-field ion interaction 69.601942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63078E+00 rms(broyden)= 0.63017E+00
rms(prec ) = 0.64664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
1.9781 1.9781 0.6803 0.6803 0.7563 0.7563 0.4465 0.4465 0.4187 0.1246
0.2536 0.2536 0.1931 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.22144820
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399800.18389434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.28038587
PAW double counting = 62479.50350779 -60858.42021762
entropy T*S EENTRO = -0.00995163
eigenvalues EBANDS = -2627.22067670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.78722315 eV
energy without entropy = -390.77727152 energy(sigma->0) = -390.78390594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.4056588E+01 (-0.6886322E-01)
number of electron 674.0000015 magnetization 39.5687079
augmentation part 200.6061356 magnetization 26.1550572
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.148630 electrons x Angstroem
Tr[quadrupol] -14393.896478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038598 eV
added-field ion interaction 75.646566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69369E+00 rms(broyden)= 0.69369E+00
rms(prec ) = 0.75695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.2261 2.2261 0.9556 0.9556 0.6608 0.6608 0.7354 0.3818 0.3818 0.3909
0.1246 0.2511 0.2511 0.1996 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.26015014
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399765.23359714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.14508490
PAW double counting = 62495.06774517 -60874.63433765
entropy T*S EENTRO = -0.01462172
eigenvalues EBANDS = -2668.47640994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.84381094 eV
energy without entropy = -394.82918922 energy(sigma->0) = -394.83893703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12985
total energy-change (2. order) :-0.4039834E+01 (-0.1477859E+00)
number of electron 674.0000015 magnetization 35.1964154
augmentation part 200.4673194 magnetization 23.3989810
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.136996 electrons x Angstroem
Tr[quadrupol] -14393.431322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037820 eV
added-field ion interaction 68.095623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62568E+00 rms(broyden)= 0.62548E+00
rms(prec ) = 0.68841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.5012 2.5012 1.1539 1.1539 0.6430 0.6430 0.5778 0.5778 0.3855 0.3855
0.3547 0.1246 0.2459 0.2459 0.1970 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.70998530
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399767.26935186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.30428481
PAW double counting = 62403.65439231 -60782.83745109
entropy T*S EENTRO = -0.01319473
eigenvalues EBANDS = -2660.47448514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.88364510 eV
energy without entropy = -398.87045037 energy(sigma->0) = -398.87924686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12933
total energy-change (2. order) :-0.4233520E+01 (-0.1423947E+00)
number of electron 674.0000015 magnetization 31.1956674
augmentation part 200.2930906 magnetization 20.9086424
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.060535 electrons x Angstroem
Tr[quadrupol] -14393.617760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032905 eV
added-field ion interaction 54.023549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54953E+00 rms(broyden)= 0.54950E+00
rms(prec ) = 0.60091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
3.5292 2.2920 1.2519 1.2519 0.6451 0.6451 0.6500 0.6500 0.3960 0.3960
0.4181 0.1246 0.2787 0.2468 0.2468 0.1888 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.64282705
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399785.16040467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24847408
PAW double counting = 62300.51917283 -60678.84207161
entropy T*S EENTRO = -0.01416840
eigenvalues EBANDS = -2630.55316944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.11716485 eV
energy without entropy = -403.10299646 energy(sigma->0) = -403.11244205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12749
total energy-change (2. order) :-0.3611356E+01 (-0.1085682E+00)
number of electron 674.0000015 magnetization 27.2249361
augmentation part 200.1308242 magnetization 18.4553439
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.908059 electrons x Angstroem
Tr[quadrupol] -14394.201455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024123 eV
added-field ion interaction 43.547141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66757E+00 rms(broyden)= 0.66755E+00
rms(prec ) = 0.78554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
4.3854 2.2990 1.3246 1.3246 0.6581 0.6581 0.6749 0.6749 0.5155 0.3923
0.3923 0.1246 0.3154 0.2499 0.2499 0.1869 0.1951 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.17520033
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399803.39256180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.69097589
PAW double counting = 62223.20226753 -60601.00298432
entropy T*S EENTRO = -0.02386109
eigenvalues EBANDS = -2603.41973249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72852065 eV
energy without entropy = -406.70465956 energy(sigma->0) = -406.72056695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12612
total energy-change (2. order) :-0.2354127E+01 (-0.9146378E-01)
number of electron 674.0000015 magnetization 24.9729505
augmentation part 200.0062750 magnetization 17.9770418
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.706510 electrons x Angstroem
Tr[quadrupol] -14395.468878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014603 eV
added-field ion interaction 31.773641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74237E+00 rms(broyden)= 0.74236E+00
rms(prec ) = 0.92188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
4.4882 2.3308 1.3446 1.3446 0.6646 0.6646 0.6701 0.6701 0.5318 0.3909
0.3909 0.1246 0.3125 0.2529 0.2529 0.2129 0.1951 0.1862 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.41121992
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399830.14012386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.11121953
PAW double counting = 62147.72285400 -60525.19916235
entropy T*S EENTRO = -0.02595203
eigenvalues EBANDS = -2566.00487834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08264784 eV
energy without entropy = -409.05669581 energy(sigma->0) = -409.07399716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.8042299E+00 (-0.2835691E-01)
number of electron 674.0000015 magnetization 25.2147602
augmentation part 199.9447446 magnetization 19.2562903
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.640099 electrons x Angstroem
Tr[quadrupol] -14398.092019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011987 eV
added-field ion interaction 53.614620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64862E+00 rms(broyden)= 0.64862E+00
rms(prec ) = 0.78238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
4.4857 2.3006 1.3230 1.3230 0.5548 0.6647 0.6647 0.6868 0.6868 0.5736
0.3881 0.3881 0.1246 0.3249 0.2795 0.2461 0.2461 0.1978 0.1869 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.25481553
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399855.24551542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47900484
PAW double counting = 62095.44702600 -60472.71985937
entropy T*S EENTRO = -0.02133041
eigenvalues EBANDS = -2563.12319419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88687772 eV
energy without entropy = -409.86554731 energy(sigma->0) = -409.87976759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.6527833E-01 (-0.1313092E-02)
number of electron 674.0000015 magnetization 25.9037946
augmentation part 199.9480637 magnetization 19.8232147
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.687010 electrons x Angstroem
Tr[quadrupol] -14398.647277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013808 eV
added-field ion interaction 69.842582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62984E+00 rms(broyden)= 0.62984E+00
rms(prec ) = 0.75220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
4.4793 2.2986 1.1981 1.3033 1.3033 0.6678 0.6678 0.7119 0.7119 0.5975
0.3883 0.3883 0.1246 0.3230 0.2796 0.2796 0.2436 0.2436 0.1997 0.1897
0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.48095602
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399852.82923745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36960322
PAW double counting = 62100.16279425 -60477.44993899
entropy T*S EENTRO = -0.02249848
eigenvalues EBANDS = -2581.70600993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95215605 eV
energy without entropy = -409.92965757 energy(sigma->0) = -409.94465656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) : 0.1059916E+00 (-0.1591225E-02)
number of electron 674.0000015 magnetization 26.4093177
augmentation part 199.9670823 magnetization 20.0123273
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.726674 electrons x Angstroem
Tr[quadrupol] -14398.317096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015449 eV
added-field ion interaction 80.379344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69574E+00 rms(broyden)= 0.69574E+00
rms(prec ) = 0.85299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7939
4.4830 2.3131 1.6051 1.3060 1.3060 0.6726 0.6726 0.7101 0.7101 0.5975
0.3858 0.3858 0.1246 0.3067 0.3067 0.3069 0.2521 0.2521 0.2108 0.1952
0.1863 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.01607751
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399842.51434647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50665758
PAW double counting = 62104.12124739 -60481.42349280
entropy T*S EENTRO = -0.02238165
eigenvalues EBANDS = -2602.57210130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84616442 eV
energy without entropy = -409.82378278 energy(sigma->0) = -409.83870387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.2863417E+00 (-0.8390020E-03)
number of electron 674.0000015 magnetization 26.9735121
augmentation part 199.9755968 magnetization 20.3476899
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.747794 electrons x Angstroem
Tr[quadrupol] -14398.185569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016360 eV
added-field ion interaction 87.177775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73870E+00 rms(broyden)= 0.73870E+00
rms(prec ) = 0.91961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
4.4897 2.1600 2.3310 1.3144 1.3144 0.6815 0.6815 0.7014 0.7014 0.5942
0.3849 0.3849 0.3653 0.3653 0.1246 0.3059 0.2533 0.2533 0.2123 0.1939
0.1862 0.1882 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.81359814
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399836.40171855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84242023
PAW double counting = 62102.22002484 -60479.50008963
entropy T*S EENTRO = -0.02277653
eigenvalues EBANDS = -2615.55345648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55982268 eV
energy without entropy = -409.53704615 energy(sigma->0) = -409.55223050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) : 0.2584310E+00 (-0.6270210E-03)
number of electron 674.0000015 magnetization 26.7911423
augmentation part 199.9810661 magnetization 19.8992475
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.766150 electrons x Angstroem
Tr[quadrupol] -14398.026203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017173 eV
added-field ion interaction 91.603580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76454E+00 rms(broyden)= 0.76454E+00
rms(prec ) = 0.96061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
4.4636 3.2993 2.3305 1.3252 1.3252 0.6838 0.6838 0.6877 0.6877 0.5840
0.5840 0.5936 0.3897 0.3897 0.3538 0.1246 0.3142 0.2726 0.2466 0.2466
0.1987 0.1883 0.1854 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.23858991
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399831.89842262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14064674
PAW double counting = 62102.48631695 -60479.74385919
entropy T*S EENTRO = -0.02392426
eigenvalues EBANDS = -2624.54291454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30139171 eV
energy without entropy = -409.27746745 energy(sigma->0) = -409.29341695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.7463973E-01 (-0.8394166E-04)
number of electron 674.0000015 magnetization 29.6249125
augmentation part 199.9795011 magnetization 22.8289075
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.761867 electrons x Angstroem
Tr[quadrupol] -14398.080858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016981 eV
added-field ion interaction 91.091493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76481E+00 rms(broyden)= 0.76481E+00
rms(prec ) = 0.95975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
6.1130 4.4663 2.2915 1.3445 1.3445 0.9454 0.9454 0.6505 0.6505 0.7265
0.7265 0.6608 0.3911 0.3911 0.3789 0.3789 0.1246 0.3024 0.2478 0.2478
0.2584 0.1981 0.1864 0.1860 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.72669414
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399832.55961055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.21159282
PAW double counting = 62100.77840884 -60478.03342728
entropy T*S EENTRO = -0.02353275
eigenvalues EBANDS = -2623.36905251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22675198 eV
energy without entropy = -409.20321923 energy(sigma->0) = -409.21890773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15871
total energy-change (2. order) : 0.3052130E+00 (-0.5687469E-02)
number of electron 674.0000015 magnetization 32.8842702
augmentation part 199.9645908 magnetization 24.5978703
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.809666 electrons x Angstroem
Tr[quadrupol] -14397.892088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019179 eV
added-field ion interaction 96.806577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67069E+00 rms(broyden)= 0.67069E+00
rms(prec ) = 0.82534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
9.2370 4.7379 2.2338 1.3311 1.3311 1.1054 1.1054 0.8017 0.8017 0.6533
0.6533 0.6658 0.4535 0.4535 0.3927 0.3927 0.1246 0.3190 0.2954 0.2466
0.2466 0.2482 0.1982 0.1873 0.1851 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.43958028
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399834.71422554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57488184
PAW double counting = 62128.97977872 -60506.28014414
entropy T*S EENTRO = -0.02044039
eigenvalues EBANDS = -2626.94314500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92153893 eV
energy without entropy = -408.90109854 energy(sigma->0) = -408.91472547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16962
total energy-change (2. order) :-0.2993036E+00 (-0.1028347E-01)
number of electron 674.0000015 magnetization 33.4992892
augmentation part 199.9492931 magnetization 23.9439283
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.842136 electrons x Angstroem
Tr[quadrupol] -14397.975331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020748 eV
added-field ion interaction 100.688793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62628E+00 rms(broyden)= 0.62627E+00
rms(prec ) = 0.71394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
9.1133 4.7436 2.2343 1.3343 1.3343 1.0991 1.0991 0.7979 0.7979 0.6533
0.6533 0.6707 0.4526 0.4526 0.3927 0.3927 0.1246 0.3186 0.2953 0.2466
0.2466 0.2483 0.1982 0.1873 0.1851 0.1747 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.32022724
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399840.81532170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50117484
PAW double counting = 62156.38252458 -60533.79333511
entropy T*S EENTRO = -0.01220586
eigenvalues EBANDS = -2624.84608184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22084255 eV
energy without entropy = -409.20863669 energy(sigma->0) = -409.21677393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.3373040E+00 (-0.3236608E-03)
number of electron 674.0000015 magnetization 18.5259480
augmentation part 199.9507556 magnetization 8.7943900
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.852110 electrons x Angstroem
Tr[quadrupol] -14397.881271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021242 eV
added-field ion interaction 101.881332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63188E+00 rms(broyden)= 0.63188E+00
rms(prec ) = 0.71442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
7.3231 3.1977 3.1977 2.2173 1.5275 1.5275 0.8972 0.8972 0.8239 0.7327
0.7327 0.6506 0.6506 0.5058 0.4623 0.3917 0.3917 0.1246 0.3302 0.3032
0.2471 0.2471 0.2535 0.1981 0.2044 0.1872 0.1853 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.51227207
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399839.56718424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19468128
PAW double counting = 62161.61400804 -60539.03743522
entropy T*S EENTRO = -0.01225446
eigenvalues EBANDS = -2627.30440929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55814651 eV
energy without entropy = -409.54589205 energy(sigma->0) = -409.55406169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2597136E+01 (-0.1522828E+00)
number of electron 674.0000015 magnetization 6.0837977
augmentation part 199.8509767 magnetization 2.6456218
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.355227 electrons x Angstroem
Tr[quadrupol] -14400.668627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003692 eV
added-field ion interaction 21.274860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69377E+00 rms(broyden)= 0.69372E+00
rms(prec ) = 0.76961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
9.8784 3.8794 3.8794 2.2717 1.5396 1.5396 0.8862 0.8862 0.7623 0.7623
0.6501 0.6501 0.6315 0.6315 0.4802 0.3910 0.3910 0.3505 0.1246 0.3019
0.2807 0.2476 0.2476 0.2555 0.1982 0.1746 0.1845 0.1876 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.92335108
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399909.43312650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72978481
PAW double counting = 62019.70295434 -60396.81345729
entropy T*S EENTRO = -0.00616786
eigenvalues EBANDS = -2477.30079607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15528218 eV
energy without entropy = -412.14911433 energy(sigma->0) = -412.15322623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17912
total energy-change (2. order) :-0.1572131E+01 (-0.7193240E-01)
number of electron 674.0000015 magnetization 3.3828140
augmentation part 199.8454913 magnetization 2.3937803
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.061757 electrons x Angstroem
Tr[quadrupol] -14404.518275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.408840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44449E+00 rms(broyden)= 0.44447E+00
rms(prec ) = 0.48055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
11.9934 3.7039 3.7039 2.2551 1.5406 1.5406 0.8909 0.8909 0.7897 0.7897
0.6510 0.6510 0.6033 0.6033 0.5212 0.3903 0.3903 0.3427 0.3427 0.1246
0.3151 0.2829 0.2470 0.2470 0.2510 0.1981 0.1747 0.1842 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06091106
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399956.27942084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36969725
PAW double counting = 61899.53500702 -60276.28532310
entropy T*S EENTRO = 0.00823468
eigenvalues EBANDS = -2412.17869475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72741337 eV
energy without entropy = -413.73564805 energy(sigma->0) = -413.73015826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16639
total energy-change (2. order) :-0.8169548E+00 (-0.8725212E-02)
number of electron 674.0000015 magnetization 6.0991798
augmentation part 199.8568516 magnetization 5.7083265
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.032869 electrons x Angstroem
Tr[quadrupol] -14405.667131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.987848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40433E+00 rms(broyden)= 0.40432E+00
rms(prec ) = 0.44209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
12.3805 3.5363 3.5363 2.1278 1.6216 1.6216 1.0279 1.0279 0.8130 0.8130
0.6461 0.6461 0.6351 0.6351 0.6081 0.5554 0.4463 0.3914 0.3914 0.1246
0.3377 0.3016 0.2473 0.2473 0.2548 0.2548 0.1982 0.1747 0.1867 0.1861
0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66430252
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399965.34921594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62149140
PAW double counting = 61903.22869299 -60280.14251513
entropy T*S EENTRO = 0.00681631
eigenvalues EBANDS = -2399.61611559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54436814 eV
energy without entropy = -414.55118445 energy(sigma->0) = -414.54664024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16453
total energy-change (2. order) :-0.3680616E+00 (-0.6356620E-02)
number of electron 674.0000015 magnetization 6.5039268
augmentation part 199.8870632 magnetization 5.5659831
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.042687 electrons x Angstroem
Tr[quadrupol] -14405.582089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -1.028214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35845E+00 rms(broyden)= 0.35844E+00
rms(prec ) = 0.39756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
14.2025 3.6267 3.6267 1.8858 1.8080 1.8080 1.1355 1.1355 0.9151 0.9151
0.6480 0.6480 0.6655 0.6655 0.5962 0.5962 0.3912 0.3912 0.4255 0.3536
0.1246 0.2952 0.2952 0.2472 0.2472 0.2546 0.2234 0.1982 0.1747 0.1870
0.1856 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62391550
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399959.78290982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20660063
PAW double counting = 61978.38797132 -60355.93136013
entropy T*S EENTRO = 0.00595284
eigenvalues EBANDS = -2404.46477538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91242974 eV
energy without entropy = -414.91838258 energy(sigma->0) = -414.91441402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16570
total energy-change (2. order) :-0.5147275E+00 (-0.6882626E-02)
number of electron 674.0000015 magnetization 4.1836485
augmentation part 199.9440857 magnetization 3.2180613
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.076103 electrons x Angstroem
Tr[quadrupol] -14406.425235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -4.557879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34029E+00 rms(broyden)= 0.34028E+00
rms(prec ) = 0.37027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
16.1516 3.5813 3.5813 1.9446 1.9446 1.7064 1.1405 1.1405 0.9893 0.9893
0.6488 0.6488 0.6692 0.6692 0.5901 0.5901 0.3911 0.3911 0.4178 0.3937
0.1246 0.3404 0.3053 0.2472 0.2472 0.2618 0.2472 0.1982 0.1747 0.1877
0.1877 0.1839 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09413376
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399955.61986341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57069099
PAW double counting = 62030.07553351 -60408.35393341
entropy T*S EENTRO = 0.00727553
eigenvalues EBANDS = -2404.24316951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42715725 eV
energy without entropy = -415.43443277 energy(sigma->0) = -415.42958242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16170
total energy-change (2. order) :-0.3909344E+00 (-0.5397921E-02)
number of electron 674.0000015 magnetization 1.8694916
augmentation part 200.0006799 magnetization 1.3074479
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.080904 electrons x Angstroem
Tr[quadrupol] -14407.143392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -6.293705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22921E+00 rms(broyden)= 0.22920E+00
rms(prec ) = 0.24252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
18.4615 3.4300 3.4300 2.0813 2.0813 1.5801 1.2682 1.2682 1.0301 1.0301
0.7428 0.7428 0.6483 0.6483 0.6048 0.6048 0.5292 0.3914 0.3914 0.4085
0.4085 0.1246 0.3133 0.3029 0.2473 0.2473 0.2554 0.2456 0.1982 0.1869
0.1858 0.1824 0.1747 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35828617
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399951.73650334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01205111
PAW double counting = 62030.82475463 -60409.49412179
entropy T*S EENTRO = 0.00539531
eigenvalues EBANDS = -2405.83012901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81809162 eV
energy without entropy = -415.82348693 energy(sigma->0) = -415.81989006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15554
total energy-change (2. order) :-0.3742883E+00 (-0.3430019E-02)
number of electron 674.0000015 magnetization 1.7389866
augmentation part 200.0527152 magnetization 1.6330632
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.088258 electrons x Angstroem
Tr[quadrupol] -14407.208572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -7.392481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20084E+00 rms(broyden)= 0.20084E+00
rms(prec ) = 0.21622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
19.1820 3.4183 3.4183 2.1115 2.1115 1.5744 1.4298 1.4298 0.9966 0.9966
0.7910 0.7910 0.6484 0.6484 0.5815 0.5815 0.5541 0.3915 0.3915 0.4398
0.4398 0.1246 0.3344 0.3134 0.2961 0.2472 0.2472 0.2570 0.2414 0.1982
0.1747 0.1868 0.1861 0.1824 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25947372
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399933.97067350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46501499
PAW double counting = 62022.56062653 -60401.47950244
entropy T*S EENTRO = 0.00386641
eigenvalues EBANDS = -2422.07336099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19237997 eV
energy without entropy = -416.19624638 energy(sigma->0) = -416.19366878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13985
total energy-change (2. order) :-0.2086298E+00 (-0.1192034E-02)
number of electron 674.0000015 magnetization 2.2474360
augmentation part 200.0762474 magnetization 2.1570711
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.057136 electrons x Angstroem
Tr[quadrupol] -14406.871255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -4.785707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16845E+00 rms(broyden)= 0.16845E+00
rms(prec ) = 0.17749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
19.5570 3.4199 3.4199 2.1535 2.1535 1.5482 1.5482 1.5202 0.9849 0.9849
0.8367 0.8367 0.6481 0.6481 0.6015 0.6015 0.5657 0.5657 0.3913 0.3913
0.4166 0.4003 0.1246 0.3280 0.3031 0.2474 0.2474 0.2662 0.2511 0.2387
0.1982 0.1747 0.1869 0.1859 0.1823 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86637944
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399915.79310240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14868092
PAW double counting = 62030.75238478 -60409.79507063
entropy T*S EENTRO = 0.00431495
eigenvalues EBANDS = -2442.62677213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40100977 eV
energy without entropy = -416.40532472 energy(sigma->0) = -416.40244809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13459
total energy-change (2. order) :-0.1200897E+00 (-0.9171862E-03)
number of electron 674.0000015 magnetization 2.3348909
augmentation part 200.0973240 magnetization 2.1304543
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.009017 electrons x Angstroem
Tr[quadrupol] -14406.437754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.755253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15857E+00 rms(broyden)= 0.15857E+00
rms(prec ) = 0.16812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
20.0465 3.3685 3.3685 2.2344 2.2344 1.6614 1.6614 1.4290 1.0105 1.0105
0.9082 0.9082 0.6484 0.6484 0.6431 0.6431 0.5912 0.5912 0.3913 0.3913
0.4202 0.4202 0.1246 0.3387 0.3025 0.2889 0.2474 0.2474 0.2537 0.2443
0.1982 0.1747 0.1865 0.1863 0.1822 0.1929 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89692728
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399898.47749079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94981194
PAW double counting = 62047.77726102 -60426.94736862
entropy T*S EENTRO = 0.00289760
eigenvalues EBANDS = -2463.76531322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52109949 eV
energy without entropy = -416.52399709 energy(sigma->0) = -416.52206536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13559
total energy-change (2. order) :-0.6465458E-01 (-0.1027972E-02)
number of electron 674.0000015 magnetization 1.7341149
augmentation part 200.1247839 magnetization 1.4965666
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.046052 electrons x Angstroem
Tr[quadrupol] -14405.765739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 3.719935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14140E+00 rms(broyden)= 0.14139E+00
rms(prec ) = 0.15377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
20.5768 3.3034 3.3034 2.3860 2.3860 1.7448 1.7448 1.3185 1.0285 1.0285
1.0113 1.0113 0.6489 0.6489 0.6618 0.6618 0.5986 0.5986 0.3914 0.3914
0.4405 0.4405 0.3634 0.1246 0.3111 0.3111 0.2472 0.2472 0.2663 0.2607
0.2402 0.1982 0.1867 0.1861 0.1823 0.1745 0.1750 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37205553
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399873.63023622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76248648
PAW double counting = 62062.08632193 -60441.40812950
entropy T*S EENTRO = 0.00405700
eigenvalues EBANDS = -2492.81448460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58575407 eV
energy without entropy = -416.58981107 energy(sigma->0) = -416.58710640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14130
total energy-change (2. order) :-0.1080516E+00 (-0.1573303E-02)
number of electron 674.0000015 magnetization 1.4135468
augmentation part 200.1574014 magnetization 1.2653513
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.101841 electrons x Angstroem
Tr[quadrupol] -14404.640293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 5.491615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10105E+00 rms(broyden)= 0.10104E+00
rms(prec ) = 0.10911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
20.8939 3.2678 3.2678 2.5699 2.2193 2.2193 1.5796 1.5796 1.1493 1.1493
1.0146 1.0146 0.6488 0.6488 0.7006 0.7006 0.6134 0.6134 0.5735 0.3914
0.3914 0.4426 0.4426 0.3577 0.1246 0.3138 0.2988 0.2473 0.2473 0.2647
0.2516 0.2417 0.1982 0.1868 0.1860 0.1823 0.1747 0.1688 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14349376
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399839.73737907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48608666
PAW double counting = 62069.74373957 -60449.20521779
entropy T*S EENTRO = 0.00261576
eigenvalues EBANDS = -2528.16931990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69380571 eV
energy without entropy = -416.69642147 energy(sigma->0) = -416.69467763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13947
total energy-change (2. order) :-0.1859334E+00 (-0.1425178E-02)
number of electron 674.0000015 magnetization 1.4684977
augmentation part 200.1733766 magnetization 1.3478467
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.189499 electrons x Angstroem
Tr[quadrupol] -14403.602991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction 11.349272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89132E-01 rms(broyden)= 0.89129E-01
rms(prec ) = 0.10649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
21.1756 3.2389 3.2389 3.2286 2.3678 2.3678 1.5840 1.4099 1.1896 1.1896
1.0088 1.0088 0.6486 0.6486 0.7292 0.7292 0.6225 0.6225 0.6125 0.5407
0.3914 0.3914 0.4221 0.3865 0.1246 0.3306 0.3061 0.2970 0.2473 0.2473
0.2586 0.2516 0.2394 0.1982 0.1868 0.1860 0.1823 0.1747 0.1688 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00040403
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399808.05179937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15750317
PAW double counting = 62070.96776567 -60450.46888840
entropy T*S EENTRO = 0.00250731
eigenvalues EBANDS = -2565.52940687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87973915 eV
energy without entropy = -416.88224646 energy(sigma->0) = -416.88057492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12753
total energy-change (2. order) :-0.8340196E-01 (-0.8103875E-03)
number of electron 674.0000015 magnetization 1.1073548
augmentation part 200.1852882 magnetization 0.9417735
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.247100 electrons x Angstroem
Tr[quadrupol] -14402.529927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001786 eV
added-field ion interaction 14.061767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68179E-01 rms(broyden)= 0.68177E-01
rms(prec ) = 0.79982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
21.5914 3.6330 3.2111 3.2111 2.4896 2.4896 1.6095 1.3275 1.1906 1.1906
1.0105 1.0105 0.6486 0.6486 0.7426 0.7426 0.6568 0.6568 0.6772 0.6772
0.3914 0.3914 0.4262 0.4262 0.3599 0.1246 0.3087 0.3087 0.2762 0.2472
0.2472 0.2593 0.2440 0.2411 0.1982 0.1868 0.1860 0.1823 0.1747 0.1686
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.71216338
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399783.64399122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96169869
PAW double counting = 62075.33138035 -60454.89583933
entropy T*S EENTRO = 0.00245020
eigenvalues EBANDS = -2592.47317848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96314111 eV
energy without entropy = -416.96559131 energy(sigma->0) = -416.96395784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11927
total energy-change (2. order) :-0.1030009E+00 (-0.4767315E-03)
number of electron 674.0000015 magnetization 0.5554344
augmentation part 200.1926011 magnetization 0.4385217
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.282971 electrons x Angstroem
Tr[quadrupol] -14401.560411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002343 eV
added-field ion interaction 14.414506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46563E-01 rms(broyden)= 0.46561E-01
rms(prec ) = 0.49497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
21.8507 3.8476 3.2056 3.2056 2.5433 2.5433 1.4977 1.4977 1.2112 1.2112
1.0082 1.0082 0.8303 0.8303 0.6487 0.6487 0.6821 0.6821 0.6578 0.6578
0.3914 0.3914 0.4664 0.4133 0.4133 0.1246 0.3346 0.3106 0.2943 0.2768
0.2473 0.2473 0.2558 0.2480 0.2390 0.1982 0.1868 0.1860 0.1823 0.1747
0.1687 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06434567
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399764.65869363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76814768
PAW double counting = 62075.32654698 -60454.93930345
entropy T*S EENTRO = 0.00215984
eigenvalues EBANDS = -2611.67152038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06614198 eV
energy without entropy = -417.06830182 energy(sigma->0) = -417.06686192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.4760826E-01 (-0.2365780E-03)
number of electron 674.0000015 magnetization 0.2396471
augmentation part 200.1970612 magnetization 0.2224113
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.301639 electrons x Angstroem
Tr[quadrupol] -14400.925454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002662 eV
added-field ion interaction 13.565524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39464E-01 rms(broyden)= 0.39463E-01
rms(prec ) = 0.42838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
22.0349 4.6204 3.2105 3.2105 2.3794 2.3794 2.2809 1.2852 1.2852 1.3032
1.0030 1.0030 0.9929 0.9929 0.6486 0.6486 0.7140 0.7140 0.6489 0.6489
0.6169 0.3914 0.3914 0.4376 0.4376 0.1246 0.3775 0.3542 0.3119 0.3003
0.2473 0.2473 0.2682 0.2561 0.2432 0.2392 0.1982 0.1868 0.1860 0.1823
0.1747 0.1687 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21504417
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399753.23087973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66632837
PAW double counting = 62074.88683310 -60454.52433559
entropy T*S EENTRO = 0.00214108
eigenvalues EBANDS = -2622.17105694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11375024 eV
energy without entropy = -417.11589132 energy(sigma->0) = -417.11446393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11627
total energy-change (2. order) :-0.3202087E-01 (-0.4082702E-03)
number of electron 674.0000015 magnetization 0.3819311
augmentation part 200.2008447 magnetization 0.4116517
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.326890 electrons x Angstroem
Tr[quadrupol] -14399.938072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003126 eV
added-field ion interaction 9.824498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36309E-01 rms(broyden)= 0.36308E-01
rms(prec ) = 0.39035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
22.1444 5.4335 3.2115 3.2115 2.5865 2.4756 2.4756 1.3097 1.3097 1.2059
1.2059 1.0044 1.0044 0.6486 0.6486 0.7841 0.7841 0.7204 0.7204 0.6487
0.6487 0.3914 0.3914 0.4676 0.4387 0.4387 0.3791 0.1246 0.3299 0.3121
0.2973 0.2473 0.2473 0.2669 0.2552 0.2432 0.2390 0.1982 0.1868 0.1860
0.1823 0.1747 0.1687 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.47355397
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399738.05615625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56107931
PAW double counting = 62080.93986550 -60460.64358694
entropy T*S EENTRO = 0.00224855
eigenvalues EBANDS = -2633.46495056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14577111 eV
energy without entropy = -417.14801966 energy(sigma->0) = -417.14652063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.5697928E-01 (-0.4271912E-03)
number of electron 674.0000015 magnetization 0.0295518
augmentation part 200.2008928 magnetization 0.0139945
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.332778 electrons x Angstroem
Tr[quadrupol] -14399.277749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003240 eV
added-field ion interaction 8.015696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28352E-01 rms(broyden)= 0.28351E-01
rms(prec ) = 0.32070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
22.2568 4.4476 2.9730 2.9730 2.4318 2.4318 1.5480 1.3568 1.3568 1.0915
1.0915 0.9123 0.6805 0.6805 0.7363 0.7363 0.5462 0.5462 0.5488 0.5488
0.4635 0.3943 0.3681 0.1229 0.3380 0.3173 0.3064 0.2769 0.2595 0.2595
0.2593 0.2439 0.2386 0.2030 0.1657 0.1684 0.1765 0.1881 0.1814 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66463891
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399728.29608615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45858025
PAW double counting = 62088.51996274 -60468.27645008
entropy T*S EENTRO = 0.00207888
eigenvalues EBANDS = -2641.31765023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20275039 eV
energy without entropy = -417.20482927 energy(sigma->0) = -417.20344335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.2441247E-01 (-0.4359049E-03)
number of electron 674.0000015 magnetization 0.1311343
augmentation part 200.1791303 magnetization 0.1894150
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.268188 electrons x Angstroem
Tr[quadrupol] -14399.709316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002104 eV
added-field ion interaction 5.659720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22201E-01 rms(broyden)= 0.22196E-01
rms(prec ) = 0.23471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
22.0625 5.2916 2.9555 2.9555 2.2711 2.0876 2.0876 1.3058 1.3058 1.0914
1.0914 1.1887 0.6730 0.6730 0.7232 0.7232 0.5872 0.5872 0.5232 0.5232
0.4542 0.4457 0.3750 0.3687 0.1305 0.3249 0.3213 0.3037 0.2815 0.2570
0.2570 0.2615 0.2439 0.2386 0.2051 0.1656 0.1685 0.1767 0.1881 0.1814
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.30979865
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399743.65505875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50019657
PAW double counting = 62077.07304975 -60456.69592492
entropy T*S EENTRO = 0.00227756
eigenvalues EBANDS = -2623.80367704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22716286 eV
energy without entropy = -417.22944042 energy(sigma->0) = -417.22792205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.2497314E-01 (-0.1334558E-03)
number of electron 674.0000015 magnetization 0.1939528
augmentation part 200.1725570 magnetization 0.2208512
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.261365 electrons x Angstroem
Tr[quadrupol] -14399.520456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001998 eV
added-field ion interaction 4.735912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15918E-01 rms(broyden)= 0.15917E-01
rms(prec ) = 0.17360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
21.9759 6.0628 2.9517 2.9517 2.5134 2.1868 2.1868 1.4649 1.1978 1.1978
1.0995 1.0995 0.6284 0.6284 0.6998 0.6998 0.5772 0.5772 0.6258 0.6258
0.5444 0.4652 0.3949 0.1300 0.3763 0.3426 0.3246 0.1656 0.1685 0.1762
0.1816 0.1852 0.1878 0.2058 0.3009 0.2976 0.2753 0.2570 0.2570 0.2594
0.2386 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38609622
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399742.35193313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47890187
PAW double counting = 62079.26977068 -60458.87229055
entropy T*S EENTRO = 0.00217136
eigenvalues EBANDS = -2624.20702775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25213600 eV
energy without entropy = -417.25430736 energy(sigma->0) = -417.25285979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2834743E-01 (-0.1131979E-03)
number of electron 674.0000015 magnetization 0.0439045
augmentation part 200.1673461 magnetization 0.0477210
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.251754 electrons x Angstroem
Tr[quadrupol] -14399.453217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001854 eV
added-field ion interaction 4.561767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15082E-01 rms(broyden)= 0.15082E-01
rms(prec ) = 0.16410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
22.2006 6.9203 2.9841 2.9841 2.7134 2.2534 2.2534 1.4580 1.2170 1.2170
1.1009 1.1009 0.6606 0.6606 0.7182 0.7182 0.6853 0.6853 0.6326 0.5748
0.5748 0.4651 0.4354 0.3849 0.1274 0.3642 0.3388 0.3157 0.3083 0.1656
0.1685 0.1764 0.1816 0.1858 0.1874 0.2057 0.2800 0.2578 0.2578 0.2632
0.2387 0.2438 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21209563
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399742.56792317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45879723
PAW double counting = 62079.60476631 -60459.17986053
entropy T*S EENTRO = 0.00219391
eigenvalues EBANDS = -2623.85272811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28048343 eV
energy without entropy = -417.28267734 energy(sigma->0) = -417.28121474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.4846713E-01 (-0.1010499E-03)
number of electron 674.0000015 magnetization -0.0751596
augmentation part 200.1668556 magnetization -0.0537287
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.233270 electrons x Angstroem
Tr[quadrupol] -14400.022050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction 16.058736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12231E-01 rms(broyden)= 0.12231E-01
rms(prec ) = 0.15162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
22.3803 7.9499 2.9680 2.9680 2.8823 2.3258 2.3258 1.3401 1.3401 1.0881
1.0881 1.1336 1.1336 0.7773 0.7773 0.6653 0.6653 0.6519 0.6519 0.5466
0.5466 0.5054 0.5054 0.1278 0.3974 0.3733 0.3681 0.3351 0.1656 0.1685
0.1766 0.1872 0.1855 0.1817 0.2057 0.3062 0.3130 0.2786 0.2576 0.2576
0.2608 0.2386 0.2439 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.70932667
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399743.11342480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41191946
PAW double counting = 62077.05337826 -60456.60794332
entropy T*S EENTRO = 0.00225638
eigenvalues EBANDS = -2634.82663851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32895056 eV
energy without entropy = -417.33120694 energy(sigma->0) = -417.32970269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.6209965E-01 (-0.8535012E-04)
number of electron 674.0000015 magnetization -0.1255859
augmentation part 200.1677412 magnetization -0.0928097
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.212423 electrons x Angstroem
Tr[quadrupol] -14400.247753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001320 eV
added-field ion interaction 19.060152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11804E-01 rms(broyden)= 0.11804E-01
rms(prec ) = 0.14773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
16.7396 7.5218 3.2103 3.2103 2.3804 2.0932 2.0932 1.2068 1.0942 1.0942
0.8762 0.8762 0.8782 0.6843 0.6843 0.6447 0.6447 0.5921 0.5410 0.5410
0.4676 0.4151 0.3787 0.1170 0.3457 0.3182 0.3075 0.3075 0.1660 0.1691
0.1755 0.1809 0.1809 0.1852 0.2172 0.2801 0.2651 0.2384 0.2427 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.71101406
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399744.56187600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34974491
PAW double counting = 62075.22342241 -60454.77507502
entropy T*S EENTRO = 0.00227279
eigenvalues EBANDS = -2636.38272866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39105021 eV
energy without entropy = -417.39332300 energy(sigma->0) = -417.39180780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.3345739E-01 (-0.3971297E-04)
number of electron 674.0000015 magnetization 0.0253024
augmentation part 200.1690005 magnetization 0.0613736
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.199448 electrons x Angstroem
Tr[quadrupol] -14400.349334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001164 eV
added-field ion interaction 19.086080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10701E-01 rms(broyden)= 0.10701E-01
rms(prec ) = 0.11245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
16.5492 8.7826 3.2850 3.2850 2.3478 2.1286 2.1286 1.3937 1.0975 1.0975
0.8947 0.8947 0.9040 0.6290 0.6290 0.7089 0.7089 0.5766 0.5766 0.5898
0.4773 0.4139 0.1068 0.3965 0.3789 0.3439 0.3113 0.3021 0.3021 0.2174
0.1660 0.1699 0.1699 0.1827 0.1827 0.1828 0.2774 0.2660 0.2385 0.2426
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.73709813
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399746.63273639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31667136
PAW double counting = 62075.64675779 -60455.21674398
entropy T*S EENTRO = 0.00234767
eigenvalues EBANDS = -2634.32007747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42450760 eV
energy without entropy = -417.42685526 energy(sigma->0) = -417.42529015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.1101250E-01 (-0.3048268E-04)
number of electron 674.0000015 magnetization 0.0277467
augmentation part 200.1666800 magnetization 0.0273295
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.191824 electrons x Angstroem
Tr[quadrupol] -14400.392363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001076 eV
added-field ion interaction 18.928799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65147E-02 rms(broyden)= 0.65143E-02
rms(prec ) = 0.75273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
16.5415 9.9055 3.2876 3.2876 2.3400 2.1719 2.1719 1.6016 1.1274 1.1274
0.9295 0.9295 0.9770 0.8236 0.6013 0.6013 0.6787 0.5807 0.5807 0.5921
0.5373 0.4765 0.4141 0.1040 0.3828 0.3583 0.3262 0.1660 0.1698 0.1698
0.1832 0.1832 0.1829 0.2173 0.3114 0.3021 0.2836 0.2836 0.2658 0.2385
0.2421 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.57990478
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399748.13052273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31077959
PAW double counting = 62076.06832658 -60455.63610781
entropy T*S EENTRO = 0.00226015
eigenvalues EBANDS = -2632.67233595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43552009 eV
energy without entropy = -417.43778025 energy(sigma->0) = -417.43627348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9347
total energy-change (2. order) :-0.4914612E-02 (-0.1097993E-04)
number of electron 674.0000015 magnetization 0.0175170
augmentation part 200.1668942 magnetization 0.0137923
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.183583 electrons x Angstroem
Tr[quadrupol] -14400.443797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction 18.115604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56238E-02 rms(broyden)= 0.56236E-02
rms(prec ) = 0.67860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
16.5379 10.5279 3.2788 3.2788 2.3065 2.2322 2.2322 1.7152 1.1309 1.1309
0.9341 0.9341 1.0488 0.8909 0.6248 0.6248 0.6615 0.6615 0.5893 0.5560
0.5560 0.4632 0.4632 0.1062 0.4054 0.3784 0.3491 0.1661 0.1699 0.1699
0.1819 0.1819 0.1846 0.2173 0.3197 0.3121 0.3021 0.2857 0.2757 0.2658
0.2385 0.2421 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.76680071
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399749.82177874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30916792
PAW double counting = 62074.57686822 -60454.14062663
entropy T*S EENTRO = 0.00229087
eigenvalues EBANDS = -2630.17533236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44043470 eV
energy without entropy = -417.44272558 energy(sigma->0) = -417.44119833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8272
total energy-change (2. order) :-0.1698135E-02 (-0.4728983E-05)
number of electron 674.0000015 magnetization 0.0218095
augmentation part 200.1672230 magnetization 0.0193201
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.179905 electrons x Angstroem
Tr[quadrupol] -14400.456144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 17.215896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41630E-02 rms(broyden)= 0.41628E-02
rms(prec ) = 0.45658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
16.5799 10.9864 3.2607 3.2607 2.3051 2.3051 2.2830 1.7588 1.3240 1.1177
1.1177 0.9119 0.9119 0.9144 0.6952 0.6952 0.6099 0.6099 0.5939 0.5939
0.5888 0.5126 0.5126 0.4110 0.1033 0.3793 0.3603 0.3388 0.3109 0.3002
0.3002 0.2772 0.2658 0.2630 0.2178 0.2443 0.2385 0.2417 0.1661 0.1698
0.1698 0.1833 0.1833 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.86713135
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399750.89867146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31026601
PAW double counting = 62073.94811120 -60453.51105251
entropy T*S EENTRO = 0.00232019
eigenvalues EBANDS = -2628.20241293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44213284 eV
energy without entropy = -417.44445303 energy(sigma->0) = -417.44290623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7473
total energy-change (2. order) :-0.9504138E-03 (-0.2874708E-05)
number of electron 674.0000015 magnetization 0.0133172
augmentation part 200.1670097 magnetization 0.0095908
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.177542 electrons x Angstroem
Tr[quadrupol] -14400.456441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000922 eV
added-field ion interaction 16.460091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33628E-02 rms(broyden)= 0.33627E-02
rms(prec ) = 0.37457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
12.1941 6.6767 2.7704 2.7704 2.3556 2.3556 1.5998 1.5998 1.2662 0.8941
0.8941 0.8228 0.8228 0.7800 0.7325 0.5816 0.5816 0.5634 0.5395 0.5395
0.1062 0.4524 0.4006 0.1657 0.1692 0.1692 0.1833 0.1828 0.3502 0.3502
0.3476 0.3038 0.3038 0.3041 0.2935 0.2659 0.2544 0.2436 0.2414 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.11135159
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399751.76369585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31319226
PAW double counting = 62073.79903052 -60453.36120999
entropy T*S EENTRO = 0.00229965
eigenvalues EBANDS = -2626.58622673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44308325 eV
energy without entropy = -417.44538290 energy(sigma->0) = -417.44384980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8996
total energy-change (2. order) : 0.3663125E-02 (-0.1387784E-04)
number of electron 674.0000015 magnetization -0.0048497
augmentation part 200.1674427 magnetization -0.0030877
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.175372 electrons x Angstroem
Tr[quadrupol] -14400.575101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000900 eV
added-field ion interaction 16.782106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30105E-02 rms(broyden)= 0.30100E-02
rms(prec ) = 0.35455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
13.1923 8.6846 2.7501 2.7501 2.3528 2.3528 1.9778 1.4827 1.2749 0.8936
0.8936 0.8360 0.8360 0.8547 0.6591 0.6591 0.5629 0.5629 0.5638 0.5638
0.5347 0.1045 0.4044 0.3629 0.3545 0.3545 0.1650 0.1696 0.1696 0.1830
0.1831 0.3081 0.3081 0.2981 0.2981 0.2881 0.2660 0.2506 0.2389 0.2413
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.43338897
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399753.54317390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32738396
PAW double counting = 62073.77478315 -60453.33925422
entropy T*S EENTRO = 0.00230777
eigenvalues EBANDS = -2625.13703116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43942013 eV
energy without entropy = -417.44172789 energy(sigma->0) = -417.44018938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7708
total energy-change (2. order) :-0.3423090E-02 (-0.4421631E-05)
number of electron 674.0000015 magnetization 0.0036191
augmentation part 200.1687352 magnetization 0.0072348
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.175118 electrons x Angstroem
Tr[quadrupol] -14400.524877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000897 eV
added-field ion interaction 16.235353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16916E-02 rms(broyden)= 0.16913E-02
rms(prec ) = 0.18380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
14.0050 9.4787 2.8387 2.8387 2.3629 2.2263 2.2263 1.5361 1.2118 1.0422
0.8978 0.8978 0.8440 0.8440 0.7110 0.7110 0.5566 0.5566 0.5714 0.5714
0.5710 0.1038 0.4507 0.3984 0.1651 0.1697 0.1697 0.1827 0.1833 0.3609
0.3468 0.3468 0.3063 0.3063 0.2960 0.3014 0.2745 0.2646 0.2387 0.2458
0.2412 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.88663856
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399753.10189007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32034873
PAW double counting = 62073.81855312 -60453.38703238
entropy T*S EENTRO = 0.00231400
eigenvalues EBANDS = -2625.02395048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44284322 eV
energy without entropy = -417.44515721 energy(sigma->0) = -417.44361455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7163
total energy-change (2. order) :-0.9551275E-03 (-0.1935751E-05)
number of electron 674.0000015 magnetization 0.0258912
augmentation part 200.1691767 magnetization 0.0271717
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.176276 electrons x Angstroem
Tr[quadrupol] -14400.483432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000909 eV
added-field ion interaction 15.816733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14582E-02 rms(broyden)= 0.14579E-02
rms(prec ) = 0.18906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
13.9525 9.7995 2.8699 2.8699 2.3738 2.3266 2.3266 1.5730 1.4171 0.9069
0.9069 1.0239 0.8998 0.8998 0.7497 0.6794 0.5822 0.5822 0.5681 0.5431
0.5431 0.4844 0.1030 0.3962 0.3962 0.3606 0.3479 0.3479 0.1650 0.1693
0.1693 0.1830 0.1830 0.3071 0.3071 0.2997 0.2964 0.2718 0.2648 0.2387
0.2414 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.46800595
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.85114607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31911250
PAW double counting = 62074.15222846 -60453.72121014
entropy T*S EENTRO = 0.00232981
eigenvalues EBANDS = -2624.85529415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44379835 eV
energy without entropy = -417.44612815 energy(sigma->0) = -417.44457495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) :-0.4891103E-03 (-0.1194935E-05)
number of electron 674.0000015 magnetization 0.0232163
augmentation part 200.1686997 magnetization 0.0191755
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.177462 electrons x Angstroem
Tr[quadrupol] -14400.461794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000921 eV
added-field ion interaction 15.923154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14828E-02 rms(broyden)= 0.14825E-02
rms(prec ) = 0.16015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
13.8929 10.2288 2.8113 2.8113 2.4705 2.4705 2.4489 1.6345 1.6345 0.9615
0.9615 1.0271 0.8792 0.8792 0.6865 0.6865 0.7201 0.7201 0.6210 0.5631
0.5055 0.5055 0.0960 0.4362 0.4362 0.3612 0.3612 0.3606 0.1650 0.1690
0.1690 0.1825 0.1825 0.3230 0.3080 0.3001 0.3001 0.2889 0.2648 0.2603
0.2438 0.2413 0.2413 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.57441469
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.56508042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31922012
PAW double counting = 62074.54394639 -60454.11095543
entropy T*S EENTRO = 0.00231023
eigenvalues EBANDS = -2625.25031834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44428746 eV
energy without entropy = -417.44659768 energy(sigma->0) = -417.44505753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6439
total energy-change (2. order) :-0.5550814E-03 (-0.1023624E-05)
number of electron 674.0000015 magnetization 0.0016896
augmentation part 200.1685448 magnetization -0.0026080
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.178075 electrons x Angstroem
Tr[quadrupol] -14400.429260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction 15.446898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12899E-02 rms(broyden)= 0.12897E-02
rms(prec ) = 0.14764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
11.1091 2.8805 2.8805 2.6665 2.5835 2.2004 1.6276 1.4655 1.4655 1.3051
1.0601 0.6992 0.6992 0.7195 0.7195 0.7291 0.6581 0.6581 0.5597 0.0858
0.4795 0.4682 0.3973 0.3973 0.1649 0.1705 0.1705 0.1825 0.3607 0.3556
0.3327 0.3002 0.3002 0.2667 0.2635 0.2370 0.2468 0.2402 0.2434 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.09815241
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.54190740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31975761
PAW double counting = 62074.47890329 -60454.04300763
entropy T*S EENTRO = 0.00231349
eigenvalues EBANDS = -2624.80122961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44484254 eV
energy without entropy = -417.44715603 energy(sigma->0) = -417.44561370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6568
total energy-change (2. order) :-0.2801454E-03 (-0.5249659E-06)
number of electron 674.0000015 magnetization 0.0111127
augmentation part 200.1687753 magnetization 0.0109197
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.178207 electrons x Angstroem
Tr[quadrupol] -14400.426369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction 15.458273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64982E-03 rms(broyden)= 0.64930E-03
rms(prec ) = 0.77674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
11.4200 2.7749 2.7749 3.1142 2.3774 2.2920 1.6894 1.4910 1.4910 1.3834
1.0635 0.7038 0.7038 0.7643 0.7643 0.6735 0.6735 0.6479 0.5607 0.0856
0.5291 0.4768 0.4089 0.4089 0.3895 0.1647 0.1702 0.1702 0.1826 0.3586
0.3392 0.3169 0.2993 0.2993 0.2881 0.2326 0.2653 0.2566 0.2467 0.2388
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10952677
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.42959110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31908658
PAW double counting = 62074.25464434 -60453.81797361
entropy T*S EENTRO = 0.00231222
eigenvalues EBANDS = -2624.92530318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44512268 eV
energy without entropy = -417.44743490 energy(sigma->0) = -417.44589342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4815
total energy-change (2. order) :-0.1646057E-03 (-0.2720743E-06)
number of electron 674.0000015 magnetization 0.0104139
augmentation part 200.1686380 magnetization 0.0079673
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.178053 electrons x Angstroem
Tr[quadrupol] -14400.425495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000927 eV
added-field ion interaction 15.444964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61800E-03 rms(broyden)= 0.61749E-03
rms(prec ) = 0.68913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
11.4913 2.6721 2.6721 2.8564 2.8564 2.3514 2.0666 1.4968 1.4968 1.5783
1.0632 0.8551 0.8551 0.6998 0.6998 0.6984 0.6984 0.6203 0.5924 0.0850
0.5053 0.5053 0.4613 0.3997 0.3997 0.1647 0.1702 0.1702 0.1823 0.3711
0.3523 0.3305 0.3039 0.3039 0.2198 0.2879 0.2661 0.2661 0.2392 0.2507
0.2434 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.09621871
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.47829474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31938274
PAW double counting = 62074.33357084 -60453.89685996
entropy T*S EENTRO = 0.00231353
eigenvalues EBANDS = -2624.86379371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44528729 eV
energy without entropy = -417.44760082 energy(sigma->0) = -417.44605847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.1181712E-03 (-0.1251529E-06)
number of electron 674.0000015 magnetization 0.0023290
augmentation part 200.1686389 magnetization -0.0000945
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.178300 electrons x Angstroem
Tr[quadrupol] -14400.394468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000930 eV
added-field ion interaction 14.934432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48149E-03 rms(broyden)= 0.48085E-03
rms(prec ) = 0.49504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
11.7217 3.5225 2.8482 2.8482 2.4286 2.4286 2.1626 1.5634 1.4837 1.4837
1.1391 1.0122 0.6953 0.6953 0.7400 0.7400 0.7019 0.7019 0.6561 0.5844
0.0860 0.4793 0.4793 0.4778 0.1646 0.1702 0.1702 0.1823 0.3754 0.3654
0.3501 0.3361 0.3361 0.2220 0.2981 0.2981 0.2877 0.2877 0.2647 0.2522
0.2468 0.2434 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.58568424
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.43558890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31942783
PAW double counting = 62074.31668209 -60453.87996034
entropy T*S EENTRO = 0.00231275
eigenvalues EBANDS = -2624.39613843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44540546 eV
energy without entropy = -417.44771821 energy(sigma->0) = -417.44617638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3985
total energy-change (2. order) :-0.8171210E-04 (-0.1252627E-06)
number of electron 674.0000015 magnetization 0.0023300
augmentation part 200.1687246 magnetization 0.0016719
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.178291 electrons x Angstroem
Tr[quadrupol] -14400.393433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000930 eV
added-field ion interaction 14.933619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20377E-03 rms(broyden)= 0.20226E-03
rms(prec ) = 0.23586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
11.7439 3.9414 2.8871 2.8871 2.3881 2.3515 2.2164 1.5684 1.4854 1.4854
1.1155 1.1155 0.7372 0.7372 0.8207 0.7493 0.7493 0.6604 0.6132 0.6132
0.6120 0.0862 0.4679 0.4679 0.4206 0.1645 0.1702 0.1702 0.1817 0.3784
0.3784 0.3552 0.3449 0.3283 0.3011 0.3011 0.2179 0.2862 0.2716 0.2646
0.2392 0.2515 0.2468 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.58487188
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.40302625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31919945
PAW double counting = 62074.26167845 -60453.82526572
entropy T*S EENTRO = 0.00231391
eigenvalues EBANDS = -2624.42743419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44548717 eV
energy without entropy = -417.44780108 energy(sigma->0) = -417.44625848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2981
total energy-change (2. order) :-0.1539725E-04 (-0.4048573E-07)
number of electron 674.0000015 magnetization -0.0002207
augmentation part 200.1687257 magnetization -0.0008838
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.178089 electrons x Angstroem
Tr[quadrupol] -14400.394628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction 14.916740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17028E-03 rms(broyden)= 0.16848E-03
rms(prec ) = 0.21858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
11.6561 7.4282 2.4371 2.4371 2.1624 1.7665 1.4932 1.2583 1.2583 1.3339
0.8934 0.8934 0.9570 0.7980 0.7980 0.6271 0.6271 0.6100 0.5926 0.5926
0.0980 0.4525 0.4218 0.3851 0.3851 0.1820 0.1646 0.1673 0.3616 0.3451
0.3306 0.3084 0.2169 0.2833 0.2652 0.2652 0.2486 0.2486 0.2403 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.56799421
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.44018169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31926105
PAW double counting = 62074.26915108 -60453.83326157
entropy T*S EENTRO = 0.00231337
eigenvalues EBANDS = -2624.37295432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44550257 eV
energy without entropy = -417.44781594 energy(sigma->0) = -417.44627369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3257
total energy-change (2. order) :-0.5090573E-05 (-0.4073142E-07)
number of electron 674.0000015 magnetization -0.0002207
augmentation part 200.1687257 magnetization -0.0008838
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.178485 electrons x Angstroem
Tr[quadrupol] -14400.075640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction 8.559500 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.21075079
Ewald energy TEWEN = 349913.09154199
-Hartree energ DENC = -399752.52057306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31938351
PAW double counting = 62074.23564537 -60453.80026602
entropy T*S EENTRO = 0.00231558
eigenvalues EBANDS = -2617.93493914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44550766 eV
energy without entropy = -417.44782324 energy(sigma->0) = -417.44627952
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9895 2 -73.9883 3 -73.9905 4 -73.9861 5 -73.9836
6 -73.9684 7 -73.9864 8 -73.9835 9 -73.9699 10 -73.9841
11 -73.9867 12 -73.9855 13 -73.9693 14 -73.9834 15 -73.9836
16 -73.9673 17 -74.4980 18 -74.4906 19 -74.4993 20 -74.4837
21 -74.4963 22 -74.4845 23 -74.4921 24 -74.4627 25 -74.4968
26 -74.4997 27 -74.4851 28 -74.4690 29 -74.5116 30 -74.5063
31 -74.4648 32 -74.5072 33 -74.4694 34 -74.4617 35 -74.4827
36 -74.4723 37 -74.4694 38 -74.4750 39 -74.4755 40 -74.4691
41 -74.4696 42 -74.4786 43 -74.4757 44 -74.4747 45 -74.4727
46 -74.4788 47 -74.4746 48 -74.4667 49 -74.0104 50 -73.9430
51 -74.2806 52 -73.9509 53 -73.9451 54 -73.9657 55 -73.9399
56 -73.9810 57 -73.9446 58 -73.9455 59 -73.9616 60 -73.9752
61 -73.9747 62 -73.9589 63 -73.9819 64 -73.9742 65 -41.4219
66 -41.1905 67 -40.0226 68 -40.7861 69 -78.0511 70 -77.2923
71 -75.8293 72 -76.0664 73 -94.2604
E-fermi : -0.3043 XC(G=0): -5.1751 alpha+bet : -5.3711
Fermi energy: -0.3043366251
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0636 1.00000
2 -22.4725 1.00000
3 -21.6389 1.00000
4 -20.4180 1.00000
5 -10.3699 1.00000
6 -10.1064 1.00000
7 -9.9302 1.00000
8 -9.6741 1.00000
9 -8.5724 1.00000
10 -8.0999 1.00000
11 -8.0946 1.00000
12 -8.0943 1.00000
13 -8.0912 1.00000
14 -8.0842 1.00000
15 -8.0837 1.00000
16 -7.6828 1.00000
17 -7.4423 1.00000
18 -7.3977 1.00000
19 -7.1841 1.00000
20 -7.1601 1.00000
21 -7.1560 1.00000
22 -7.0913 1.00000
23 -7.0173 1.00000
24 -7.0137 1.00000
25 -7.0128 1.00000
26 -7.0029 1.00000
27 -7.0008 1.00000
28 -6.9995 1.00000
29 -6.9977 1.00000
30 -6.9963 1.00000
31 -6.8242 1.00000
32 -6.5554 1.00000
33 -6.5520 1.00000
34 -6.5448 1.00000
35 -6.2620 1.00000
36 -6.2529 1.00000
37 -6.2519 1.00000
38 -6.2498 1.00000
39 -6.2489 1.00000
40 -6.2476 1.00000
41 -6.2467 1.00000
42 -6.2431 1.00000
43 -6.2428 1.00000
44 -6.2415 1.00000
45 -6.2403 1.00000
46 -6.2385 1.00000
47 -6.2359 1.00000
48 -6.2357 1.00000
49 -6.2320 1.00000
50 -6.1688 1.00000
51 -6.1493 1.00000
52 -6.1474 1.00000
53 -6.1352 1.00000
54 -6.1022 1.00000
55 -6.1014 1.00000
56 -6.0913 1.00000
57 -6.0867 1.00000
58 -6.0835 1.00000
59 -6.0808 1.00000
60 -6.0594 1.00000
61 -5.9325 1.00000
62 -5.8914 1.00000
63 -5.8875 1.00000
64 -5.8861 1.00000
65 -5.8811 1.00000
66 -5.8733 1.00000
67 -5.8022 1.00000
68 -5.7689 1.00000
69 -5.7654 1.00000
70 -5.7622 1.00000
71 -5.7599 1.00000
72 -5.7586 1.00000
73 -5.7121 1.00000
74 -5.4215 1.00000
75 -5.4139 1.00000
76 -5.4114 1.00000
77 -5.4101 1.00000
78 -5.4087 1.00000
79 -5.4063 1.00000
80 -5.3464 1.00000
81 -5.3240 1.00000
82 -5.3191 1.00000
83 -5.2656 1.00000
84 -5.2579 1.00000
85 -5.2544 1.00000
86 -5.2544 1.00000
87 -5.2535 1.00000
88 -5.2336 1.00000
89 -5.2191 1.00000
90 -5.2181 1.00000
91 -5.2143 1.00000
92 -5.2113 1.00000
93 -5.2066 1.00000
94 -5.2038 1.00000
95 -4.9395 1.00000
96 -4.8210 1.00000
97 -4.8088 1.00000
98 -4.8060 1.00000
99 -4.8020 1.00000
100 -4.7969 1.00000
101 -4.7743 1.00000
102 -4.7550 1.00000
103 -4.7540 1.00000
104 -4.7488 1.00000
105 -4.7470 1.00000
106 -4.7440 1.00000
107 -4.7431 1.00000
108 -4.7409 1.00000
109 -4.7369 1.00000
110 -4.7366 1.00000
111 -4.7333 1.00000
112 -4.7281 1.00000
113 -4.6885 1.00000
114 -4.6093 1.00000
115 -4.6042 1.00000
116 -4.6004 1.00000
117 -4.5977 1.00000
118 -4.5963 1.00000
119 -4.5321 1.00000
120 -4.3400 1.00000
121 -4.3263 1.00000
122 -4.3188 1.00000
123 -4.3152 1.00000
124 -4.3096 1.00000
125 -4.3073 1.00000
126 -4.3038 1.00000
127 -4.3008 1.00000
128 -4.2961 1.00000
129 -4.2411 1.00000
130 -4.2170 1.00000
131 -4.2113 1.00000
132 -4.1971 1.00000
133 -4.1653 1.00000
134 -4.1600 1.00000
135 -4.1505 1.00000
136 -4.1486 1.00000
137 -4.1451 1.00000
138 -4.1437 1.00000
139 -4.1142 1.00000
140 -4.0091 1.00000
141 -4.0014 1.00000
142 -3.9969 1.00000
143 -3.9942 1.00000
144 -3.9918 1.00000
145 -3.9873 1.00000
146 -3.9833 1.00000
147 -3.9797 1.00000
148 -3.9637 1.00000
149 -3.8759 1.00000
150 -3.8739 1.00000
151 -3.7762 1.00000
152 -3.7723 1.00000
153 -3.7683 1.00000
154 -3.7663 1.00000
155 -3.7618 1.00000
156 -3.7456 1.00000
157 -3.6935 1.00000
158 -3.6863 1.00000
159 -3.6827 1.00000
160 -3.5373 1.00000
161 -3.5222 1.00000
162 -3.5215 1.00000
163 -3.5190 1.00000
164 -3.5166 1.00000
165 -3.5080 1.00000
166 -3.4445 1.00000
167 -3.4321 1.00000
168 -3.4245 1.00000
169 -3.4223 1.00000
170 -3.4124 1.00000
171 -3.4072 1.00000
172 -3.4028 1.00000
173 -3.4008 1.00000
174 -3.3574 1.00000
175 -3.3543 1.00000
176 -3.3426 1.00000
177 -3.3349 1.00000
178 -3.3306 1.00000
179 -3.3287 1.00000
180 -3.3261 1.00000
181 -3.3252 1.00000
182 -3.3227 1.00000
183 -3.3207 1.00000
184 -3.3200 1.00000
185 -3.3194 1.00000
186 -3.3166 1.00000
187 -3.3125 1.00000
188 -3.3103 1.00000
189 -3.3054 1.00000
190 -3.3053 1.00000
191 -3.3023 1.00000
192 -3.2998 1.00000
193 -3.2859 1.00000
194 -3.2140 1.00000
195 -3.1869 1.00000
196 -3.1859 1.00000
197 -3.1783 1.00000
198 -3.1743 1.00000
199 -3.1729 1.00000
200 -3.1651 1.00000
201 -3.1261 1.00000
202 -3.1249 1.00000
203 -3.1151 1.00000
204 -3.1080 1.00000
205 -3.1033 1.00000
206 -3.0772 1.00000
207 -3.0691 1.00000
208 -3.0296 1.00000
209 -3.0273 1.00000
210 -3.0221 1.00000
211 -3.0021 1.00000
212 -3.0004 1.00000
213 -2.9965 1.00000
214 -2.9807 1.00000
215 -2.9584 1.00000
216 -2.9086 1.00000
217 -2.7058 1.00000
218 -2.6250 1.00000
219 -2.6201 1.00000
220 -2.6178 1.00000
221 -2.6171 1.00000
222 -2.6140 1.00000
223 -2.6079 1.00000
224 -2.5427 1.00000
225 -2.5410 1.00000
226 -2.5382 1.00000
227 -2.5360 1.00000
228 -2.5354 1.00000
229 -2.5320 1.00000
230 -2.5082 1.00000
231 -2.5045 1.00000
232 -2.4997 1.00000
233 -2.4357 1.00000
234 -2.4262 1.00000
235 -2.4013 1.00000
236 -2.3558 1.00000
237 -2.3512 1.00000
238 -2.3447 1.00000
239 -2.3436 1.00000
240 -2.3410 1.00000
241 -2.3306 1.00000
242 -2.2646 1.00000
243 -2.2484 1.00000
244 -2.2440 1.00000
245 -2.2400 1.00000
246 -2.2372 1.00000
247 -2.1450 1.00000
248 -1.9784 1.00000
249 -1.9711 1.00000
250 -1.9680 1.00000
251 -1.9491 1.00000
252 -1.9482 1.00000
253 -1.9465 1.00000
254 -1.9050 1.00000
255 -1.8900 1.00000
256 -1.8847 1.00000
257 -1.8738 1.00000
258 -1.8605 1.00000
259 -1.8567 1.00000
260 -1.8553 1.00000
261 -1.8540 1.00000
262 -1.8275 1.00000
263 -1.8248 1.00000
264 -1.8238 1.00000
265 -1.8213 1.00000
266 -1.8194 1.00000
267 -1.8153 1.00000
268 -1.7836 1.00000
269 -1.6748 1.00000
270 -1.6670 1.00000
271 -1.6656 1.00000
272 -1.6516 1.00000
273 -1.6356 1.00000
274 -1.6336 1.00000
275 -1.5950 1.00000
276 -1.5851 1.00000
277 -1.5795 1.00000
278 -1.5759 1.00000
279 -1.5605 1.00000
280 -1.5427 1.00000
281 -1.5313 1.00000
282 -1.5258 1.00000
283 -1.5215 1.00000
284 -1.5173 1.00000
285 -1.5156 1.00000
286 -1.5086 1.00000
287 -1.4987 1.00000
288 -1.3843 1.00000
289 -1.3839 1.00000
290 -1.3704 1.00000
291 -1.3681 1.00000
292 -1.3642 1.00000
293 -1.3626 1.00000
294 -1.3405 1.00000
295 -1.2700 1.00000
296 -1.2659 1.00000
297 -1.2538 1.00000
298 -1.0760 1.00000
299 -1.0706 1.00000
300 -1.0460 1.00000
301 -0.8765 1.00000
302 -0.8678 1.00000
303 -0.8468 1.00000
304 -0.8412 1.00000
305 -0.8387 1.00000
306 -0.8352 1.00000
307 -0.7910 1.00000
308 -0.7885 1.00000
309 -0.7590 1.00000
310 -0.6510 1.00000
311 -0.6447 1.00000
312 -0.6409 1.00000
313 -0.6353 1.00000
314 -0.6327 1.00000
315 -0.5676 1.00000
316 -0.5381 1.00000
317 -0.5285 1.00000
318 -0.4671 1.00002
319 -0.4432 1.00031
320 -0.4412 1.00038
321 -0.4337 1.00078
322 -0.3365 0.93816
323 -0.3262 0.83398
324 -0.2821 0.16183
325 -0.2790 0.12663
326 -0.2651 0.01393
327 -0.2637 0.00700
328 -0.2624 0.00057
329 -0.2600 -0.00906
330 -0.2599 -0.00943
331 -0.2564 -0.02040
332 -0.2537 -0.02644
333 -0.2533 -0.02723
334 -0.2517 -0.02984
335 -0.2329 -0.03069
336 -0.2169 -0.01648
337 -0.2141 -0.01423
338 -0.2114 -0.01229
339 -0.0623 -0.00000
340 -0.0577 -0.00000
341 -0.0459 -0.00000
342 -0.0384 -0.00000
343 -0.0359 -0.00000
344 -0.0329 -0.00000
345 -0.0294 -0.00000
346 -0.0291 -0.00000
347 -0.0118 -0.00000
348 -0.0104 -0.00000
349 -0.0060 -0.00000
350 -0.0025 -0.00000
351 0.0001 -0.00000
352 0.0026 -0.00000
353 0.1356 -0.00000
354 0.2602 -0.00000
355 0.2630 -0.00000
356 0.2688 -0.00000
357 0.2882 -0.00000
358 0.2895 -0.00000
359 0.2985 -0.00000
360 0.3982 -0.00000
361 0.6330 -0.00000
362 0.6372 -0.00000
363 0.6894 -0.00000
364 1.7476 0.00000
365 1.7492 0.00000
366 1.7510 0.00000
367 1.7533 0.00000
368 1.7546 0.00000
369 1.7550 0.00000
370 1.9313 0.00000
371 2.0335 0.00000
372 2.0597 0.00000
373 2.0706 0.00000
374 2.0843 0.00000
375 2.0880 0.00000
376 2.0957 0.00000
377 2.1018 0.00000
378 2.1761 0.00000
379 2.2612 0.00000
380 2.2701 0.00000
381 2.2763 0.00000
382 2.2863 0.00000
383 2.2929 0.00000
384 2.3047 0.00000
385 2.3460 0.00000
386 2.4216 0.00000
387 2.4309 0.00000
388 2.4644 0.00000
389 2.7648 0.00000
390 2.7713 0.00000
391 2.7773 0.00000
392 3.3731 0.00000
393 3.3969 0.00000
394 3.4014 0.00000
395 3.4091 0.00000
396 3.4243 0.00000
397 3.5092 0.00000
398 4.0983 0.00000
399 4.2001 0.00000
400 4.2787 0.00000
401 4.3786 0.00000
402 4.4033 0.00000
403 4.4712 0.00000
404 4.6744 0.00000
405 5.1370 0.00000
406 5.1987 0.00000
407 5.2225 0.00000
408 5.2381 0.00000
409 5.2645 0.00000
410 5.2800 0.00000
411 5.2902 0.00000
412 5.3606 0.00000
413 5.4697 0.00000
414 5.6076 0.00000
415 5.6507 0.00000
416 5.7086 0.00000
417 5.7595 0.00000
418 5.7896 0.00000
419 5.8129 0.00000
420 5.9398 0.00000
421 5.9627 0.00000
422 6.0383 0.00000
423 6.0944 0.00000
424 6.2216 0.00000
425 6.2690 0.00000
426 6.3074 0.00000
427 6.3363 0.00000
428 6.3754 0.00000
429 6.4040 0.00000
430 6.5452 0.00000
431 6.7099 0.00000
432 6.8036 0.00000
433 6.8158 0.00000
434 6.8644 0.00000
435 6.8888 0.00000
436 6.9556 0.00000
437 7.0347 0.00000
438 7.0668 0.00000
439 7.0784 0.00000
440 7.0844 0.00000
441 7.1734 0.00000
442 7.2566 0.00000
443 7.2796 0.00000
444 7.3573 0.00000
445 7.3797 0.00000
446 7.4315 0.00000
447 7.4723 0.00000
448 7.5187 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0635 1.00000
2 -22.4723 1.00000
3 -21.6387 1.00000
4 -20.4179 1.00000
5 -10.3696 1.00000
6 -10.1063 1.00000
7 -9.6900 1.00000
8 -9.6707 1.00000
9 -9.0071 1.00000
10 -8.3996 1.00000
11 -8.3960 1.00000
12 -8.3328 1.00000
13 -7.7338 1.00000
14 -7.6415 1.00000
15 -7.5077 1.00000
16 -7.5050 1.00000
17 -7.3769 1.00000
18 -7.2052 1.00000
19 -7.1927 1.00000
20 -7.1714 1.00000
21 -7.1651 1.00000
22 -7.1611 1.00000
23 -7.0080 1.00000
24 -6.9892 1.00000
25 -6.9360 1.00000
26 -6.9014 1.00000
27 -6.8305 1.00000
28 -6.8266 1.00000
29 -6.7860 1.00000
30 -6.7661 1.00000
31 -6.7583 1.00000
32 -6.6624 1.00000
33 -6.6509 1.00000
34 -6.6193 1.00000
35 -6.5494 1.00000
36 -6.5444 1.00000
37 -6.5292 1.00000
38 -6.4408 1.00000
39 -6.4287 1.00000
40 -6.4249 1.00000
41 -6.4056 1.00000
42 -6.4005 1.00000
43 -6.3006 1.00000
44 -6.2942 1.00000
45 -6.2775 1.00000
46 -6.2406 1.00000
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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) -37.66944
E6 (eV) : -19.9026
E8 (eV) : -17.7668
% 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 385509.50740384746.52094************ -200.89768 339.31991 152.92221
Hartree395658.98999395064.50800************ -75.78764 225.50162 184.42240
E(xc) -2991.43934 -2992.18095 -3010.88025 -0.50564 0.42233 -0.19512
Local ************************799136.89080 248.89131 -557.33155 -347.84363
n-local 311.23123 310.44499 248.73908 -0.51398 0.71857 -0.94057
augment 3336.14820 3337.43639 3449.19164 1.36455 -0.88546 0.64069
Kinetic 9857.02561 9863.48322 10170.24286 27.47017 -7.51804 11.88044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63943 -39.57550 -26.57041 -0.00036 -0.01927 -0.03415
-------------------------------------------------------------------------------------
Total -63.82022 -63.50420 7.18083 0.02072 0.20811 0.85227
in kB -33.06251 -32.89879 3.72008 0.01073 0.10781 0.44153
external pressure = -20.75 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.677E+00 0.325E+00 0.287E+04 -.648E+00 -.323E+00 -.287E+04 -.241E-01 -.786E-02 -.116E+01 -.320E-03 0.126E-02 0.105E-01
0.807E+00 0.129E+00 0.287E+04 -.807E+00 -.124E+00 -.287E+04 -.373E-02 -.295E-02 -.108E+01 0.439E-03 -.369E-03 0.108E-01
0.470E+00 -.189E+00 0.105E+04 -.474E+00 0.173E+00 -.105E+04 0.851E-03 -.473E-02 -.290E+00 -.202E-04 -.990E-03 0.392E-01
-.172E+01 -.492E+00 0.105E+04 0.174E+01 0.496E+00 -.105E+04 -.836E-02 -.196E-02 -.274E+00 0.117E-02 0.540E-03 0.387E-01
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.843E-02 -.153E-01 -.238E+00 0.721E-03 -.158E-03 0.388E-01
0.259E+01 0.981E-01 0.105E+04 -.259E+01 -.109E+00 -.105E+04 0.323E-01 -.229E-01 -.167E+00 0.512E-03 -.786E-03 0.388E-01
0.233E+00 0.197E+01 0.105E+04 -.263E+00 -.195E+01 -.105E+04 0.165E-01 -.236E-01 -.284E+00 -.648E-03 0.129E-02 0.391E-01
0.298E+01 0.218E+01 0.105E+04 -.299E+01 -.215E+01 -.105E+04 -.960E-02 0.854E-02 -.183E+00 0.438E-03 0.650E-03 0.389E-01
0.101E+00 -.282E+00 0.105E+04 -.871E-01 0.315E+00 -.105E+04 0.816E-03 -.325E-01 -.281E+00 0.112E-02 0.153E-02 0.394E-01
-.112E+01 -.957E-01 0.105E+04 0.119E+01 0.144E+00 -.105E+04 -.815E-03 -.152E-01 -.277E+00 0.200E-02 0.986E-03 0.391E-01
-.268E+01 -.844E+00 0.106E+04 0.267E+01 0.871E+00 -.106E+04 0.166E-01 -.189E-01 -.294E+00 -.771E-03 -.469E-04 0.382E-01
-.666E+00 -.317E+01 0.106E+04 0.671E+00 0.315E+01 -.106E+04 0.548E-02 0.128E-01 -.306E+00 -.165E-03 -.963E-03 0.386E-01
0.175E+01 -.727E+00 0.106E+04 -.177E+01 0.718E+00 -.106E+04 -.165E-01 -.165E-01 -.191E+00 -.913E-03 -.149E-02 0.384E-01
0.188E+01 -.584E+00 0.105E+04 -.188E+01 0.532E+00 -.105E+04 0.566E-02 -.112E-01 -.286E+00 -.535E-03 -.164E-02 0.388E-01
-.281E+01 0.187E+01 0.105E+04 0.281E+01 -.186E+01 -.105E+04 0.249E-01 -.321E-01 -.315E+00 -.848E-04 0.108E-02 0.384E-01
-.317E+00 0.150E+01 0.105E+04 0.314E+00 -.148E+01 -.105E+04 0.161E-01 -.136E-01 -.289E+00 -.131E-02 -.495E-03 0.387E-01
0.716E+00 0.250E+01 0.106E+04 -.779E+00 -.247E+01 -.106E+04 0.117E-01 -.137E-01 -.292E+00 -.236E-02 0.679E-03 0.383E-01
-.174E+00 -.114E+01 0.105E+04 0.186E+00 0.116E+01 -.105E+04 -.889E-02 -.500E-02 -.294E+00 0.832E-03 -.181E-03 0.389E-01
0.155E+01 0.121E+02 -.759E+03 -.177E+01 -.120E+02 0.759E+03 0.228E+00 -.118E+00 0.134E+00 -.115E-02 -.176E-03 0.382E-01
0.111E+02 -.120E+02 -.772E+03 -.111E+02 0.119E+02 0.772E+03 0.238E-02 0.184E+00 0.202E+00 -.500E-03 -.103E-02 0.389E-01
0.153E+02 0.784E+01 -.786E+03 -.151E+02 -.768E+01 0.786E+03 -.268E+00 -.163E+00 0.743E-01 0.931E-03 0.248E-03 0.382E-01
0.596E+01 -.484E+01 -.779E+03 -.594E+01 0.484E+01 0.779E+03 -.256E-01 -.172E-02 0.451E+00 0.422E-03 -.996E-04 0.392E-01
-.215E+01 0.136E+02 -.775E+03 0.220E+01 -.136E+02 0.775E+03 -.470E-01 -.296E-01 0.537E+00 -.171E-02 0.167E-03 0.392E-01
-.654E+00 -.668E-01 -.788E+03 0.670E+00 0.668E-01 0.788E+03 -.102E-01 0.684E-02 0.472E+00 0.303E-03 -.673E-04 0.395E-01
0.407E+01 0.111E+02 -.777E+03 -.406E+01 -.111E+02 0.777E+03 -.354E-02 -.427E-02 0.448E+00 0.242E-03 0.103E-02 0.385E-01
0.473E+01 -.471E+01 -.781E+03 -.468E+01 0.470E+01 0.781E+03 -.450E-01 0.938E-02 0.535E+00 -.847E-03 -.137E-02 0.396E-01
-.105E+02 -.693E+01 -.779E+03 0.105E+02 0.692E+01 0.778E+03 0.937E-02 -.366E-02 0.460E+00 0.678E-03 0.205E-03 0.396E-01
-.127E+02 0.826E+01 -.756E+03 0.127E+02 -.833E+01 0.756E+03 0.125E-02 0.658E-01 0.547E+00 -.114E-02 0.773E-03 0.394E-01
-.641E+01 -.120E+02 -.751E+03 0.639E+01 0.120E+02 0.751E+03 0.200E-01 -.107E-01 0.424E+00 -.600E-03 -.645E-03 0.394E-01
-.327E+01 0.362E+01 -.778E+03 0.330E+01 -.366E+01 0.777E+03 -.337E-01 0.312E-01 0.539E+00 0.136E-02 0.130E-02 0.393E-01
-.510E+01 -.800E+01 -.784E+03 0.510E+01 0.798E+01 0.783E+03 -.799E-02 0.224E-01 0.462E+00 0.590E-03 0.328E-03 0.396E-01
0.194E+01 0.150E+01 -.783E+03 -.198E+01 -.146E+01 0.782E+03 0.361E-01 -.355E-01 0.530E+00 0.159E-02 0.604E-03 0.389E-01
0.978E+00 -.129E+02 -.774E+03 -.104E+01 0.129E+02 0.773E+03 0.625E-01 -.137E-01 0.552E+00 -.499E-04 -.933E-03 0.397E-01
-.394E+01 0.403E+01 -.791E+03 0.392E+01 -.404E+01 0.791E+03 0.135E-01 0.871E-02 0.386E+00 -.129E-03 -.290E-03 0.395E-01
-.386E+02 0.206E+02 -.243E+04 0.391E+02 -.206E+02 0.243E+04 -.516E+00 0.552E-01 0.831E+00 -.568E-03 0.277E-03 0.114E-01
0.436E+01 0.779E+02 -.256E+04 -.417E+01 -.783E+02 0.256E+04 -.205E+00 0.356E+00 0.974E+00 -.447E-03 -.716E-04 0.111E-01
0.585E+02 0.188E+02 -.244E+04 -.587E+02 -.189E+02 0.244E+04 0.103E+00 0.107E+00 0.200E+01 -.386E-03 0.241E-03 0.983E-02
-.315E+02 0.522E+02 -.260E+04 0.315E+02 -.522E+02 0.260E+04 -.188E-02 0.179E-01 0.693E+00 -.932E-03 -.165E-03 0.118E-01
0.105E+02 -.817E+02 -.253E+04 -.104E+02 0.821E+02 0.253E+04 -.194E+00 -.403E+00 0.809E+00 -.458E-03 -.482E-03 0.115E-01
0.486E+01 -.211E+02 -.263E+04 -.488E+01 0.211E+02 0.263E+04 0.154E-01 0.123E-01 0.925E+00 -.643E-03 -.116E-02 0.121E-01
0.422E+02 -.473E+02 -.259E+04 -.423E+02 0.475E+02 0.259E+04 0.144E+00 -.249E+00 0.734E+00 -.317E-03 -.494E-03 0.114E-01
0.145E+01 0.117E+02 -.263E+04 -.145E+01 -.118E+02 0.263E+04 -.617E-02 0.237E-01 0.941E+00 -.339E-03 -.538E-03 0.117E-01
0.322E+02 0.406E+02 -.260E+04 -.324E+02 -.410E+02 0.260E+04 0.204E+00 0.378E+00 0.120E+01 0.815E-03 0.441E-03 0.111E-01
0.357E+02 0.666E+01 -.260E+04 -.361E+02 -.665E+01 0.260E+04 0.391E+00 -.198E-01 0.106E+01 0.570E-03 0.107E-02 0.113E-01
-.611E+01 0.163E+02 -.263E+04 0.609E+01 -.164E+02 0.263E+04 0.493E-02 -.408E-02 0.973E+00 0.567E-03 0.476E-03 0.117E-01
-.522E+02 0.985E+01 -.258E+04 0.522E+02 -.985E+01 0.258E+04 -.537E-01 -.764E-02 0.826E+00 0.387E-03 0.109E-02 0.114E-01
-.547E+01 0.276E+01 -.263E+04 0.546E+01 -.283E+01 0.263E+04 -.199E-02 0.694E-01 0.982E+00 0.477E-03 -.788E-04 0.113E-01
-.436E+02 -.553E+02 -.257E+04 0.436E+02 0.553E+02 0.257E+04 0.318E-03 0.311E-01 0.563E+00 0.363E-03 -.765E-05 0.112E-01
-.780E+00 -.311E+02 -.262E+04 0.808E+00 0.310E+02 0.262E+04 -.261E-01 0.292E-01 0.952E+00 0.503E-03 -.509E-03 0.116E-01
-.105E+02 -.204E+02 -.262E+04 0.104E+02 0.204E+02 0.262E+04 0.376E-01 -.115E-02 0.976E+00 0.421E-03 -.121E-03 0.112E-01
-.451E+02 0.916E+02 -.271E+03 0.490E+02 -.988E+02 0.270E+03 -.373E+01 0.718E+01 0.150E+01 -.482E-04 -.741E-04 -.104E-02
-.459E+02 -.652E+02 -.247E+03 0.498E+02 0.710E+02 0.242E+03 -.363E+01 -.561E+01 0.449E+01 -.358E-04 0.156E-05 -.105E-02
-.353E+02 0.538E+00 -.315E+03 0.421E+02 -.115E+00 0.317E+03 -.689E+01 -.418E+00 -.195E+01 -.253E-03 -.351E-04 -.104E-02
0.562E+02 -.769E+02 -.326E+03 -.602E+02 0.840E+02 0.328E+03 0.386E+01 -.714E+01 -.170E+01 -.270E-04 -.115E-03 -.101E-02
0.619E+01 0.294E+02 -.168E+04 -.356E+02 -.227E+02 0.170E+04 0.289E+02 -.681E+01 -.251E+02 -.444E-03 -.250E-03 -.660E-02
0.140E+03 0.641E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.163E+02 0.373E+02 0.580E+01 -.561E-03 0.573E-04 -.626E-02
-.323E+03 0.342E+02 -.144E+04 0.372E+03 -.374E+02 0.143E+04 -.485E+02 0.367E+01 0.715E+01 0.247E-03 -.283E-03 -.636E-02
0.136E+03 -.238E+03 -.143E+04 -.158E+03 0.278E+03 0.145E+04 0.223E+02 -.396E+02 -.207E+02 -.447E-03 0.158E-03 -.639E-02
0.962E+02 0.161E+03 -.145E+04 -.101E+03 -.170E+03 0.146E+04 0.545E+01 0.809E+01 -.178E+01 -.329E-03 -.361E-03 -.641E-02
-----------------------------------------------------------------------------------------------
-.140E+02 0.319E+01 0.313E+02 0.540E-12 0.142E-12 0.841E-11 0.140E+02 -.319E+01 -.328E+02 -.189E-02 -.885E-03 0.155E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08724 6.40137 29.04717 -0.007400 0.007123 -0.161668
9.70146 8.80158 29.04715 -0.001353 -0.004157 -0.164186
8.31571 6.40134 29.04728 0.005115 0.007419 -0.160251
6.92975 8.80167 29.04663 -0.002740 0.004270 -0.191217
12.47285 4.00073 29.04697 -0.007287 -0.002607 -0.150085
11.08668 1.60017 29.04637 -0.016411 -0.002882 -0.189145
9.70142 4.00086 29.04660 -0.001771 -0.002652 -0.188439
2.77189 1.60034 29.04699 -0.008099 0.002020 -0.154168
15.24491 8.80225 29.04664 -0.002883 0.017871 -0.183233
13.85900 6.40174 29.04705 -0.004747 0.011320 -0.150973
12.47322 8.80171 29.04658 0.000620 0.004761 -0.185389
5.54396 6.40162 29.04725 0.000442 0.010725 -0.151381
8.31613 1.60023 29.04648 0.013044 -0.004432 -0.188866
6.93012 4.00080 29.04721 0.007030 0.000084 -0.152621
5.54424 1.60027 29.04706 0.005098 -0.003752 -0.151876
4.15805 4.00091 29.04650 -0.003957 0.002108 -0.169080
12.47293 7.20068 2.26807 -0.002273 -0.022184 0.112571
11.08763 4.80126 2.26791 0.014059 0.002871 0.105911
9.70147 7.20111 2.26921 0.003068 -0.008045 0.154034
2.77341 4.79974 2.27093 0.036177 -0.034774 0.211316
5.54336 0.00002 2.26792 -0.014012 -0.005686 0.108215
4.15741 2.40193 2.27041 -0.016120 0.033038 0.195147
2.77261 0.00017 2.26768 0.016117 0.001241 0.097212
1.38842 2.40163 2.26939 0.072573 0.033756 0.159588
8.31574 4.80143 2.26777 0.005259 0.007462 0.097925
6.93014 7.20120 2.26786 0.010226 -0.003618 0.105346
5.54230 4.80003 2.27009 -0.039866 -0.026743 0.174058
4.15792 7.19928 2.26875 -0.001380 -0.064642 0.130703
9.70192 2.39967 2.26784 0.019264 -0.019966 0.105270
8.31608 0.00051 2.26794 0.011068 0.006290 0.104623
6.92807 2.40117 2.26856 -0.052723 0.018514 0.124376
11.08707 0.00056 2.26770 0.004001 0.010248 0.092537
5.53420 3.19830 4.53494 0.006405 0.002183 0.044779
4.16015 5.58841 4.54095 0.003247 0.003791 0.051574
2.78522 3.20202 4.54884 -0.003016 -0.002176 0.047702
12.47386 5.59684 4.52297 0.000315 -0.002469 0.057935
6.93585 0.79651 4.51659 -0.000210 0.004965 0.052769
11.09175 7.99625 4.52073 0.005960 0.006565 0.046086
4.15939 0.79126 4.52047 0.000677 0.005715 0.058162
13.86428 7.99717 4.51579 0.001890 0.001063 0.051974
9.70305 5.59326 4.52419 0.000174 -0.008992 0.045553
8.32211 3.18931 4.51062 -0.006491 0.000575 0.053648
6.93418 5.60004 4.51717 -0.001896 -0.006626 0.055915
11.09228 3.19317 4.51632 -0.002609 -0.001776 0.055987
8.31608 7.99605 4.52218 -0.008421 0.005299 0.046344
1.38615 0.79746 4.51577 -0.001159 0.002107 0.050777
5.54233 8.00000 4.51365 -0.002364 -0.000947 0.052230
9.70401 0.79468 4.52711 0.001781 0.003837 0.043495
6.95780 3.98634 6.78258 -0.009521 0.005981 -0.004369
5.55696 1.56529 6.81283 -0.006361 0.014617 0.000255
4.16037 3.98135 6.88181 0.004041 -0.002219 -0.102373
8.32341 1.58491 6.83318 -0.000387 0.003486 -0.009150
5.55953 6.40845 6.81138 -0.007456 -0.020026 0.007184
15.24879 8.79118 6.82634 0.002932 0.006025 -0.017989
13.85169 6.40471 6.81943 0.007317 -0.011625 -0.008648
12.47913 8.78771 6.82347 -0.003291 0.000363 -0.019228
2.76665 1.56645 6.81528 0.008391 0.015250 -0.000907
12.45522 3.99082 6.81937 0.015140 -0.001924 -0.009366
11.08958 1.58738 6.82586 -0.006320 -0.003241 -0.012144
9.70883 3.98804 6.82818 -0.005331 0.003275 -0.014471
9.70563 8.78241 6.82465 -0.004764 0.001038 -0.018896
8.32371 6.39092 6.83700 -0.005600 -0.006130 0.003525
6.93328 8.78820 6.82284 0.001792 -0.002324 -0.020639
11.08735 6.39084 6.82721 -0.001444 -0.001491 -0.019383
7.21915 3.38086 9.61286 0.141865 -0.057732 -0.086183
7.21893 4.89742 9.24178 0.210166 0.186158 -0.387350
5.17877 4.13943 9.39130 -0.146166 0.006705 -0.120559
3.78462 4.90250 9.32184 -0.052204 0.036434 0.042942
6.76276 4.22841 9.79998 -0.534065 -0.075992 -1.313594
4.21502 4.04926 9.11780 -0.151213 -0.045636 0.049032
8.47653 4.47447 11.73248 0.197599 0.446501 0.233625
6.44186 5.72030 12.51234 0.030516 0.787593 -0.235926
7.04099 4.53585 11.94818 0.279943 -1.273181 1.863425
-----------------------------------------------------------------------------------
total drift: 0.000962 0.000555 0.005943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1149453370 eV
energy without entropy= -455.1172609208 energy(sigma->0) = -455.11571720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.797
5 0.376 0.216 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.797
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.206 7.798
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.276 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.275 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.836
34 0.365 0.273 7.197 7.834
35 0.366 0.273 7.194 7.833
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
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 7.792
60 0.376 0.217 7.201 7.794
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.615 0.351 2.116
66 1.147 0.631 0.349 2.127
67 1.137 0.719 0.335 2.190
68 1.169 0.624 0.350 2.143
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.524 0.693 0.116 1.334
--------------------------------------------------
tot 29.46 21.53 462.36 513.35
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): 6562.442
User time (sec): 5209.308
System time (sec): 1353.134
Elapsed time (sec): 6564.957
Maximum memory used (kb): 215892.
Average memory used (kb): N/A
Minor page faults: 607316
Major page faults: 10
Voluntary context switches: 3100