iterations/neb3_max1_image01_iter14_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 10:45:46
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- 3 2.77 1 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- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 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 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 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 6 2.77 13 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 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 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 12 2.77 9 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 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 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 14 2.77 15 2.77 30 2.78 29 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- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 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 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 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- 20 2.77 24 2.77 39 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 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 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78
34 2.78 14 2.78 12 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 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 18 2.77 25 2.77 24 2.77 31 2.77
48 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
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 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 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 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 47 2.77 34 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 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 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 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 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
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 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.430-
73 0.398 0.475 0.410-
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666652650 0.666678060 0.999907630
0.416667660 0.916662680 0.999906480
0.416667840 0.666678250 0.999908360
0.166661160 0.916673920 0.999892410
0.916656470 0.416663290 0.999911620
0.916644080 0.166659360 0.999892490
0.666665590 0.416665070 0.999893560
0.166655310 0.166667520 0.999910140
0.916646890 0.916700680 0.999895670
0.916649350 0.666689880 0.999910780
0.666663620 0.916674940 0.999894830
0.166658640 0.666687310 0.999910960
0.666693220 0.166658010 0.999893060
0.416679610 0.416667070 0.999910500
0.416680990 0.166659160 0.999910860
0.166661300 0.416671100 0.999902210
0.750008090 0.749961250 0.077974900
0.750010000 0.500008720 0.077971750
0.500007360 0.749984310 0.077996520
0.000085930 0.499935710 0.078031400
0.499980580 0.999987360 0.077972620
0.249939440 0.250062910 0.078022530
0.250021400 0.999997910 0.077966910
0.000073720 0.250055350 0.078002180
0.499996730 0.500017290 0.077966320
0.250018150 0.749993220 0.077969330
0.249955790 0.499950930 0.078010470
0.000048230 0.749891000 0.077984710
0.750044460 0.249957160 0.077969920
0.750009450 0.000013590 0.077970110
0.499905810 0.250028010 0.077982060
0.999985670 0.000019180 0.077963810
0.332582640 0.333074490 0.156125470
0.084170530 0.582046320 0.156327520
0.084437580 0.333470910 0.156620730
0.833593140 0.582902610 0.155705560
0.584081470 0.082936980 0.155475270
0.583999640 0.832787800 0.155622010
0.333931360 0.082370910 0.155619350
0.834018330 0.832899740 0.155443280
0.583874470 0.582525460 0.155740280
0.584523300 0.332145700 0.155259920
0.333785760 0.583258840 0.155489610
0.834167260 0.332554730 0.155468870
0.333662990 0.832767130 0.155669740
0.083472200 0.083034770 0.155450410
0.083262590 0.833198690 0.155364200
0.833855660 0.082745900 0.155835910
0.419954500 0.415136510 0.233406190
0.419673640 0.163003410 0.234523450
0.167823010 0.414675670 0.236978760
0.668163590 0.165055600 0.235223490
0.167665850 0.667475390 0.234454450
0.917544350 0.915590720 0.234988330
0.915782650 0.667072610 0.234747790
0.667911330 0.915239110 0.234892830
0.167925290 0.163122580 0.234617940
0.915527240 0.415636270 0.234756490
0.917539580 0.165323200 0.234975780
0.667993470 0.415343980 0.235054210
0.418029260 0.914680810 0.234933380
0.417922970 0.665616890 0.235348810
0.167669650 0.915286150 0.234868380
0.667194200 0.665597970 0.235020420
0.475021730 0.352794120 0.330667370
0.396357730 0.509502310 0.318391830
0.251894590 0.431299730 0.323216770
0.085987300 0.511264820 0.320826950
0.390812310 0.440683540 0.338260260
0.169121590 0.422125190 0.313815700
0.531964570 0.465112850 0.403920710
0.284489120 0.593588010 0.430268460
0.398080540 0.474750770 0.410197400
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 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)
0.66665265 0.66667806 0.99990763
0.41666766 0.91666268 0.99990648
0.41666784 0.66667825 0.99990836
0.16666116 0.91667392 0.99989241
0.91665647 0.41666329 0.99991162
0.91664408 0.16665936 0.99989249
0.66666559 0.41666507 0.99989356
0.16665531 0.16666752 0.99991014
0.91664689 0.91670068 0.99989567
0.91664935 0.66668988 0.99991078
0.66666362 0.91667494 0.99989483
0.16665864 0.66668731 0.99991096
0.66669322 0.16665801 0.99989306
0.41667961 0.41666707 0.99991050
0.41668099 0.16665916 0.99991086
0.16666130 0.41667110 0.99990221
0.75000809 0.74996125 0.07797490
0.75001000 0.50000872 0.07797175
0.50000736 0.74998431 0.07799652
0.00008593 0.49993571 0.07803140
0.49998058 0.99998736 0.07797262
0.24993944 0.25006291 0.07802253
0.25002140 0.99999791 0.07796691
0.00007372 0.25005535 0.07800218
0.49999673 0.50001729 0.07796632
0.25001815 0.74999322 0.07796933
0.24995579 0.49995093 0.07801047
0.00004823 0.74989100 0.07798471
0.75004446 0.24995716 0.07796992
0.75000945 0.00001359 0.07797011
0.49990581 0.25002801 0.07798206
0.99998567 0.00001918 0.07796381
0.33258264 0.33307449 0.15612547
0.08417053 0.58204632 0.15632752
0.08443758 0.33347091 0.15662073
0.83359314 0.58290261 0.15570556
0.58408147 0.08293698 0.15547527
0.58399964 0.83278780 0.15562201
0.33393136 0.08237091 0.15561935
0.83401833 0.83289974 0.15544328
0.58387447 0.58252546 0.15574028
0.58452330 0.33214570 0.15525992
0.33378576 0.58325884 0.15548961
0.83416726 0.33255473 0.15546887
0.33366299 0.83276713 0.15566974
0.08347220 0.08303477 0.15545041
0.08326259 0.83319869 0.15536420
0.83385566 0.08274590 0.15583591
0.41995450 0.41513651 0.23340619
0.41967364 0.16300341 0.23452345
0.16782301 0.41467567 0.23697876
0.66816359 0.16505560 0.23522349
0.16766585 0.66747539 0.23445445
0.91754435 0.91559072 0.23498833
0.91578265 0.66707261 0.23474779
0.66791133 0.91523911 0.23489283
0.16792529 0.16312258 0.23461794
0.91552724 0.41563627 0.23475649
0.91753958 0.16532320 0.23497578
0.66799347 0.41534398 0.23505421
0.41802926 0.91468081 0.23493338
0.41792297 0.66561689 0.23534881
0.16766965 0.91528615 0.23486838
0.66719420 0.66559797 0.23502042
0.47502173 0.35279412 0.33066737
0.39635773 0.50950231 0.31839183
0.25189459 0.43129973 0.32321677
0.08598730 0.51126482 0.32082695
0.39081231 0.44068354 0.33826026
0.16912159 0.42212519 0.31381570
0.53196457 0.46511285 0.40392071
0.28448912 0.59358801 0.43026846
0.39808054 0.47475077 0.41019740
position of ions in cartesian coordinates (Angst):
11.08680776 6.40113409 29.04972643
9.70102641 8.80137068 29.04969302
8.31525222 6.40113592 29.04974764
6.92929166 8.80147861 29.04928425
12.47263073 4.00060802 29.04984235
11.08660908 1.60018602 29.04928658
9.70101671 4.00062511 29.04931766
2.77160382 1.60026437 29.04979935
15.24445679 8.80173554 29.04937896
13.85856169 6.40124758 29.04981794
12.47277458 8.80148840 29.04935456
5.54347544 6.40122291 29.04982317
8.31542141 1.60017306 29.04930314
6.92945824 4.00064431 29.04980981
5.54356719 1.60018410 29.04982027
4.15755258 4.00068300 29.04956896
12.47263738 7.20078073 2.26535876
11.08705921 4.80085225 2.26526725
9.70103212 7.20100214 2.26598688
2.77232131 4.80015124 2.26700023
11.08661462 9.60141569 2.26529253
4.15726482 2.40098830 2.26674253
8.31540067 9.60151698 2.26512664
1.38698666 2.40091571 2.26615131
8.31523459 4.80093454 2.26510949
6.92947614 7.20108769 2.26519694
5.54268783 4.80029738 2.26639216
4.15751799 7.20010622 2.26564377
9.70129294 2.39997293 2.26521408
8.31535511 0.00013048 2.26521960
6.92842350 2.40065320 2.26556678
11.08684745 0.00018416 2.26503657
5.53369225 3.19802706 4.53582117
4.15973492 5.58853931 4.54169121
2.78473032 3.20183330 4.55020966
12.47325526 5.59676101 4.52362177
6.93540985 0.79632249 4.51693129
11.09126314 7.99604292 4.52119444
4.15888262 0.79088734 4.52111716
13.86381589 7.99711771 4.51600190
9.70255862 5.59313979 4.52463047
8.32178446 3.18910924 4.51067485
6.93391556 5.60018136 4.51734790
11.09182951 3.19303656 4.51674535
8.31569115 7.99584445 4.52258111
1.38574703 0.79726142 4.51620905
5.54191929 7.99998809 4.51370444
9.70357208 0.79448782 4.52740875
6.95728203 3.98594858 6.78101233
5.55648093 1.56508328 6.81347142
4.15937077 3.98152381 6.88480410
8.32284037 1.58478746 6.83380927
5.55901096 6.40878969 6.81146681
15.24825383 8.79107822 6.82697731
13.85107432 6.40492238 6.81998904
12.47864837 8.78770222 6.82420280
2.76603276 1.56622750 6.81621659
12.45441784 3.99074705 6.82024180
11.08913046 1.58735683 6.82661270
9.70841539 3.98794061 6.82889128
9.70513594 8.78234169 6.82538088
8.32328412 6.39094523 6.83745012
6.93277965 8.78815388 6.82349247
11.08682444 6.39076357 6.82790960
7.22221498 3.38736581 9.60668401
7.21877910 4.89200531 9.25004999
5.18361862 4.14114034 9.39022612
3.78750356 4.90892811 9.32079609
6.77580417 4.23123934 9.82727576
4.21506404 4.05305065 9.11710238
8.47616782 4.46579826 11.73487007
6.44462788 5.69935727 12.50033571
7.04523629 4.55833711 11.91722305
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4224307E+04 (-0.2538811E+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] -14406.983759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793113
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400455.65327267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54016754
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086569
eigenvalues EBANDS = 2457.16812720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.30723560 eV
energy without entropy = 4224.30636991 energy(sigma->0) = 4224.30694703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328472E+04 (-0.3929971E+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] -14406.983759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793113
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400455.65327267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54016754
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00152899
eigenvalues EBANDS = -1871.30169347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.16497975 eV
energy without entropy = -104.16345076 energy(sigma->0) = -104.16447009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219170E+03 (-0.3013960E+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] -14406.983759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793113
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400455.65327267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54016754
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01368308
eigenvalues EBANDS = -2193.23386929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.08194350 eV
energy without entropy = -426.09562658 energy(sigma->0) = -426.08650453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8460972E+01 (-0.8353276E+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] -14406.983759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793113
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400455.65327267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54016754
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389994
eigenvalues EBANDS = -2201.69505840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54291576 eV
energy without entropy = -434.55681570 energy(sigma->0) = -434.54754907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2885673E+00 (-0.2877459E+00)
number of electron 674.0000014 magnetization 69.8244379
augmentation part 188.6578023 magnetization 54.3001888
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.983759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10209E+02 rms(broyden)= 0.10208E+02
rms(prec ) = 0.10275E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793113
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400455.65327267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54016754
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01400830
eigenvalues EBANDS = -2201.98373403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83148303 eV
energy without entropy = -434.84549133 energy(sigma->0) = -434.83615246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.5401662E+02 (-0.1084841E+02)
number of electron 674.0000015 magnetization 66.6525923
augmentation part 198.9091782 magnetization 48.6848330
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.401967 electrons x Angstroem
Tr[quadrupol] -14396.100504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004727 eV
added-field ion interaction 7.282255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69526E+01 rms(broyden)= 0.69522E+01
rms(prec ) = 0.72696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92970811
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399696.85056049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.48576598
PAW double counting = 52280.04766599 -50571.74987999
entropy T*S EENTRO = 0.01061338
eigenvalues EBANDS = -2831.43967067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.81486468 eV
energy without entropy = -380.82547806 energy(sigma->0) = -380.81840247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.3015919E+03 (-0.3118888E+02)
number of electron 674.0000014 magnetization 64.9435234
augmentation part 184.9746797 magnetization 43.8474184
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.214498 electrons x Angstroem
Tr[quadrupol] -14414.826022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.795478 eV
added-field ion interaction -110.026913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13044E+02 rms(broyden)= 0.13043E+02
rms(prec ) = 0.16931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
1.2245 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1242.82978933
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400528.46175249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15360947
PAW double counting = 57179.42061724 -55512.94067370
entropy T*S EENTRO = -0.00147310
eigenvalues EBANDS = -2128.15841225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -682.40680249 eV
energy without entropy = -682.40532939 energy(sigma->0) = -682.40631145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) : 0.1628140E+03 (-0.1205834E+02)
number of electron 674.0000016 magnetization 62.6845287
augmentation part 197.3083167 magnetization 48.9835175
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.600445 electrons x Angstroem
Tr[quadrupol] -14412.210907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.379241 eV
added-field ion interaction 129.681954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92763E+01 rms(broyden)= 0.92760E+01
rms(prec ) = 0.11025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
1.5458 0.3919 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1482.95489261
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400106.11072947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.56125479
PAW double counting = 59476.49576838 -57837.21995663
entropy T*S EENTRO = -0.00623381
eigenvalues EBANDS = -2601.01933985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.59285096 eV
energy without entropy = -519.58661715 energy(sigma->0) = -519.59077303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1276522E+03 (-0.6299433E+01)
number of electron 674.0000015 magnetization 60.7454383
augmentation part 202.6439589 magnetization 47.2777876
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.860948 electrons x Angstroem
Tr[quadrupol] -14389.546586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021685 eV
added-field ion interaction 25.872410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43420E+01 rms(broyden)= 0.43419E+01
rms(prec ) = 0.51953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
1.7566 0.5910 0.4242 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.50290516
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399514.04459427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65489915
PAW double counting = 61753.05108033 -60138.13664642
entropy T*S EENTRO = 0.00533322
eigenvalues EBANDS = -2939.72510514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.94063496 eV
energy without entropy = -391.94596817 energy(sigma->0) = -391.94241269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.7270220E+01 (-0.3420220E+01)
number of electron 674.0000015 magnetization 59.0241504
augmentation part 200.7965779 magnetization 43.1209406
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.050278 electrons x Angstroem
Tr[quadrupol] -14403.099822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032271 eV
added-field ion interaction -31.561981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34576E+01 rms(broyden)= 0.34569E+01
rms(prec ) = 0.45625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
1.9245 0.6740 0.3826 0.3826 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.05792786
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399917.34782314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.79634583
PAW double counting = 61815.71101629 -60190.94954751
entropy T*S EENTRO = -0.00374661
eigenvalues EBANDS = -2483.68608064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.67041491 eV
energy without entropy = -384.66666830 energy(sigma->0) = -384.66916604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.1468992E+02 (-0.1948644E+01)
number of electron 674.0000016 magnetization 57.2333120
augmentation part 200.1533595 magnetization 42.3991820
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.790981 electrons x Angstroem
Tr[quadrupol] -14412.271918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018304 eV
added-field ion interaction 33.209788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48989E+01 rms(broyden)= 0.48986E+01
rms(prec ) = 0.65603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.1985 0.7501 0.4129 0.4129 0.1392 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.84366419
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400097.83177038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05579327
PAW double counting = 62339.14518998 -60716.06838646
entropy T*S EENTRO = 0.01198905
eigenvalues EBANDS = -2382.26831134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.36033867 eV
energy without entropy = -399.37232772 energy(sigma->0) = -399.36433502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9737
total energy-change (2. order) : 0.2237422E+02 (-0.6059090E+00)
number of electron 674.0000015 magnetization 56.6800266
augmentation part 200.5644243 magnetization 42.2799961
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.700000 electrons x Angstroem
Tr[quadrupol] -14405.880886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014335 eV
added-field ion interaction 25.212803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26874E+01 rms(broyden)= 0.26873E+01
rms(prec ) = 0.32280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
1.9798 0.7398 0.7398 0.3477 0.3477 0.1379 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.85064825
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399987.56477708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51558115
PAW double counting = 63138.55073226 -61524.06227305
entropy T*S EENTRO = -0.00118162
eigenvalues EBANDS = -2454.02634300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.98612008 eV
energy without entropy = -376.98493846 energy(sigma->0) = -376.98572621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) : 0.2845558E+01 (-0.2394227E+00)
number of electron 674.0000015 magnetization 55.9463426
augmentation part 200.8796578 magnetization 39.7294792
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.614340 electrons x Angstroem
Tr[quadrupol] -14403.957670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011041 eV
added-field ion interaction 12.962702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19757E+01 rms(broyden)= 0.19757E+01
rms(prec ) = 0.24540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5984
2.0024 0.6858 0.6858 0.3865 0.3865 0.1387 0.3047 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.60384046
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399943.39527766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57934196
PAW double counting = 62697.45495507 -61078.32900651
entropy T*S EENTRO = -0.00331189
eigenvalues EBANDS = -2488.80259675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.14056231 eV
energy without entropy = -374.13725042 energy(sigma->0) = -374.13945834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.1835728E+01 (-0.1575199E+00)
number of electron 674.0000015 magnetization 54.0917681
augmentation part 200.8949889 magnetization 38.6304768
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.511296 electrons x Angstroem
Tr[quadrupol] -14401.582205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007648 eV
added-field ion interaction 9.262938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12930E+01 rms(broyden)= 0.12930E+01
rms(prec ) = 0.13848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.1055 0.8364 0.8364 0.5875 0.3425 0.3425 0.1385 0.2883 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90747034
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399896.08593583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90227787
PAW double counting = 62652.46272471 -61032.60373363
entropy T*S EENTRO = -0.01198633
eigenvalues EBANDS = -2532.29860027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.97629013 eV
energy without entropy = -375.96430380 energy(sigma->0) = -375.97229469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.5171969E+01 (-0.1443288E+00)
number of electron 674.0000015 magnetization 51.6015213
augmentation part 201.0493251 magnetization 35.7579564
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.465836 electrons x Angstroem
Tr[quadrupol] -14398.750171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006348 eV
added-field ion interaction 11.219121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16180E+01 rms(broyden)= 0.16179E+01
rms(prec ) = 0.20292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.1310 0.9782 0.9782 0.5113 0.5113 0.3730 0.3730 0.1384 0.2095 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.86495227
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399849.23907096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.72438899
PAW double counting = 62870.00225032 -61252.18918470
entropy T*S EENTRO = -0.00508286
eigenvalues EBANDS = -2581.05800532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.14825925 eV
energy without entropy = -381.14317639 energy(sigma->0) = -381.14656496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.3880585E+01 (-0.1197650E+00)
number of electron 674.0000015 magnetization 49.7989319
augmentation part 200.6877850 magnetization 35.1390142
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.496901 electrons x Angstroem
Tr[quadrupol] -14399.399659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007223 eV
added-field ion interaction 11.967268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18822E+01 rms(broyden)= 0.18822E+01
rms(prec ) = 0.24191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
1.9487 1.0857 1.0857 0.6020 0.6020 0.3521 0.3521 0.3587 0.1384 0.2293
0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.61222523
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399892.88589387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41336302
PAW double counting = 62960.07672003 -61341.98652389
entropy T*S EENTRO = -0.01816261
eigenvalues EBANDS = -2540.99206548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.02884454 eV
energy without entropy = -385.01068194 energy(sigma->0) = -385.02279034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.1386381E+01 (-0.6841426E-01)
number of electron 674.0000015 magnetization 47.4461366
augmentation part 200.4604944 magnetization 32.2143916
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.399621 electrons x Angstroem
Tr[quadrupol] -14401.080607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004672 eV
added-field ion interaction 9.624406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15344E+01 rms(broyden)= 0.15344E+01
rms(prec ) = 0.20163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
1.8013 1.8013 0.9266 0.6267 0.6267 0.6752 0.3470 0.3470 0.1384 0.2427
0.1960 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.27191452
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399946.37347371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46481875
PAW double counting = 62844.67214577 -61224.55823107
entropy T*S EENTRO = -0.01151343
eigenvalues EBANDS = -2487.63237970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.41522586 eV
energy without entropy = -386.40371244 energy(sigma->0) = -386.41138805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.2074615E+01 (-0.8750534E-01)
number of electron 674.0000015 magnetization 44.7943796
augmentation part 200.2570150 magnetization 30.1052714
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.437825 electrons x Angstroem
Tr[quadrupol] -14402.961718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005608 eV
added-field ion interaction 10.544494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10021E+01 rms(broyden)= 0.10021E+01
rms(prec ) = 0.12030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
1.9251 1.9251 1.0382 0.6468 0.6468 0.6838 0.3530 0.3530 0.3120 0.1384
0.2471 0.2020 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.19106641
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399994.91042344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43644221
PAW double counting = 62848.51683477 -61228.08401076
entropy T*S EENTRO = -0.00806263
eigenvalues EBANDS = -2440.38317999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48984042 eV
energy without entropy = -388.48177780 energy(sigma->0) = -388.48715288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.3414979E+01 (-0.8038138E-01)
number of electron 674.0000015 magnetization 41.5125077
augmentation part 200.2952244 magnetization 27.5803455
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.556886 electrons x Angstroem
Tr[quadrupol] -14404.338132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009073 eV
added-field ion interaction 28.365806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64108E+00 rms(broyden)= 0.64104E+00
rms(prec ) = 0.67079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
2.3696 1.9342 0.9420 0.9420 0.6881 0.6881 0.5737 0.3527 0.3527 0.3233
0.1384 0.2353 0.2001 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.00891347
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400004.53928875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.63828177
PAW double counting = 62859.38424703 -61239.51387574
entropy T*S EENTRO = -0.01477299
eigenvalues EBANDS = -2448.61981679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.90481897 eV
energy without entropy = -391.89004599 energy(sigma->0) = -391.89989465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.4225667E+01 (-0.1090355E+00)
number of electron 674.0000015 magnetization 38.7845557
augmentation part 200.3902732 magnetization 26.0875944
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.626009 electrons x Angstroem
Tr[quadrupol] -14404.227922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011465 eV
added-field ion interaction 35.622187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62890E+00 rms(broyden)= 0.62889E+00
rms(prec ) = 0.65385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.6659 1.9617 1.0460 1.0460 0.7090 0.7090 0.4664 0.4664 0.3509 0.3509
0.1384 0.2705 0.2365 0.2011 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.26290236
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399986.85630740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76590108
PAW double counting = 62805.06277367 -61185.35998460
entropy T*S EENTRO = -0.01460339
eigenvalues EBANDS = -2474.74266087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.13048613 eV
energy without entropy = -396.11588273 energy(sigma->0) = -396.12561833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.2745629E+01 (-0.7581012E-01)
number of electron 674.0000015 magnetization 35.7533057
augmentation part 200.4291339 magnetization 24.0218916
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.626139 electrons x Angstroem
Tr[quadrupol] -14403.974772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011469 eV
added-field ion interaction 33.761428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54799E+00 rms(broyden)= 0.54798E+00
rms(prec ) = 0.56592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
2.8851 2.0567 1.1240 1.1240 0.6954 0.6954 0.5994 0.5994 0.3507 0.3507
0.3125 0.1384 0.2419 0.1929 0.1989 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.40213885
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399976.90471787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.89893178
PAW double counting = 62743.51036276 -61123.60273643
entropy T*S EENTRO = -0.01778661
eigenvalues EBANDS = -2483.91380064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.87611516 eV
energy without entropy = -398.85832854 energy(sigma->0) = -398.87018628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11725
total energy-change (2. order) :-0.3335865E+01 (-0.8909594E-01)
number of electron 674.0000015 magnetization 31.1346378
augmentation part 200.3530495 magnetization 20.5667748
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.600301 electrons x Angstroem
Tr[quadrupol] -14404.162281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010542 eV
added-field ion interaction 28.786098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50869E+00 rms(broyden)= 0.50868E+00
rms(prec ) = 0.52319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
3.3633 2.1901 1.2438 1.2438 0.6710 0.6710 0.7534 0.7534 0.3516 0.3516
0.4242 0.2970 0.1384 0.2384 0.1881 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.42773551
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399980.51489574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.46036119
PAW double counting = 62668.33900220 -61047.90183855
entropy T*S EENTRO = -0.01388141
eigenvalues EBANDS = -2476.75995626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21198004 eV
energy without entropy = -402.19809863 energy(sigma->0) = -402.20735290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.4304008E+01 (-0.1593992E+00)
number of electron 674.0000015 magnetization 24.8229966
augmentation part 200.1891684 magnetization 15.9593800
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.503585 electrons x Angstroem
Tr[quadrupol] -14404.664481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007419 eV
added-field ion interaction 21.143295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51068E+00 rms(broyden)= 0.51067E+00
rms(prec ) = 0.54722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
5.3392 2.2205 1.3349 1.3349 0.8799 0.8799 0.6849 0.6849 0.5563 0.3517
0.3517 0.3289 0.1384 0.2885 0.2377 0.2009 0.1924 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.78805632
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399990.04885195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.24266824
PAW double counting = 62557.18004406 -60935.95227252
entropy T*S EENTRO = -0.01929884
eigenvalues EBANDS = -2461.45782592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.51598760 eV
energy without entropy = -406.49668875 energy(sigma->0) = -406.50955465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13278
total energy-change (2. order) :-0.3816746E+01 (-0.2130201E+00)
number of electron 674.0000015 magnetization 19.4184761
augmentation part 200.0632098 magnetization 13.4633545
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.379064 electrons x Angstroem
Tr[quadrupol] -14405.911440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004204 eV
added-field ion interaction 14.784225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61216E+00 rms(broyden)= 0.61214E+00
rms(prec ) = 0.65585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
6.3462 2.3018 1.3918 1.3918 0.9122 0.9122 0.6888 0.6888 0.5518 0.3517
0.3517 0.3412 0.2988 0.1384 0.2374 0.2038 0.1940 0.1940 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.43220130
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400003.37979404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38260256
PAW double counting = 62440.20788571 -60818.58839065
entropy T*S EENTRO = -0.02507597
eigenvalues EBANDS = -2443.11365536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33273343 eV
energy without entropy = -410.30765747 energy(sigma->0) = -410.32437478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12231
total energy-change (2. order) :-0.1935238E+01 (-0.9568713E-01)
number of electron 674.0000015 magnetization 18.7377655
augmentation part 200.0223022 magnetization 15.0051938
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.243924 electrons x Angstroem
Tr[quadrupol] -14407.170790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001741 eV
added-field ion interaction 7.330166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58016E+00 rms(broyden)= 0.58016E+00
rms(prec ) = 0.60699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
6.3876 2.3075 1.3999 1.3999 0.9116 0.9116 0.6890 0.6890 0.5475 0.3518
0.3518 0.3374 0.2987 0.1384 0.2373 0.2028 0.1926 0.1926 0.1562 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98060580
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400015.13920464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81107922
PAW double counting = 62320.26940192 -60698.19796270
entropy T*S EENTRO = -0.01791478
eigenvalues EBANDS = -2424.72546932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26797149 eV
energy without entropy = -412.25005671 energy(sigma->0) = -412.26199990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.5330911E+00 (-0.4271791E-02)
number of electron 674.0000015 magnetization 18.6067551
augmentation part 200.0067951 magnetization 15.1342315
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.221163 electrons x Angstroem
Tr[quadrupol] -14407.269989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001431 eV
added-field ion interaction 5.326440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55790E+00 rms(broyden)= 0.55790E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
6.5632 2.3172 1.4218 1.4218 0.9082 0.9082 0.6899 0.6899 0.5415 0.3517
0.3517 0.3264 0.3264 0.3318 0.2954 0.1384 0.2377 0.2022 0.1936 0.1936
0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97718919
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400017.63975645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30773889
PAW double counting = 62307.52152849 -60685.38815524
entropy T*S EENTRO = -0.01606085
eigenvalues EBANDS = -2420.31503963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80106259 eV
energy without entropy = -412.78500174 energy(sigma->0) = -412.79570897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.9095820E-01 (-0.1142136E-02)
number of electron 674.0000015 magnetization 17.0905942
augmentation part 200.0050076 magnetization 13.6764525
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.218970 electrons x Angstroem
Tr[quadrupol] -14407.253260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction 4.620302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55682E+00 rms(broyden)= 0.55682E+00
rms(prec ) = 0.58206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
6.6957 2.3203 1.4074 1.4074 0.9143 0.9143 0.6889 0.6889 0.5485 0.4710
0.4710 0.3517 0.3517 0.3385 0.2982 0.1384 0.2378 0.2072 0.1969 0.1969
0.1859 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.27107927
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400018.22526057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22126078
PAW double counting = 62305.64587429 -60683.50729551
entropy T*S EENTRO = -0.01559472
eigenvalues EBANDS = -2419.03357733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89202078 eV
energy without entropy = -412.87642606 energy(sigma->0) = -412.88682254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.3868527E+00 (-0.4158981E-02)
number of electron 674.0000015 magnetization 10.5469951
augmentation part 200.0039317 magnetization 7.7486515
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.199602 electrons x Angstroem
Tr[quadrupol] -14407.659465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001166 eV
added-field ion interaction 4.211633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54115E+00 rms(broyden)= 0.54115E+00
rms(prec ) = 0.55685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
8.9501 2.3222 1.5192 1.5192 1.4110 1.4110 0.6883 0.6883 0.8257 0.8257
0.5783 0.3517 0.3517 0.3633 0.3633 0.3068 0.1384 0.2593 0.2381 0.2005
0.1901 0.1942 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86264816
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400020.14237606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80335991
PAW double counting = 62279.18471734 -60657.04506872
entropy T*S EENTRO = -0.00805501
eigenvalues EBANDS = -2416.68559214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27887351 eV
energy without entropy = -413.27081850 energy(sigma->0) = -413.27618851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15115
total energy-change (2. order) :-0.7818216E+00 (-0.3091725E-01)
number of electron 674.0000015 magnetization 5.5661981
augmentation part 200.0183897 magnetization 3.9881087
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.097943 electrons x Angstroem
Tr[quadrupol] -14409.131914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 1.774392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42999E+00 rms(broyden)= 0.42999E+00
rms(prec ) = 0.45258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
13.3191 2.1094 2.0449 2.0449 1.1650 1.1650 0.6903 0.6903 0.7694 0.7150
0.7150 0.3516 0.3516 0.4164 0.4164 0.3449 0.3092 0.1384 0.2505 0.2379
0.2005 0.1899 0.1943 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42629181
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400026.34957599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93451207
PAW double counting = 62179.53685500 -60557.30640810
entropy T*S EENTRO = 0.00870018
eigenvalues EBANDS = -2408.06256308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06069510 eV
energy without entropy = -414.06939528 energy(sigma->0) = -414.06359516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14457
total energy-change (2. order) :-0.1577530E+00 (-0.1289486E-01)
number of electron 674.0000015 magnetization 6.7218784
augmentation part 200.0102160 magnetization 6.1223244
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.004704 electrons x Angstroem
Tr[quadrupol] -14410.539836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.085213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40133E+00 rms(broyden)= 0.40133E+00
rms(prec ) = 0.42672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
14.0457 2.0279 1.9569 1.9569 1.1739 1.1739 0.6920 0.6920 0.7813 0.7813
0.7574 0.4936 0.4936 0.3516 0.3516 0.3616 0.3056 0.1384 0.2508 0.2382
0.2235 0.2003 0.1899 0.1945 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56696701
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400037.08732931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64321064
PAW double counting = 62160.10139247 -60538.07802045
entropy T*S EENTRO = 0.00865383
eigenvalues EBANDS = -2395.12481526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21844807 eV
energy without entropy = -414.22710190 energy(sigma->0) = -414.22133268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12794
total energy-change (2. order) :-0.5213053E+00 (-0.7322650E-02)
number of electron 674.0000015 magnetization 6.5181679
augmentation part 199.9800479 magnetization 5.5606104
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.003292 electrons x Angstroem
Tr[quadrupol] -14410.423701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.059646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32339E+00 rms(broyden)= 0.32339E+00
rms(prec ) = 0.34159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
15.6873 1.9770 1.9770 1.9616 1.2810 1.2810 0.9679 0.9679 0.6915 0.6915
0.6124 0.6124 0.5759 0.3516 0.3516 0.3921 0.3323 0.3066 0.1384 0.2509
0.2379 0.2004 0.1943 0.1899 0.1596 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71182579
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400038.51588255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17167396
PAW double counting = 62232.51802517 -60610.82179447
entropy T*S EENTRO = 0.00609793
eigenvalues EBANDS = -2393.56119222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73975337 eV
energy without entropy = -414.74585130 energy(sigma->0) = -414.74178601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12921
total energy-change (2. order) :-0.6694317E+00 (-0.7070412E-02)
number of electron 674.0000015 magnetization 3.1002711
augmentation part 199.9729405 magnetization 2.1093305
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.023101 electrons x Angstroem
Tr[quadrupol] -14410.562250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.418511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28095E+00 rms(broyden)= 0.28094E+00
rms(prec ) = 0.30816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
18.8201 2.2103 2.2103 1.9635 1.2999 1.2999 1.0871 1.0871 0.6903 0.6903
0.6658 0.6658 0.5223 0.3516 0.3516 0.4540 0.3845 0.3021 0.3021 0.1384
0.2500 0.2377 0.2005 0.1899 0.1943 0.1593 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23365335
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400035.08409311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44017140
PAW double counting = 62297.27240737 -60675.95963367
entropy T*S EENTRO = 0.00879873
eigenvalues EBANDS = -2396.07198215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40918507 eV
energy without entropy = -415.41798380 energy(sigma->0) = -415.41211798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12716
total energy-change (2. order) :-0.3911577E+00 (-0.6566339E-02)
number of electron 674.0000015 magnetization 1.8646971
augmentation part 199.9996006 magnetization 1.4547037
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.118824 electrons x Angstroem
Tr[quadrupol] -14411.215611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -2.507213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23410E+00 rms(broyden)= 0.23410E+00
rms(prec ) = 0.27390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
21.2114 2.3645 2.3645 1.9233 1.4392 1.4392 1.0731 1.0731 0.6908 0.6908
0.7177 0.7177 0.6161 0.3516 0.3516 0.4496 0.4496 0.3563 0.3045 0.1384
0.2649 0.2475 0.2378 0.2004 0.1943 0.1899 0.1594 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14455443
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400025.21895946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78978593
PAW double counting = 62301.21880735 -60680.12682091
entropy T*S EENTRO = 0.00512049
eigenvalues EBANDS = -2403.36432356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80034273 eV
energy without entropy = -415.80546322 energy(sigma->0) = -415.80204956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.1966892E+00 (-0.2550258E-02)
number of electron 674.0000015 magnetization 1.6653190
augmentation part 200.0232435 magnetization 1.5065620
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.134959 electrons x Angstroem
Tr[quadrupol] -14411.130682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -2.847656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22120E+00 rms(broyden)= 0.22120E+00
rms(prec ) = 0.26591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
21.9987 2.3987 2.3987 1.8319 1.5978 1.5978 1.0300 1.0300 0.6917 0.6917
0.7515 0.7515 0.6701 0.4660 0.4660 0.3516 0.3516 0.3950 0.3349 0.1384
0.3033 0.2516 0.2516 0.2380 0.2005 0.1900 0.1943 0.1594 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80399155
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -400011.02710654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42992928
PAW double counting = 62323.28235774 -60702.43192576
entropy T*S EENTRO = 0.00397462
eigenvalues EBANDS = -2416.80974587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99703197 eV
energy without entropy = -416.00100658 energy(sigma->0) = -415.99835684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.1627557E+00 (-0.1137607E-02)
number of electron 674.0000015 magnetization 1.2596587
augmentation part 200.0444920 magnetization 1.1394168
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.114917 electrons x Angstroem
Tr[quadrupol] -14410.679222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -2.424766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18998E+00 rms(broyden)= 0.18998E+00
rms(prec ) = 0.22867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
22.9814 2.4343 2.4343 1.8301 1.8301 1.5794 1.0793 1.0793 0.6916 0.6916
0.7987 0.7987 0.6296 0.5702 0.5702 0.3516 0.3516 0.4393 0.3646 0.1384
0.2956 0.2956 0.2505 0.2376 0.2376 0.2005 0.1900 0.1943 0.1594 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22702812
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399996.23502150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16688778
PAW double counting = 62340.11843813 -60719.43802902
entropy T*S EENTRO = 0.00411579
eigenvalues EBANDS = -2431.75469996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15978765 eV
energy without entropy = -416.16390344 energy(sigma->0) = -416.16115958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.1388354E+00 (-0.1032049E-02)
number of electron 674.0000015 magnetization 0.9188309
augmentation part 200.0782014 magnetization 0.8796081
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.085153 electrons x Angstroem
Tr[quadrupol] -14410.126358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -1.796740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17049E+00 rms(broyden)= 0.17049E+00
rms(prec ) = 0.20331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
23.5388 2.6131 2.6131 1.8585 1.8585 1.4631 1.1337 1.1337 0.8370 0.8370
0.6911 0.6911 0.6385 0.6385 0.5521 0.3516 0.3516 0.4522 0.3800 0.3084
0.3084 0.1384 0.2531 0.2380 0.2444 0.2005 0.1943 0.1900 0.1594 0.1699
0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85522828
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399978.46057673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91778778
PAW double counting = 62350.54174080 -60730.03364544
entropy T*S EENTRO = 0.00251305
eigenvalues EBANDS = -2449.87316381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29862305 eV
energy without entropy = -416.30113610 energy(sigma->0) = -416.29946073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.7151371E-01 (-0.7800092E-03)
number of electron 674.0000015 magnetization 0.9581601
augmentation part 200.1049730 magnetization 0.9824335
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.056472 electrons x Angstroem
Tr[quadrupol] -14409.535233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -1.191575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12413E+00 rms(broyden)= 0.12413E+00
rms(prec ) = 0.14550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
23.6521 2.6789 2.6789 1.8769 1.8769 1.4652 1.1723 1.1723 0.8948 0.8948
0.6907 0.6907 0.6894 0.6894 0.5769 0.3516 0.3516 0.4367 0.4367 0.3564
0.2981 0.2981 0.1384 0.2518 0.2380 0.2439 0.2005 0.1943 0.1900 0.1594
0.1695 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46051179
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399961.00351561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74950145
PAW double counting = 62356.97251335 -60736.58953281
entropy T*S EENTRO = 0.00283350
eigenvalues EBANDS = -2467.71394144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37013676 eV
energy without entropy = -416.37297026 energy(sigma->0) = -416.37108126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.1117083E+00 (-0.3293406E-03)
number of electron 674.0000015 magnetization 1.1018387
augmentation part 200.1160581 magnetization 1.1088702
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.032003 electrons x Angstroem
Tr[quadrupol] -14409.075237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.439136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10740E+00 rms(broyden)= 0.10740E+00
rms(prec ) = 0.12590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
23.6401 2.7012 2.7012 1.8797 1.8797 1.5195 1.2048 1.2048 0.9520 0.9520
0.6908 0.6908 0.7179 0.7179 0.5865 0.3516 0.3516 0.4451 0.4451 0.3750
0.3484 0.1384 0.3026 0.2917 0.2508 0.2378 0.2434 0.2005 0.1943 0.1900
0.1594 0.1702 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21301385
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399949.36409382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60548557
PAW double counting = 62360.44915421 -60740.09797175
entropy T*S EENTRO = 0.00244228
eigenvalues EBANDS = -2479.04136842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48184507 eV
energy without entropy = -416.48428735 energy(sigma->0) = -416.48265916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.6662679E-01 (-0.2829112E-03)
number of electron 674.0000015 magnetization 1.1027573
augmentation part 200.1237666 magnetization 1.0655466
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.008017 electrons x Angstroem
Tr[quadrupol] -14408.531807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.432279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99595E-01 rms(broyden)= 0.99594E-01
rms(prec ) = 0.12053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
23.7214 2.7674 2.7674 1.9527 1.9527 1.7361 1.1762 1.1762 1.0842 1.0842
0.6912 0.6912 0.7772 0.7772 0.5967 0.5967 0.4872 0.4872 0.3516 0.3516
0.3652 0.1384 0.3059 0.3059 0.2725 0.2509 0.2379 0.2417 0.2005 0.1943
0.1900 0.1594 0.1702 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08445702
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399936.11181496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51545143
PAW double counting = 62363.17704966 -60742.82899762
entropy T*S EENTRO = 0.00230404
eigenvalues EBANDS = -2494.13841443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54847185 eV
energy without entropy = -416.55077589 energy(sigma->0) = -416.54923987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12281
total energy-change (2. order) :-0.6456775E-01 (-0.7633494E-03)
number of electron 674.0000015 magnetization 0.9946722
augmentation part 200.1430575 magnetization 0.9187147
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.077790 electrons x Angstroem
Tr[quadrupol] -14407.420571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 4.194456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82748E-01 rms(broyden)= 0.82747E-01
rms(prec ) = 0.10128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
23.7460 3.2955 2.0613 2.0613 2.1108 2.1108 1.2183 1.2183 1.0866 1.0866
0.6912 0.6912 0.8312 0.8312 0.6539 0.6539 0.3516 0.3516 0.4750 0.4750
0.4299 0.3558 0.1384 0.3024 0.3024 0.2641 0.2501 0.2378 0.2421 0.2005
0.1943 0.1900 0.1594 0.1701 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84645938
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399907.76386891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38696035
PAW double counting = 62366.80182273 -60746.46233984
entropy T*S EENTRO = 0.00204460
eigenvalues EBANDS = -2526.17561091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61303960 eV
energy without entropy = -416.61508420 energy(sigma->0) = -416.61372113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12319
total energy-change (2. order) :-0.6495909E-01 (-0.7321586E-03)
number of electron 674.0000015 magnetization 0.9563450
augmentation part 200.1612166 magnetization 0.8600825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.135583 electrons x Angstroem
Tr[quadrupol] -14406.288296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 6.501608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58777E-01 rms(broyden)= 0.58775E-01
rms(prec ) = 0.66711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
23.6529 3.9336 2.1783 2.1783 2.0301 2.0301 1.3378 1.3378 1.1167 1.1167
0.9101 0.9101 0.6912 0.6912 0.6977 0.6977 0.5539 0.4747 0.4747 0.3516
0.3516 0.3621 0.1384 0.3081 0.3081 0.2843 0.2514 0.2457 0.2382 0.2382
0.2005 0.1943 0.1900 0.1594 0.1701 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.15325091
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399880.14566612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26068440
PAW double counting = 62369.35034989 -60749.00679474
entropy T*S EENTRO = 0.00203294
eigenvalues EBANDS = -2556.04334898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67799869 eV
energy without entropy = -416.68003163 energy(sigma->0) = -416.67867634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12615
total energy-change (2. order) :-0.1042513E+00 (-0.8894185E-03)
number of electron 674.0000015 magnetization 0.9460175
augmentation part 200.1787870 magnetization 0.8126188
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.201304 electrons x Angstroem
Tr[quadrupol] -14404.950233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction 8.451848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53214E-01 rms(broyden)= 0.53211E-01
rms(prec ) = 0.56798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
23.5431 4.6003 2.1656 2.1656 1.9147 1.9147 1.4944 1.4944 1.1353 1.1353
0.9489 0.9489 0.6911 0.6911 0.7130 0.7130 0.6087 0.4768 0.4768 0.3516
0.3516 0.3725 0.3480 0.3028 0.3028 0.1384 0.2630 0.2499 0.2381 0.2414
0.2005 0.1900 0.1943 0.1958 0.1594 0.1701 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.10284312
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399849.62810485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10255693
PAW double counting = 62376.01952516 -60755.68663075
entropy T*S EENTRO = 0.00209282
eigenvalues EBANDS = -2588.44602539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78224995 eV
energy without entropy = -416.78434277 energy(sigma->0) = -416.78294755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12064
total energy-change (2. order) :-0.5010566E-01 (-0.6279720E-03)
number of electron 674.0000015 magnetization 0.8517582
augmentation part 200.1906570 magnetization 0.6871333
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.258102 electrons x Angstroem
Tr[quadrupol] -14403.786656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001949 eV
added-field ion interaction 10.066460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53018E-01 rms(broyden)= 0.53016E-01
rms(prec ) = 0.59878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
23.5305 5.1316 2.2394 2.2394 1.9601 1.9601 1.8900 1.1450 1.1450 1.1082
1.1082 0.6911 0.6911 0.7962 0.7962 0.6778 0.6778 0.5518 0.4659 0.4659
0.3516 0.3516 0.3622 0.1384 0.3211 0.3007 0.2917 0.2548 0.2504 0.2378
0.2405 0.2005 0.1943 0.1900 0.1594 0.1701 0.1679 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71669103
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399824.01863752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01471682
PAW double counting = 62383.41588292 -60763.10303955
entropy T*S EENTRO = 0.00244743
eigenvalues EBANDS = -2615.61190974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83235560 eV
energy without entropy = -416.83480303 energy(sigma->0) = -416.83317141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.3116939E-01 (-0.1641683E-03)
number of electron 674.0000015 magnetization 0.6543964
augmentation part 200.1942563 magnetization 0.4976540
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.281287 electrons x Angstroem
Tr[quadrupol] -14403.259354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002315 eV
added-field ion interaction 10.131478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47399E-01 rms(broyden)= 0.47399E-01
rms(prec ) = 0.53084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
23.6637 5.8238 2.4008 2.4008 2.2120 1.9985 1.9985 1.1667 1.1667 1.0798
1.0798 0.8740 0.8740 0.6912 0.6912 0.7003 0.7003 0.6120 0.4747 0.4747
0.3516 0.3516 0.4202 0.3607 0.1384 0.3050 0.3050 0.2803 0.2519 0.2375
0.2448 0.2419 0.2005 0.1943 0.1900 0.1594 0.1701 0.1682 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78134390
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399813.10472144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96736215
PAW double counting = 62386.18095997 -60765.88631634
entropy T*S EENTRO = 0.00242432
eigenvalues EBANDS = -2626.55607054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86352500 eV
energy without entropy = -416.86594932 energy(sigma->0) = -416.86433310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.7095500E-01 (-0.2390724E-03)
number of electron 674.0000015 magnetization 0.2859859
augmentation part 200.1997888 magnetization 0.1613602
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.304800 electrons x Angstroem
Tr[quadrupol] -14402.716256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002718 eV
added-field ion interaction 10.978387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37328E-01 rms(broyden)= 0.37327E-01
rms(prec ) = 0.40060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
23.9453 7.4069 2.5326 2.5326 2.2722 2.0224 2.0224 1.2080 1.2080 1.1792
1.1792 0.9448 0.9448 0.6912 0.6912 0.7168 0.7168 0.6907 0.5739 0.4765
0.4765 0.3516 0.3516 0.3716 0.3597 0.1384 0.3046 0.3046 0.2757 0.2505
0.2465 0.2377 0.2398 0.2005 0.1943 0.1900 0.1594 0.1701 0.1682 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.62784884
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399801.20443257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88124852
PAW double counting = 62385.92052527 -60765.65006434
entropy T*S EENTRO = 0.00252344
eigenvalues EBANDS = -2639.26362217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93448000 eV
energy without entropy = -416.93700344 energy(sigma->0) = -416.93532115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.1087377E+00 (-0.5626758E-03)
number of electron 674.0000015 magnetization 0.0378202
augmentation part 200.2014603 magnetization -0.0125346
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.315235 electrons x Angstroem
Tr[quadrupol] -14402.190856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002907 eV
added-field ion interaction 11.354219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35380E-01 rms(broyden)= 0.35379E-01
rms(prec ) = 0.40858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
24.1182 8.5189 2.5751 2.5751 2.2319 2.0308 2.0308 1.3351 1.3351 1.2074
1.2074 0.9451 0.9451 0.6912 0.6912 0.7319 0.7319 0.7114 0.6087 0.3516
0.3516 0.4670 0.4670 0.4728 0.3666 0.3507 0.1384 0.3036 0.3036 0.2757
0.2506 0.2454 0.2375 0.2401 0.2005 0.1943 0.1900 0.1594 0.1701 0.1682
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00349208
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399790.02286479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75903403
PAW double counting = 62381.00464533 -60760.73661861
entropy T*S EENTRO = 0.00260585
eigenvalues EBANDS = -2650.80500459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04321768 eV
energy without entropy = -417.04582354 energy(sigma->0) = -417.04408630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11711
total energy-change (2. order) :-0.6806141E-01 (-0.3140042E-03)
number of electron 674.0000015 magnetization -0.0747918
augmentation part 200.1978162 magnetization -0.0704983
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.315910 electrons x Angstroem
Tr[quadrupol] -14402.492430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002920 eV
added-field ion interaction 21.746698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27726E-01 rms(broyden)= 0.27726E-01
rms(prec ) = 0.31977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
24.1987 9.3828 2.6260 2.6260 2.1249 2.1249 1.7303 1.7303 1.6050 1.2032
1.2032 0.9145 0.9145 0.6912 0.6912 0.8089 0.8089 0.7053 0.7053 0.5660
0.4729 0.4729 0.3516 0.3516 0.3828 0.3625 0.1384 0.3063 0.3063 0.3046
0.2750 0.2503 0.2460 0.2376 0.2398 0.2005 0.1943 0.1900 0.1594 0.1701
0.1682 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.39595864
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399786.93054269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68653922
PAW double counting = 62378.16493744 -60757.90156219
entropy T*S EENTRO = 0.00255693
eigenvalues EBANDS = -2664.28065946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11127910 eV
energy without entropy = -417.11383603 energy(sigma->0) = -417.11213141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.3728145E-01 (-0.1714583E-03)
number of electron 674.0000015 magnetization -0.1223859
augmentation part 200.1909695 magnetization -0.0897939
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.296028 electrons x Angstroem
Tr[quadrupol] -14402.287768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002564 eV
added-field ion interaction 15.078628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22619E-01 rms(broyden)= 0.22619E-01
rms(prec ) = 0.27640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
24.2886 9.6196 2.7730 2.7730 2.0912 2.0912 2.0461 2.0461 1.3460 1.1968
1.1968 0.9066 0.9066 0.8987 0.8987 0.6912 0.6912 0.6928 0.6928 0.5742
0.4852 0.4852 0.3516 0.3516 0.4737 0.3741 0.3594 0.1384 0.3049 0.3049
0.2850 0.2736 0.2505 0.2455 0.2376 0.2399 0.2005 0.1943 0.1900 0.1594
0.1701 0.1682 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.72824461
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399789.47414647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65516145
PAW double counting = 62376.87016285 -60756.61030142
entropy T*S EENTRO = 0.00238480
eigenvalues EBANDS = -2655.07155938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14856055 eV
energy without entropy = -417.15094535 energy(sigma->0) = -417.14935548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.1305246E-01 (-0.6619660E-04)
number of electron 674.0000015 magnetization -0.1344530
augmentation part 200.1854275 magnetization -0.0881688
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.275642 electrons x Angstroem
Tr[quadrupol] -14402.318453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction 11.572975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17495E-01 rms(broyden)= 0.17494E-01
rms(prec ) = 0.21864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
24.3696 9.8098 3.0280 3.0280 2.3632 2.3632 1.9354 1.9354 1.3280 1.1987
1.1987 0.9740 0.9740 0.9223 0.9223 0.6912 0.6912 0.7132 0.7132 0.5993
0.5993 0.4765 0.4765 0.3516 0.3516 0.3884 0.3631 0.1384 0.3276 0.3045
0.3045 0.2755 0.2582 0.2507 0.2453 0.2376 0.2399 0.2005 0.1943 0.1900
0.1594 0.1701 0.1682 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22293225
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399793.86851421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65059318
PAW double counting = 62375.68940910 -60755.42624397
entropy T*S EENTRO = 0.00232955
eigenvalues EBANDS = -2647.18361191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16161300 eV
energy without entropy = -417.16394256 energy(sigma->0) = -417.16238952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.1461125E-01 (-0.6008255E-04)
number of electron 674.0000015 magnetization -0.0653501
augmentation part 200.1799797 magnetization -0.0150385
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.254820 electrons x Angstroem
Tr[quadrupol] -14402.489738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction 9.938464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10952E-01 rms(broyden)= 0.10951E-01
rms(prec ) = 0.12586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
24.2810 9.3503 2.9209 2.2626 2.2626 1.7792 1.7792 1.2122 1.2122 1.0124
0.9268 0.9268 0.7909 0.7909 0.6790 0.6790 0.4526 0.4526 0.5075 0.5075
0.4935 0.4935 0.3656 0.3504 0.1569 0.1569 0.1642 0.1692 0.1680 0.1886
0.1940 0.3098 0.3098 0.2959 0.2746 0.2369 0.2539 0.2402 0.2446 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.58874475
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399799.39139096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64919254
PAW double counting = 62373.93058748 -60753.65205540
entropy T*S EENTRO = 0.00233293
eigenvalues EBANDS = -2640.05512861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17622426 eV
energy without entropy = -417.17855719 energy(sigma->0) = -417.17700190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.2971620E-02 (-0.3669705E-04)
number of electron 674.0000015 magnetization 0.0266321
augmentation part 200.1760149 magnetization 0.0576533
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.240753 electrons x Angstroem
Tr[quadrupol] -14402.647940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001696 eV
added-field ion interaction 9.389825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72014E-02 rms(broyden)= 0.72002E-02
rms(prec ) = 0.77835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
24.0777 9.9717 2.9262 2.3790 2.3790 1.7865 1.7865 1.2006 1.2006 1.0759
1.0759 0.9078 0.9078 0.7775 0.7775 0.6555 0.5410 0.5410 0.4622 0.4622
0.4756 0.4756 0.3669 0.3514 0.3514 0.1533 0.1533 0.1643 0.1694 0.1681
0.1885 0.1940 0.3048 0.3048 0.3036 0.2743 0.2533 0.2377 0.2414 0.2414
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04030986
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399803.98118117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66558600
PAW double counting = 62370.52261118 -60750.19636423
entropy T*S EENTRO = 0.00245280
eigenvalues EBANDS = -2634.98410332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17919588 eV
energy without entropy = -417.18164868 energy(sigma->0) = -417.18001348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.1775398E-01 (-0.3121121E-04)
number of electron 674.0000015 magnetization -0.0030606
augmentation part 200.1726309 magnetization 0.0034657
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.230943 electrons x Angstroem
Tr[quadrupol] -14402.705314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001560 eV
added-field ion interaction 9.007239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58241E-02 rms(broyden)= 0.58236E-02
rms(prec ) = 0.77999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
24.1613 10.5022 2.9269 2.4473 2.4473 1.8197 1.8197 1.3540 1.3540 1.2245
1.2245 0.9291 0.9291 0.7448 0.7448 0.6638 0.6638 0.4786 0.4786 0.5046
0.5046 0.5126 0.4507 0.3654 0.3349 0.3349 0.1534 0.1534 0.1643 0.1694
0.1681 0.1884 0.1940 0.3180 0.2983 0.2983 0.2744 0.2535 0.2370 0.2460
0.2433 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65785881
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399806.13842653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65853942
PAW double counting = 62371.75268358 -60751.42145607
entropy T*S EENTRO = 0.00241858
eigenvalues EBANDS = -2632.46006066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19694986 eV
energy without entropy = -417.19936844 energy(sigma->0) = -417.19775605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.1902145E-01 (-0.2060326E-04)
number of electron 674.0000015 magnetization -0.0130817
augmentation part 200.1732963 magnetization -0.0061076
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.223569 electrons x Angstroem
Tr[quadrupol] -14402.730027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction 8.719635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66468E-02 rms(broyden)= 0.66466E-02
rms(prec ) = 0.92794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
24.1422 11.1734 2.9142 2.6399 2.6399 1.8019 1.8019 1.4411 1.4411 1.2044
1.2044 0.9384 0.9384 0.7302 0.7302 0.7079 0.7079 0.5677 0.5677 0.5211
0.4811 0.4811 0.4132 0.4132 0.3675 0.3460 0.3460 0.1518 0.1518 0.1643
0.1681 0.1695 0.1887 0.1941 0.3078 0.3020 0.2975 0.2744 0.2534 0.2463
0.2372 0.2420 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.37035290
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399806.81682254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63919048
PAW double counting = 62371.19359698 -60750.86450002
entropy T*S EENTRO = 0.00247322
eigenvalues EBANDS = -2631.49175534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21597131 eV
energy without entropy = -417.21844453 energy(sigma->0) = -417.21679572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9547
total energy-change (2. order) :-0.8012043E-02 (-0.1416547E-04)
number of electron 674.0000015 magnetization 0.0019360
augmentation part 200.1743043 magnetization 0.0075983
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.218711 electrons x Angstroem
Tr[quadrupol] -14402.743181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001399 eV
added-field ion interaction 8.530141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49063E-02 rms(broyden)= 0.49062E-02
rms(prec ) = 0.67030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
24.0692 11.6910 2.9329 2.7195 2.7195 1.8646 1.8646 1.4568 1.4568 1.1657
1.1657 0.9433 0.9433 0.8540 0.8540 0.7297 0.7297 0.5862 0.5862 0.5707
0.4510 0.4510 0.4726 0.4726 0.3676 0.3557 0.3557 0.1530 0.1530 0.1643
0.1694 0.1681 0.1886 0.1941 0.3198 0.3097 0.3005 0.2963 0.2744 0.2536
0.2462 0.2380 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.18092193
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399807.26069165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63110978
PAW double counting = 62370.68190587 -60750.35354078
entropy T*S EENTRO = 0.00247299
eigenvalues EBANDS = -2630.85765450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22398335 eV
energy without entropy = -417.22645635 energy(sigma->0) = -417.22480768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8468
total energy-change (2. order) :-0.1853198E-02 (-0.5321384E-05)
number of electron 674.0000015 magnetization -0.0195182
augmentation part 200.1742788 magnetization -0.0174040
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.215652 electrons x Angstroem
Tr[quadrupol] -14402.795409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 9.054259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30414E-02 rms(broyden)= 0.30412E-02
rms(prec ) = 0.40605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
20.7406 10.3232 2.7006 2.3091 2.3091 1.5027 1.5027 1.6111 1.2412 1.0226
1.0226 0.8115 0.8115 0.8333 0.6124 0.6124 0.5257 0.5257 0.5521 0.4313
0.4313 0.3641 0.3603 0.3451 0.1513 0.1513 0.1904 0.1963 0.1643 0.1701
0.1678 0.3210 0.2987 0.2987 0.2845 0.2744 0.2394 0.2503 0.2465 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.70507915
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399807.90370145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63073215
PAW double counting = 62370.84894909 -60750.52120260
entropy T*S EENTRO = 0.00246005
eigenvalues EBANDS = -2630.73964594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22583655 eV
energy without entropy = -417.22829660 energy(sigma->0) = -417.22665657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6970
total energy-change (2. order) :-0.3189618E-03 (-0.1729080E-05)
number of electron 674.0000015 magnetization -0.0242402
augmentation part 200.1746408 magnetization -0.0166921
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.214122 electrons x Angstroem
Tr[quadrupol] -14402.855192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction 9.628910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20840E-02 rms(broyden)= 0.20837E-02
rms(prec ) = 0.22432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
20.7402 10.5270 2.9014 2.3743 2.0860 2.0860 1.5785 1.5785 1.1874 0.9930
0.9930 0.8306 0.7279 0.7279 0.7442 0.7442 0.5808 0.5209 0.5209 0.4486
0.4486 0.3732 0.3732 0.1378 0.3641 0.3502 0.1579 0.1643 0.1677 0.1701
0.1886 0.1948 0.2986 0.2986 0.3001 0.2827 0.2744 0.2394 0.2503 0.2463
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.27974912
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399808.45844969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62999799
PAW double counting = 62370.88502819 -60750.56115584
entropy T*S EENTRO = 0.00245491
eigenvalues EBANDS = -2630.75527320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22615551 eV
energy without entropy = -417.22861043 energy(sigma->0) = -417.22697382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6789
total energy-change (2. order) :-0.4715534E-03 (-0.1185804E-05)
number of electron 674.0000015 magnetization -0.0194043
augmentation part 200.1747515 magnetization -0.0115394
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.211607 electrons x Angstroem
Tr[quadrupol] -14402.910483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001310 eV
added-field ion interaction 10.147156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19847E-02 rms(broyden)= 0.19846E-02
rms(prec ) = 0.24259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
20.7539 10.8151 3.0121 2.4652 2.1458 2.1458 1.5907 1.5907 1.1804 1.0640
1.0640 0.8862 0.8862 0.8176 0.7254 0.6950 0.5890 0.5890 0.5820 0.4539
0.4539 0.4036 0.3686 0.3686 0.1380 0.3575 0.3469 0.1571 0.1643 0.1677
0.1701 0.1883 0.1941 0.2987 0.2987 0.2938 0.2763 0.2763 0.2395 0.2503
0.2462 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.79802581
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399808.99383954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62985394
PAW double counting = 62370.74194020 -60750.41698180
entropy T*S EENTRO = 0.00246757
eigenvalues EBANDS = -2630.73958627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22662707 eV
energy without entropy = -417.22909464 energy(sigma->0) = -417.22744959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6495
total energy-change (2. order) :-0.2584995E-03 (-0.6850865E-06)
number of electron 674.0000015 magnetization -0.0077623
augmentation part 200.1747209 magnetization -0.0012670
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.210258 electrons x Angstroem
Tr[quadrupol] -14402.927679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001293 eV
added-field ion interaction 10.082469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13981E-02 rms(broyden)= 0.13979E-02
rms(prec ) = 0.15959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
20.7589 11.1118 3.1700 2.4970 2.1394 2.1394 1.4042 1.4042 1.3978 1.3978
1.1823 0.8879 0.8879 0.8955 0.7567 0.6922 0.6922 0.5940 0.5442 0.4639
0.4639 0.4452 0.3759 0.3759 0.1362 0.3642 0.3528 0.1570 0.1643 0.1677
0.1701 0.1890 0.1945 0.3228 0.2990 0.2990 0.2883 0.2739 0.2739 0.2393
0.2505 0.2466 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73335615
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399809.42463993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63090963
PAW double counting = 62370.66977115 -60750.34231888
entropy T*S EENTRO = 0.00246534
eigenvalues EBANDS = -2630.24792203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22688557 eV
energy without entropy = -417.22935091 energy(sigma->0) = -417.22770735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6350
total energy-change (2. order) :-0.8750141E-04 (-0.4492824E-06)
number of electron 674.0000015 magnetization -0.0006536
augmentation part 200.1744715 magnetization 0.0031672
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.209333 electrons x Angstroem
Tr[quadrupol] -14402.941233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction 10.038107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78432E-03 rms(broyden)= 0.78398E-03
rms(prec ) = 0.84891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
20.8321 11.2805 3.3871 2.5035 2.1641 2.1641 1.4295 1.4295 1.4373 1.4373
1.1063 1.1063 0.8691 0.8691 0.7814 0.7010 0.7010 0.6018 0.4835 0.4835
0.4764 0.4696 0.4134 0.1370 0.3568 0.3568 0.3561 0.3510 0.1553 0.1643
0.1676 0.1701 0.1892 0.1953 0.3053 0.3002 0.2920 0.2920 0.2725 0.2689
0.2392 0.2501 0.2444 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.68900503
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399809.81997538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63234683
PAW double counting = 62370.80178554 -60750.47294429
entropy T*S EENTRO = 0.00246608
eigenvalues EBANDS = -2629.81114989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22697307 eV
energy without entropy = -417.22943915 energy(sigma->0) = -417.22779510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.7722658E-04 (-0.2311537E-06)
number of electron 674.0000015 magnetization 0.0006037
augmentation part 200.1743418 magnetization 0.0024813
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.208576 electrons x Angstroem
Tr[quadrupol] -14402.950617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001273 eV
added-field ion interaction 10.001827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50851E-03 rms(broyden)= 0.50802E-03
rms(prec ) = 0.55913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
14.4471 11.0742 2.9653 2.3062 2.3062 1.8740 1.6738 1.0774 1.0774 1.0882
0.9819 0.8292 0.8292 0.7245 0.6716 0.5506 0.5506 0.4820 0.4425 0.4425
0.1308 0.3928 0.1583 0.1641 0.1701 0.1677 0.1996 0.3676 0.3612 0.3260
0.3197 0.3197 0.2969 0.2374 0.2578 0.2431 0.2458 0.2514 0.2749 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65273406
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.09219220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63305793
PAW double counting = 62370.94163216 -60750.61269079
entropy T*S EENTRO = 0.00245788
eigenvalues EBANDS = -2629.50354234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22705029 eV
energy without entropy = -417.22950817 energy(sigma->0) = -417.22786959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4241
total energy-change (2. order) :-0.9632908E-04 (-0.1208054E-06)
number of electron 674.0000015 magnetization -0.0013992
augmentation part 200.1743309 magnetization -0.0001331
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.208122 electrons x Angstroem
Tr[quadrupol] -14402.986216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001267 eV
added-field ion interaction 10.600971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44804E-03 rms(broyden)= 0.44750E-03
rms(prec ) = 0.53468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
14.4378 11.1415 2.9017 2.3470 2.3470 2.0960 1.9073 1.0971 1.0971 1.1076
0.9953 0.9221 0.9221 0.8130 0.6299 0.6299 0.5657 0.4798 0.4507 0.4507
0.1323 0.3961 0.3961 0.1575 0.1701 0.1677 0.1641 0.1995 0.3645 0.3408
0.3408 0.3161 0.3118 0.2966 0.2746 0.2781 0.2572 0.2375 0.2499 0.2456
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25188362
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.20458139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63312398
PAW double counting = 62370.99013136 -60750.66129298
entropy T*S EENTRO = 0.00245405
eigenvalues EBANDS = -2629.99035828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22714662 eV
energy without entropy = -417.22960068 energy(sigma->0) = -417.22796464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4355
total energy-change (2. order) :-0.2495595E-03 (-0.2395042E-06)
number of electron 674.0000015 magnetization -0.0021850
augmentation part 200.1743973 magnetization -0.0005903
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.207680 electrons x Angstroem
Tr[quadrupol] -14403.021702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction 11.198091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37926E-03 rms(broyden)= 0.37863E-03
rms(prec ) = 0.47266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
14.4315 11.1847 2.9023 2.5255 2.5255 2.1860 1.7806 1.0949 1.0949 1.2683
1.1541 0.9922 0.8220 0.8220 0.6806 0.6806 0.5474 0.5474 0.4744 0.4410
0.4410 0.1320 0.3925 0.3925 0.3654 0.1569 0.1701 0.1676 0.1641 0.1991
0.3319 0.3319 0.3145 0.3120 0.2963 0.2746 0.2774 0.2551 0.2365 0.2418
0.2452 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.84900908
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.31684775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63287498
PAW double counting = 62370.95669233 -60750.62776146
entropy T*S EENTRO = 0.00245467
eigenvalues EBANDS = -2630.47531103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22739618 eV
energy without entropy = -417.22985085 energy(sigma->0) = -417.22821441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1346741E-03 (-0.1307792E-06)
number of electron 674.0000015 magnetization -0.0023146
augmentation part 200.1744158 magnetization -0.0007580
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.207319 electrons x Angstroem
Tr[quadrupol] -14403.056366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001257 eV
added-field ion interaction 11.797234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36044E-03 rms(broyden)= 0.35977E-03
rms(prec ) = 0.44914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
14.4316 11.2294 3.2330 2.5991 2.5991 2.1923 1.9158 1.4645 1.0878 1.0878
1.1440 0.9964 0.8484 0.8484 0.7790 0.6738 0.5775 0.5775 0.4860 0.4390
0.4390 0.4595 0.1336 0.3964 0.1571 0.1701 0.1677 0.1641 0.1990 0.3697
0.3645 0.3269 0.3269 0.3150 0.3150 0.2957 0.2747 0.2774 0.2562 0.2364
0.2415 0.2452 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44815653
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.41073675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63281814
PAW double counting = 62370.95229025 -60750.62329470
entropy T*S EENTRO = 0.00245386
eigenvalues EBANDS = -2630.98071120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22753086 eV
energy without entropy = -417.22998471 energy(sigma->0) = -417.22834881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) :-0.1011816E-03 (-0.1258680E-06)
number of electron 674.0000015 magnetization -0.0024708
augmentation part 200.1744022 magnetization -0.0011232
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206963 electrons x Angstroem
Tr[quadrupol] -14403.091267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001253 eV
added-field ion interaction 12.394442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30668E-03 rms(broyden)= 0.30591E-03
rms(prec ) = 0.36868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
14.4726 11.2368 3.6968 2.6061 2.6061 2.1916 2.0684 1.4052 1.1029 1.1029
1.1492 1.0081 0.9838 0.8770 0.8059 0.6653 0.6653 0.5512 0.5512 0.4399
0.4399 0.4785 0.1365 0.3960 0.3960 0.1574 0.1641 0.1701 0.1678 0.1992
0.3640 0.3496 0.3262 0.3262 0.3179 0.3095 0.2958 0.2781 0.2744 0.2563
0.2362 0.2414 0.2451 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.04536867
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.51888512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63289569
PAW double counting = 62370.95182761 -60750.62272412
entropy T*S EENTRO = 0.00245595
eigenvalues EBANDS = -2631.47006372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22763204 eV
energy without entropy = -417.23008799 energy(sigma->0) = -417.22845069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3373
total energy-change (2. order) :-0.6330704E-04 (-0.7137514E-07)
number of electron 674.0000015 magnetization -0.0008664
augmentation part 200.1743948 magnetization 0.0003810
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.206648 electrons x Angstroem
Tr[quadrupol] -14403.156519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001249 eV
added-field ion interaction 13.608726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25086E-03 rms(broyden)= 0.24992E-03
rms(prec ) = 0.29921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
11.5702 4.0986 2.7727 2.3190 2.3190 1.5283 1.5283 1.8631 1.3231 1.3231
1.1288 1.0455 0.9566 0.8348 0.6455 0.6455 0.6485 0.5499 0.4732 0.4732
0.1386 0.1586 0.1641 0.1696 0.1676 0.4201 0.3859 0.3859 0.3781 0.3372
0.3180 0.3152 0.3041 0.2965 0.2745 0.2753 0.2368 0.2421 0.2495 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.25965653
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.60220444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63299609
PAW double counting = 62370.94197040 -60750.61287041
entropy T*S EENTRO = 0.00245585
eigenvalues EBANDS = -2632.60119239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22769535 eV
energy without entropy = -417.23015120 energy(sigma->0) = -417.22851396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.3286588E-04 (-0.5169503E-07)
number of electron 674.0000015 magnetization -0.0011990
augmentation part 200.1743753 magnetization -0.0003899
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.206377 electrons x Angstroem
Tr[quadrupol] -14403.191100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 14.206625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14514E-03 rms(broyden)= 0.14349E-03
rms(prec ) = 0.15217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
11.5914 4.4049 2.6424 2.5467 2.5467 1.9737 1.5205 1.5205 1.6088 1.3123
1.0744 1.0744 0.9671 0.8408 0.7032 0.7032 0.6397 0.5535 0.4717 0.4717
0.1305 0.4395 0.1601 0.1640 0.1696 0.1674 0.3889 0.3889 0.3828 0.3441
0.3374 0.3184 0.3099 0.2977 0.2977 0.2752 0.2752 0.2369 0.2422 0.2489
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.85755965
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.70916911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63324619
PAW double counting = 62370.95276591 -60750.62379019
entropy T*S EENTRO = 0.00245546
eigenvalues EBANDS = -2633.09228913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22772821 eV
energy without entropy = -417.23018367 energy(sigma->0) = -417.22854670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.5833502E-04 (-0.3974378E-07)
number of electron 674.0000015 magnetization -0.0009422
augmentation part 200.1743717 magnetization -0.0001642
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.206284 electrons x Angstroem
Tr[quadrupol] -14403.223097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction 14.815686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15867E-03 rms(broyden)= 0.15717E-03
rms(prec ) = 0.18157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
11.6068 4.4884 2.7965 2.7965 2.4347 2.1006 1.5006 1.5006 1.6897 1.3007
1.0780 1.0780 0.9756 0.8251 0.8251 0.6472 0.6472 0.5543 0.5543 0.1123
0.4646 0.4646 0.1633 0.1633 0.1663 0.1697 0.3935 0.3935 0.3909 0.3604
0.2253 0.3310 0.3310 0.3216 0.3060 0.2961 0.2754 0.2754 0.2362 0.2610
0.2462 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.46662140
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.74934346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63326336
PAW double counting = 62370.94017537 -60750.61132308
entropy T*S EENTRO = 0.00245584
eigenvalues EBANDS = -2633.66112898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22778655 eV
energy without entropy = -417.23024239 energy(sigma->0) = -417.22860516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.2823304E-04 (-0.1190278E-07)
number of electron 674.0000015 magnetization -0.0002758
augmentation part 200.1743694 magnetization 0.0003645
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.206223 electrons x Angstroem
Tr[quadrupol] -14403.254416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 15.426616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11194E-03 rms(broyden)= 0.10981E-03
rms(prec ) = 0.12414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
11.6137 4.7839 3.1275 2.9249 2.2158 2.2158 1.4866 1.4866 1.7401 1.2570
1.1770 1.1770 0.9942 0.8853 0.8853 0.7074 0.6445 0.6445 0.5382 0.4818
0.4818 0.1139 0.4452 0.4013 0.4013 0.1631 0.1638 0.1667 0.1695 0.1888
0.3749 0.3373 0.3373 0.3212 0.3066 0.3066 0.2968 0.2750 0.2770 0.2348
0.2439 0.2475 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.07755179
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.76677313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63328923
PAW double counting = 62370.94084549 -60750.61207014
entropy T*S EENTRO = 0.00245557
eigenvalues EBANDS = -2634.25460660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22781478 eV
energy without entropy = -417.23027035 energy(sigma->0) = -417.22863330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2554
total energy-change (2. order) :-0.2469308E-04 (-0.1416755E-07)
number of electron 674.0000015 magnetization 0.0003891
augmentation part 200.1743753 magnetization 0.0007757
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.206466 electrons x Angstroem
Tr[quadrupol] -14402.910850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001247 eV
added-field ion interaction 8.668596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21856E-03 rms(broyden)= 0.21747E-03
rms(prec ) = 0.31198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
11.5952 5.2761 3.6745 2.8193 2.2094 2.2094 1.5052 1.5052 1.7678 1.4329
1.1969 1.1969 0.9865 0.9679 0.8075 0.8075 0.6382 0.0696 0.6032 0.5375
0.5375 0.5307 0.4418 0.4418 0.4044 0.4044 0.1695 0.1632 0.1639 0.1666
0.1899 0.3717 0.3347 0.2342 0.3219 0.3140 0.3043 0.3043 0.2962 0.2723
0.2766 0.2435 0.2473 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31952963
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.77458070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63331121
PAW double counting = 62370.94344070 -60750.61469594
entropy T*S EENTRO = 0.00245541
eigenvalues EBANDS = -2627.48879280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22783947 eV
energy without entropy = -417.23029488 energy(sigma->0) = -417.22865794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2332
total energy-change (2. order) :-0.8541974E-05 (-0.4997391E-08)
number of electron 674.0000015 magnetization 0.0003891
augmentation part 200.1743753 magnetization 0.0007757
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.206452 electrons x Angstroem
Tr[quadrupol] -14402.754312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001247 eV
added-field ion interaction 5.588137 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23907058
Ewald energy TEWEN = 349980.80085970
-Hartree energ DENC = -399810.76975172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63332809
PAW double counting = 62370.94756297 -60750.61879494
entropy T*S EENTRO = 0.00245511
eigenvalues EBANDS = -2624.41321111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22784801 eV
energy without entropy = -417.23030312 energy(sigma->0) = -417.22866638
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0023 2 -74.0010 3 -74.0031 4 -73.9989 5 -73.9975
6 -73.9815 7 -73.9994 8 -73.9972 9 -73.9827 10 -73.9978
11 -73.9997 12 -73.9987 13 -73.9821 14 -73.9968 15 -73.9971
16 -73.9817 17 -74.5060 18 -74.4986 19 -74.5064 20 -74.4900
21 -74.5043 22 -74.4910 23 -74.5000 24 -74.4700 25 -74.5051
26 -74.5078 27 -74.4920 28 -74.4769 29 -74.5200 30 -74.5147
31 -74.4727 32 -74.5156 33 -74.4724 34 -74.4638 35 -74.4852
36 -74.4757 37 -74.4733 38 -74.4787 39 -74.4793 40 -74.4731
41 -74.4736 42 -74.4828 43 -74.4800 44 -74.4788 45 -74.4771
46 -74.4827 47 -74.4792 48 -74.4708 49 -74.0183 50 -73.9492
51 -74.2872 52 -73.9568 53 -73.9517 54 -73.9715 55 -73.9461
56 -73.9867 57 -73.9504 58 -73.9516 59 -73.9672 60 -73.9809
61 -73.9806 62 -73.9649 63 -73.9877 64 -73.9801 65 -41.4830
66 -41.2456 67 -40.0231 68 -40.7965 69 -78.1363 70 -77.3241
71 -75.7314 72 -76.1165 73 -94.1670
E-fermi : -0.3108 XC(G=0): -5.1505 alpha+bet : -5.3755
Fermi energy: -0.3108203293
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2577 1.00000
2 -22.5994 1.00000
3 -21.6554 1.00000
4 -20.5388 1.00000
5 -10.3441 1.00000
6 -10.1257 1.00000
7 -9.9359 1.00000
8 -9.6655 1.00000
9 -8.5849 1.00000
10 -8.1068 1.00000
11 -8.1014 1.00000
12 -8.0998 1.00000
13 -8.0963 1.00000
14 -8.0899 1.00000
15 -8.0888 1.00000
16 -7.7846 1.00000
17 -7.4556 1.00000
18 -7.4050 1.00000
19 -7.1958 1.00000
20 -7.1660 1.00000
21 -7.1618 1.00000
22 -7.1097 1.00000
23 -7.0229 1.00000
24 -7.0205 1.00000
25 -7.0197 1.00000
26 -7.0148 1.00000
27 -7.0125 1.00000
28 -7.0107 1.00000
29 -7.0095 1.00000
30 -7.0074 1.00000
31 -6.8496 1.00000
32 -6.5612 1.00000
33 -6.5574 1.00000
34 -6.5512 1.00000
35 -6.2780 1.00000
36 -6.2661 1.00000
37 -6.2654 1.00000
38 -6.2611 1.00000
39 -6.2559 1.00000
40 -6.2535 1.00000
41 -6.2518 1.00000
42 -6.2491 1.00000
43 -6.2474 1.00000
44 -6.2467 1.00000
45 -6.2464 1.00000
46 -6.2442 1.00000
47 -6.2434 1.00000
48 -6.2414 1.00000
49 -6.2391 1.00000
50 -6.2117 1.00000
51 -6.1606 1.00000
52 -6.1587 1.00000
53 -6.1529 1.00000
54 -6.1109 1.00000
55 -6.1071 1.00000
56 -6.0991 1.00000
57 -6.0954 1.00000
58 -6.0910 1.00000
59 -6.0874 1.00000
60 -6.0549 1.00000
61 -5.9441 1.00000
62 -5.8996 1.00000
63 -5.8961 1.00000
64 -5.8944 1.00000
65 -5.8891 1.00000
66 -5.8808 1.00000
67 -5.8142 1.00000
68 -5.7757 1.00000
69 -5.7725 1.00000
70 -5.7686 1.00000
71 -5.7667 1.00000
72 -5.7653 1.00000
73 -5.7227 1.00000
74 -5.4310 1.00000
75 -5.4223 1.00000
76 -5.4203 1.00000
77 -5.4190 1.00000
78 -5.4175 1.00000
79 -5.4151 1.00000
80 -5.3613 1.00000
81 -5.3386 1.00000
82 -5.3337 1.00000
83 -5.2766 1.00000
84 -5.2687 1.00000
85 -5.2652 1.00000
86 -5.2649 1.00000
87 -5.2642 1.00000
88 -5.2457 1.00000
89 -5.2295 1.00000
90 -5.2286 1.00000
91 -5.2244 1.00000
92 -5.2213 1.00000
93 -5.2169 1.00000
94 -5.2141 1.00000
95 -4.9580 1.00000
96 -4.8356 1.00000
97 -4.8232 1.00000
98 -4.8205 1.00000
99 -4.8167 1.00000
100 -4.8110 1.00000
101 -4.7862 1.00000
102 -4.7655 1.00000
103 -4.7639 1.00000
104 -4.7581 1.00000
105 -4.7560 1.00000
106 -4.7535 1.00000
107 -4.7525 1.00000
108 -4.7511 1.00000
109 -4.7469 1.00000
110 -4.7467 1.00000
111 -4.7429 1.00000
112 -4.7390 1.00000
113 -4.7037 1.00000
114 -4.6171 1.00000
115 -4.6107 1.00000
116 -4.6071 1.00000
117 -4.6041 1.00000
118 -4.6026 1.00000
119 -4.5413 1.00000
120 -4.3962 1.00000
121 -4.3374 1.00000
122 -4.3274 1.00000
123 -4.3232 1.00000
124 -4.3187 1.00000
125 -4.3157 1.00000
126 -4.3123 1.00000
127 -4.3091 1.00000
128 -4.3079 1.00000
129 -4.2585 1.00000
130 -4.2238 1.00000
131 -4.2184 1.00000
132 -4.2051 1.00000
133 -4.1744 1.00000
134 -4.1693 1.00000
135 -4.1575 1.00000
136 -4.1560 1.00000
137 -4.1523 1.00000
138 -4.1511 1.00000
139 -4.1260 1.00000
140 -4.0178 1.00000
141 -4.0091 1.00000
142 -4.0049 1.00000
143 -4.0012 1.00000
144 -3.9986 1.00000
145 -3.9933 1.00000
146 -3.9901 1.00000
147 -3.9866 1.00000
148 -3.9683 1.00000
149 -3.8808 1.00000
150 -3.8788 1.00000
151 -3.7863 1.00000
152 -3.7826 1.00000
153 -3.7779 1.00000
154 -3.7763 1.00000
155 -3.7718 1.00000
156 -3.7548 1.00000
157 -3.6987 1.00000
158 -3.6914 1.00000
159 -3.6879 1.00000
160 -3.5464 1.00000
161 -3.5314 1.00000
162 -3.5307 1.00000
163 -3.5280 1.00000
164 -3.5255 1.00000
165 -3.5166 1.00000
166 -3.4555 1.00000
167 -3.4437 1.00000
168 -3.4375 1.00000
169 -3.4349 1.00000
170 -3.4242 1.00000
171 -3.4190 1.00000
172 -3.4149 1.00000
173 -3.4125 1.00000
174 -3.3692 1.00000
175 -3.3651 1.00000
176 -3.3536 1.00000
177 -3.3442 1.00000
178 -3.3393 1.00000
179 -3.3368 1.00000
180 -3.3362 1.00000
181 -3.3336 1.00000
182 -3.3313 1.00000
183 -3.3302 1.00000
184 -3.3276 1.00000
185 -3.3259 1.00000
186 -3.3231 1.00000
187 -3.3194 1.00000
188 -3.3188 1.00000
189 -3.3128 1.00000
190 -3.3113 1.00000
191 -3.3088 1.00000
192 -3.3069 1.00000
193 -3.2947 1.00000
194 -3.2273 1.00000
195 -3.1953 1.00000
196 -3.1948 1.00000
197 -3.1866 1.00000
198 -3.1823 1.00000
199 -3.1808 1.00000
200 -3.1746 1.00000
201 -3.1346 1.00000
202 -3.1337 1.00000
203 -3.1248 1.00000
204 -3.1173 1.00000
205 -3.1122 1.00000
206 -3.0881 1.00000
207 -3.0785 1.00000
208 -3.0374 1.00000
209 -3.0340 1.00000
210 -3.0314 1.00000
211 -3.0116 1.00000
212 -3.0089 1.00000
213 -3.0051 1.00000
214 -2.9886 1.00000
215 -2.9666 1.00000
216 -2.9149 1.00000
217 -2.7228 1.00000
218 -2.6326 1.00000
219 -2.6279 1.00000
220 -2.6269 1.00000
221 -2.6257 1.00000
222 -2.6230 1.00000
223 -2.6176 1.00000
224 -2.5532 1.00000
225 -2.5513 1.00000
226 -2.5488 1.00000
227 -2.5454 1.00000
228 -2.5450 1.00000
229 -2.5412 1.00000
230 -2.5241 1.00000
231 -2.5203 1.00000
232 -2.5154 1.00000
233 -2.4426 1.00000
234 -2.4332 1.00000
235 -2.4079 1.00000
236 -2.3666 1.00000
237 -2.3622 1.00000
238 -2.3561 1.00000
239 -2.3546 1.00000
240 -2.3523 1.00000
241 -2.3428 1.00000
242 -2.2723 1.00000
243 -2.2554 1.00000
244 -2.2512 1.00000
245 -2.2467 1.00000
246 -2.2444 1.00000
247 -2.1503 1.00000
248 -1.9902 1.00000
249 -1.9822 1.00000
250 -1.9792 1.00000
251 -1.9608 1.00000
252 -1.9600 1.00000
253 -1.9583 1.00000
254 -1.9103 1.00000
255 -1.8963 1.00000
256 -1.8905 1.00000
257 -1.8799 1.00000
258 -1.8679 1.00000
259 -1.8638 1.00000
260 -1.8621 1.00000
261 -1.8608 1.00000
262 -1.8310 1.00000
263 -1.8299 1.00000
264 -1.8274 1.00000
265 -1.8252 1.00000
266 -1.8239 1.00000
267 -1.8187 1.00000
268 -1.6919 1.00000
269 -1.6837 1.00000
270 -1.6748 1.00000
271 -1.6740 1.00000
272 -1.6600 1.00000
273 -1.6435 1.00000
274 -1.6414 1.00000
275 -1.5984 1.00000
276 -1.5871 1.00000
277 -1.5823 1.00000
278 -1.5787 1.00000
279 -1.5593 1.00000
280 -1.5397 1.00000
281 -1.5375 1.00000
282 -1.5291 1.00000
283 -1.5255 1.00000
284 -1.5235 1.00000
285 -1.5212 1.00000
286 -1.5162 1.00000
287 -1.4273 1.00000
288 -1.3925 1.00000
289 -1.3923 1.00000
290 -1.3790 1.00000
291 -1.3765 1.00000
292 -1.3727 1.00000
293 -1.3705 1.00000
294 -1.3423 1.00000
295 -1.2752 1.00000
296 -1.2709 1.00000
297 -1.2588 1.00000
298 -1.0840 1.00000
299 -1.0788 1.00000
300 -1.0525 1.00000
301 -0.8821 1.00000
302 -0.8732 1.00000
303 -0.8520 1.00000
304 -0.8459 1.00000
305 -0.8432 1.00000
306 -0.8397 1.00000
307 -0.7979 1.00000
308 -0.7956 1.00000
309 -0.7632 1.00000
310 -0.6582 1.00000
311 -0.6515 1.00000
312 -0.6480 1.00000
313 -0.6424 1.00000
314 -0.6397 1.00000
315 -0.5751 1.00000
316 -0.5469 1.00000
317 -0.5376 1.00000
318 -0.4742 1.00002
319 -0.4497 1.00031
320 -0.4475 1.00038
321 -0.4400 1.00079
322 -0.3431 0.93956
323 -0.3331 0.83876
324 -0.2884 0.16001
325 -0.2855 0.12672
326 -0.2715 0.01328
327 -0.2700 0.00582
328 -0.2685 -0.00112
329 -0.2662 -0.01018
330 -0.2659 -0.01122
331 -0.2626 -0.02115
332 -0.2600 -0.02673
333 -0.2593 -0.02800
334 -0.2580 -0.03001
335 -0.2396 -0.03085
336 -0.2222 -0.01551
337 -0.2193 -0.01331
338 -0.2167 -0.01150
339 -0.0698 -0.00000
340 -0.0661 -0.00000
341 -0.0535 -0.00000
342 -0.0456 -0.00000
343 -0.0434 -0.00000
344 -0.0403 -0.00000
345 -0.0367 -0.00000
346 -0.0364 -0.00000
347 -0.0182 -0.00000
348 -0.0167 -0.00000
349 -0.0126 -0.00000
350 -0.0088 -0.00000
351 -0.0064 -0.00000
352 -0.0037 -0.00000
353 0.1290 -0.00000
354 0.2510 -0.00000
355 0.2535 -0.00000
356 0.2579 -0.00000
357 0.2789 -0.00000
358 0.2806 -0.00000
359 0.2910 -0.00000
360 0.3927 -0.00000
361 0.6268 -0.00000
362 0.6310 -0.00000
363 0.6840 -0.00000
364 1.7411 0.00000
365 1.7423 0.00000
366 1.7440 0.00000
367 1.7464 0.00000
368 1.7475 0.00000
369 1.7482 0.00000
370 1.9641 0.00000
371 2.0273 0.00000
372 2.0565 0.00000
373 2.0650 0.00000
374 2.0788 0.00000
375 2.0822 0.00000
376 2.0909 0.00000
377 2.0963 0.00000
378 2.2174 0.00000
379 2.2606 0.00000
380 2.2643 0.00000
381 2.2736 0.00000
382 2.2804 0.00000
383 2.2861 0.00000
384 2.3150 0.00000
385 2.4123 0.00000
386 2.4146 0.00000
387 2.4496 0.00000
388 2.5134 0.00000
389 2.7597 0.00000
390 2.7662 0.00000
391 2.7720 0.00000
392 3.3664 0.00000
393 3.3911 0.00000
394 3.3957 0.00000
395 3.4031 0.00000
396 3.4186 0.00000
397 3.5040 0.00000
398 4.1052 0.00000
399 4.1909 0.00000
400 4.2731 0.00000
401 4.3739 0.00000
402 4.3990 0.00000
403 4.4662 0.00000
404 4.6672 0.00000
405 5.1468 0.00000
406 5.2133 0.00000
407 5.2178 0.00000
408 5.2369 0.00000
409 5.2669 0.00000
410 5.2759 0.00000
411 5.3028 0.00000
412 5.3645 0.00000
413 5.4768 0.00000
414 5.6139 0.00000
415 5.6455 0.00000
416 5.6974 0.00000
417 5.7516 0.00000
418 5.7822 0.00000
419 5.8022 0.00000
420 5.9206 0.00000
421 5.9544 0.00000
422 6.0436 0.00000
423 6.0928 0.00000
424 6.2160 0.00000
425 6.2586 0.00000
426 6.3037 0.00000
427 6.3296 0.00000
428 6.3753 0.00000
429 6.4039 0.00000
430 6.5730 0.00000
431 6.6929 0.00000
432 6.7853 0.00000
433 6.7977 0.00000
434 6.8466 0.00000
435 6.8752 0.00000
436 6.9354 0.00000
437 7.0271 0.00000
438 7.0600 0.00000
439 7.0675 0.00000
440 7.0712 0.00000
441 7.0860 0.00000
442 7.1619 0.00000
443 7.2333 0.00000
444 7.2681 0.00000
445 7.3219 0.00000
446 7.3593 0.00000
447 7.4060 0.00000
448 7.4563 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2576 1.00000
2 -22.5993 1.00000
3 -21.6552 1.00000
4 -20.5387 1.00000
5 -10.3437 1.00000
6 -10.1256 1.00000
7 -9.6943 1.00000
8 -9.6637 1.00000
9 -9.0130 1.00000
10 -8.4052 1.00000
11 -8.4021 1.00000
12 -8.3455 1.00000
13 -7.8029 1.00000
14 -7.6893 1.00000
15 -7.5140 1.00000
16 -7.5114 1.00000
17 -7.3828 1.00000
18 -7.2203 1.00000
19 -7.2064 1.00000
20 -7.1775 1.00000
21 -7.1752 1.00000
22 -7.1715 1.00000
23 -7.0188 1.00000
24 -6.9950 1.00000
25 -6.9454 1.00000
26 -6.9205 1.00000
27 -6.8361 1.00000
28 -6.8323 1.00000
29 -6.7950 1.00000
30 -6.7713 1.00000
31 -6.7640 1.00000
32 -6.6733 1.00000
33 -6.6623 1.00000
34 -6.6283 1.00000
35 -6.5545 1.00000
36 -6.5500 1.00000
37 -6.5369 1.00000
38 -6.4467 1.00000
39 -6.4342 1.00000
40 -6.4308 1.00000
41 -6.4117 1.00000
42 -6.4068 1.00000
43 -6.3120 1.00000
44 -6.3037 1.00000
45 -6.2871 1.00000
46 -6.2559 1.00000
47 -6.2165 1.00000
48 -6.1928 1.00000
49 -6.1844 1.00000
50 -6.1267 1.00000
51 -6.1244 1.00000
52 -6.1011 1.00000
53 -6.0977 1.00000
54 -6.0838 1.00000
55 -6.0829 1.00000
56 -6.0723 1.00000
57 -6.0517 1.00000
58 -6.0466 1.00000
59 -6.0339 1.00000
60 -6.0283 1.00000
61 -6.0242 1.00000
62 -6.0187 1.00000
63 -6.0175 1.00000
64 -6.0155 1.00000
65 -5.9474 1.00000
66 -5.9419 1.00000
67 -5.8851 1.00000
68 -5.8619 1.00000
69 -5.8381 1.00000
70 -5.8016 1.00000
71 -5.7670 1.00000
72 -5.7399 1.00000
73 -5.6936 1.00000
74 -5.6867 1.00000
75 -5.6854 1.00000
76 -5.6429 1.00000
77 -5.6041 1.00000
78 -5.5969 1.00000
79 -5.4887 1.00000
80 -5.4855 1.00000
81 -5.3807 1.00000
82 -5.3735 1.00000
83 -5.3238 1.00000
84 -5.3164 1.00000
85 -5.2897 1.00000
86 -5.2676 1.00000
87 -5.2544 1.00000
88 -5.1646 1.00000
89 -5.1587 1.00000
90 -5.1458 1.00000
91 -5.1408 1.00000
92 -5.1072 1.00000
93 -5.0848 1.00000
94 -5.0806 1.00000
95 -5.0713 1.00000
96 -5.0342 1.00000
97 -4.9838 1.00000
98 -4.9707 1.00000
99 -4.9410 1.00000
100 -4.9093 1.00000
101 -4.8832 1.00000
102 -4.8662 1.00000
103 -4.8533 1.00000
104 -4.8277 1.00000
105 -4.8203 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) -37.67206
E6 (eV) : -19.9043
E8 (eV) : -17.7678
% E8 : 47.16
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 385565.26700384792.09768************ -212.31674 352.89397 157.62288
Hartree395707.55794395106.42489************ -78.98402 229.43890 188.38037
E(xc) -2991.78563 -2992.54642 -3011.14975 -0.52087 0.44851 -0.18263
Local ************************799203.93347 262.31090 -573.82846 -357.27276
n-local 311.63563 311.08900 249.09398 -0.75774 0.94672 -1.02733
augment 3336.24797 3337.48544 3449.09820 1.35579 -0.90323 0.66060
Kinetic 9859.05173 9865.84158 10171.06239 28.23338 -7.97627 12.25350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64178 -39.57726 -26.56830 -0.00053 -0.01922 -0.03440
-------------------------------------------------------------------------------------
Total -62.84341 -61.42879 9.05006 -0.67984 1.00093 0.40023
in kB -32.55647 -31.82361 4.68845 -0.35219 0.51854 0.20734
external pressure = -19.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.827E+00 -.307E+01 0.106E+04 0.832E+00 0.305E+01 -.105E+04 0.105E-01 0.133E-01 -.252E+00 0.236E-03 -.602E-04 0.406E-02
0.240E+01 -.372E+00 0.106E+04 -.242E+01 0.362E+00 -.106E+04 -.317E-01 -.241E-01 -.117E+00 0.357E-03 -.336E-04 0.391E-02
0.191E+01 0.106E-01 0.105E+04 -.192E+01 -.602E-01 -.105E+04 0.486E-02 -.276E-01 -.222E+00 -.200E-04 0.813E-04 0.411E-02
-.290E+01 0.211E+01 0.105E+04 0.290E+01 -.210E+01 -.105E+04 0.280E-01 -.425E-01 -.258E+00 -.171E-03 0.263E-03 0.417E-02
-.453E+00 0.136E+01 0.105E+04 0.448E+00 -.134E+01 -.105E+04 0.224E-01 -.828E-02 -.231E+00 -.124E-04 0.153E-03 0.424E-02
0.124E+01 0.231E+01 0.106E+04 -.130E+01 -.228E+01 -.106E+04 -.196E-02 -.822E-02 -.228E+00 0.325E-03 0.175E-03 0.407E-02
-.781E-01 -.131E+01 0.105E+04 0.905E-01 0.133E+01 -.105E+04 -.146E-01 0.776E-04 -.238E+00 0.131E-04 0.644E-04 0.414E-02
0.215E+01 0.119E+02 -.759E+03 -.238E+01 -.118E+02 0.759E+03 0.224E+00 -.118E+00 0.102E+00 0.378E-03 -.112E-03 0.394E-02
0.111E+02 -.114E+02 -.772E+03 -.111E+02 0.112E+02 0.772E+03 0.169E-02 0.180E+00 0.176E+00 0.266E-04 0.185E-03 0.389E-02
0.149E+02 0.760E+01 -.786E+03 -.146E+02 -.743E+01 0.786E+03 -.268E+00 -.163E+00 0.424E-01 -.188E-03 -.548E-04 0.391E-02
0.561E+01 -.460E+01 -.779E+03 -.559E+01 0.460E+01 0.779E+03 -.243E-01 -.234E-02 0.427E+00 -.302E-03 0.861E-04 0.384E-02
-.196E+01 0.135E+02 -.775E+03 0.201E+01 -.134E+02 0.775E+03 -.469E-01 -.291E-01 0.519E+00 0.218E-03 0.101E-03 0.401E-02
-.625E+00 -.728E-01 -.788E+03 0.641E+00 0.723E-01 0.788E+03 -.967E-02 0.745E-02 0.452E+00 -.715E-04 -.129E-03 0.393E-02
0.407E+01 0.107E+02 -.777E+03 -.407E+01 -.106E+02 0.777E+03 -.305E-02 -.226E-02 0.426E+00 0.450E-04 -.202E-03 0.403E-02
0.472E+01 -.451E+01 -.781E+03 -.467E+01 0.450E+01 0.781E+03 -.450E-01 0.945E-02 0.518E+00 -.379E-04 0.163E-03 0.392E-02
-.106E+02 -.696E+01 -.779E+03 0.106E+02 0.696E+01 0.778E+03 0.100E-01 -.410E-02 0.439E+00 -.830E-04 -.105E-03 0.390E-02
-.125E+02 0.827E+01 -.756E+03 0.125E+02 -.834E+01 0.756E+03 0.489E-02 0.633E-01 0.527E+00 0.164E-03 0.444E-05 0.392E-02
-.607E+01 -.118E+02 -.751E+03 0.605E+01 0.118E+02 0.750E+03 0.178E-01 -.949E-02 0.398E+00 0.360E-03 -.326E-04 0.396E-02
-.356E+01 0.361E+01 -.778E+03 0.359E+01 -.365E+01 0.777E+03 -.342E-01 0.304E-01 0.521E+00 -.354E-03 0.646E-04 0.392E-02
-.517E+01 -.804E+01 -.784E+03 0.517E+01 0.803E+01 0.783E+03 -.849E-02 0.229E-01 0.443E+00 0.848E-04 -.154E-03 0.396E-02
0.177E+01 0.124E+01 -.783E+03 -.180E+01 -.120E+01 0.782E+03 0.350E-01 -.346E-01 0.511E+00 -.134E-03 -.842E-04 0.395E-02
0.103E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.623E-01 -.128E-01 0.536E+00 0.235E-04 0.112E-03 0.400E-02
-.395E+01 0.398E+01 -.791E+03 0.394E+01 -.398E+01 0.791E+03 0.138E-01 0.101E-01 0.368E+00 -.130E-03 0.161E-03 0.402E-02
-.379E+02 0.204E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.650E-01 0.774E+00 0.362E-03 -.443E-04 0.152E-02
0.444E+01 0.774E+02 -.256E+04 -.424E+01 -.778E+02 0.256E+04 -.205E+00 0.360E+00 0.975E+00 0.228E-03 -.570E-04 0.146E-02
0.581E+02 0.192E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.112E+00 0.109E+00 0.197E+01 0.192E-03 -.666E-04 0.143E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.521E+02 0.260E+04 -.131E-02 0.210E-01 0.696E+00 0.305E-04 0.183E-03 0.127E-02
0.104E+02 -.810E+02 -.253E+04 -.102E+02 0.814E+02 0.253E+04 -.190E+00 -.413E+00 0.807E+00 0.287E-03 0.846E-04 0.150E-02
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.163E-01 0.139E-01 0.924E+00 -.922E-05 0.161E-03 0.127E-02
0.421E+02 -.471E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.144E+00 -.252E+00 0.731E+00 -.649E-04 0.172E-03 0.137E-02
0.150E+01 0.116E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.723E-02 0.232E-01 0.941E+00 -.221E-04 0.155E-03 0.130E-02
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.206E+00 0.379E+00 0.120E+01 -.562E-05 -.173E-03 0.145E-02
0.355E+02 0.671E+01 -.260E+04 -.359E+02 -.669E+01 0.259E+04 0.394E+00 -.188E-01 0.106E+01 -.361E-03 -.206E-04 0.140E-02
-.611E+01 0.164E+02 -.263E+04 0.610E+01 -.164E+02 0.263E+04 0.302E-02 -.544E-02 0.973E+00 -.258E-03 0.859E-04 0.129E-02
-.519E+02 0.991E+01 -.258E+04 0.519E+02 -.990E+01 0.258E+04 -.607E-01 -.737E-02 0.828E+00 -.196E-03 0.132E-04 0.130E-02
-.551E+01 0.259E+01 -.263E+04 0.551E+01 -.265E+01 0.263E+04 -.233E-02 0.684E-01 0.983E+00 -.322E-04 -.155E-03 0.134E-02
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.551E-02 0.234E-01 0.570E+00 0.885E-04 -.117E-03 0.134E-02
-.776E+00 -.311E+02 -.262E+04 0.804E+00 0.311E+02 0.262E+04 -.260E-01 0.286E-01 0.950E+00 0.627E-04 -.155E-03 0.134E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.816E-03 0.977E+00 -.315E-03 -.632E-04 0.129E-02
-.444E+02 0.915E+02 -.268E+03 0.483E+02 -.989E+02 0.266E+03 -.367E+01 0.717E+01 0.179E+01 0.645E-06 0.264E-04 -.110E-03
-.450E+02 -.646E+02 -.244E+03 0.487E+02 0.705E+02 0.239E+03 -.355E+01 -.554E+01 0.466E+01 0.366E-05 -.150E-04 -.922E-04
-.355E+02 0.808E+00 -.314E+03 0.420E+02 -.423E+00 0.316E+03 -.680E+01 -.390E+00 -.191E+01 0.239E-04 0.172E-05 -.940E-04
0.559E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.169E+01 0.211E-04 -.161E-04 -.953E-04
0.851E+01 0.319E+02 -.167E+04 -.372E+02 -.252E+02 0.169E+04 0.281E+02 -.666E+01 -.267E+02 0.610E-04 0.283E-04 -.758E-03
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.560E+01 0.916E-04 0.370E-05 -.524E-03
-.328E+03 0.388E+02 -.145E+04 0.377E+03 -.433E+02 0.144E+04 -.488E+02 0.519E+01 0.604E+01 -.155E-03 0.872E-05 -.886E-03
0.141E+03 -.241E+03 -.144E+04 -.166E+03 0.283E+03 0.146E+04 0.238E+02 -.397E+02 -.225E+02 0.442E-04 -.105E-03 -.875E-03
0.912E+02 0.156E+03 -.145E+04 -.970E+02 -.166E+03 0.146E+04 0.624E+01 0.710E+01 -.259E+01 0.222E-04 0.675E-04 -.804E-03
-----------------------------------------------------------------------------------------------
-.156E+02 0.257E+01 0.375E+02 -.213E-12 0.199E-12 0.000E+00 0.156E+02 -.256E+01 -.377E+02 0.100E-03 0.127E-04 0.171E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08681 6.40113 29.04973 -0.007213 0.006863 -0.201544
9.70103 8.80137 29.04969 -0.001642 -0.003368 -0.203782
8.31525 6.40114 29.04975 0.004609 0.006861 -0.199432
6.92929 8.80148 29.04928 -0.002103 0.003858 -0.232686
12.47263 4.00061 29.04984 -0.011243 -0.003473 -0.195668
11.08661 1.60019 29.04929 -0.023209 -0.007064 -0.234121
9.70102 4.00063 29.04932 -0.002443 -0.001613 -0.230794
2.77160 1.60026 29.04980 -0.010061 -0.001146 -0.198345
15.24446 8.80174 29.04938 -0.002756 0.023707 -0.226644
13.85856 6.40125 29.04982 -0.005191 0.016352 -0.196596
12.47277 8.80149 29.04935 0.000086 0.004811 -0.228572
5.54348 6.40122 29.04982 0.001322 0.014110 -0.195053
8.31542 1.60017 29.04930 0.017980 -0.007461 -0.232368
6.92946 4.00064 29.04981 0.010651 -0.000727 -0.196241
5.54357 1.60018 29.04982 0.008692 -0.006551 -0.196520
4.15755 4.00068 29.04957 -0.002845 0.002329 -0.215398
12.47264 7.20078 2.26536 -0.006686 -0.026083 0.177252
11.08706 4.80085 2.26527 0.014585 0.008618 0.170607
9.70103 7.20100 2.26599 0.002623 -0.009753 0.223534
2.77232 4.80015 2.26700 0.048268 -0.045036 0.298242
11.08661 9.60142 2.26529 -0.018075 -0.007454 0.172193
4.15726 2.40099 2.26674 -0.020974 0.047834 0.278935
8.31540 9.60152 2.26513 0.019890 -0.000351 0.160342
1.38699 2.40092 2.26615 0.086200 0.040961 0.235101
8.31523 4.80093 2.26511 0.007679 0.014817 0.159707
6.92948 7.20109 2.26520 0.015935 -0.003716 0.165780
5.54269 4.80030 2.26639 -0.054759 -0.034099 0.254978
4.15752 7.20011 2.26564 -0.001989 -0.076815 0.199414
9.70129 2.39997 2.26521 0.021607 -0.030306 0.166536
8.31536 0.00013 2.26522 0.017428 0.011689 0.167451
6.92842 2.40065 2.26557 -0.062807 0.021692 0.193389
11.08685 0.00018 2.26504 -0.002236 0.015236 0.154544
5.53369 3.19803 4.53582 -0.001254 0.004886 0.009871
4.15973 5.58854 4.54169 0.001860 -0.003750 0.018392
2.78473 3.20183 4.55021 0.001993 0.001957 0.013266
12.47326 5.59676 4.52362 0.003718 -0.004298 0.028280
6.93541 0.79632 4.51693 -0.000749 0.005891 0.029915
11.09126 7.99604 4.52119 0.005979 0.006514 0.021128
4.15888 0.79089 4.52112 0.000959 0.009611 0.030450
13.86382 7.99712 4.51600 0.001851 0.000265 0.030263
9.70256 5.59314 4.52463 0.001125 -0.008678 0.019936
8.32178 3.18911 4.51067 -0.004002 -0.001851 0.028975
6.93392 5.60018 4.51735 -0.005600 -0.007854 0.027524
11.09183 3.19304 4.51675 -0.001001 -0.002717 0.032442
8.31569 7.99584 4.52258 -0.007434 0.006012 0.021879
1.38575 0.79726 4.51621 -0.001435 0.004503 0.027123
5.54192 7.99999 4.51370 -0.003388 -0.000556 0.031866
9.70357 0.79449 4.52741 0.002029 0.005130 0.021507
6.95728 3.98595 6.78101 -0.009695 0.013778 0.039028
5.55648 1.56508 6.81347 -0.007863 0.016435 0.003934
4.15937 3.98152 6.88480 0.006446 -0.003752 -0.131359
8.32284 1.58479 6.83381 0.001287 0.004252 -0.008760
5.55901 6.40879 6.81147 -0.005183 -0.024914 0.012786
15.24825 8.79108 6.82698 0.003374 0.007837 -0.018421
13.85107 6.40492 6.81999 0.007005 -0.012521 -0.006765
12.47865 8.78770 6.82420 -0.003642 -0.000552 -0.019710
2.76603 1.56623 6.81622 0.009024 0.016144 0.000584
12.45442 3.99075 6.82024 0.016746 -0.001903 -0.007507
11.08913 1.58736 6.82661 -0.007522 -0.004372 -0.012603
9.70842 3.98794 6.82889 -0.008032 0.003295 -0.014376
9.70514 8.78234 6.82538 -0.004538 0.001025 -0.017781
8.32328 6.39095 6.83745 -0.007365 -0.008621 0.005326
6.93278 8.78815 6.82349 0.001511 -0.002178 -0.020296
11.08682 6.39076 6.82791 -0.001651 -0.000741 -0.018129
7.22221 3.38737 9.60668 0.158410 -0.205238 -0.025034
7.21878 4.89201 9.25005 0.209486 0.305781 -0.464145
5.18362 4.14114 9.39023 -0.334655 -0.003863 -0.138280
3.78750 4.90893 9.32080 -0.027440 0.006360 0.037367
6.77580 4.23124 9.82728 -0.611881 -0.024671 -1.822279
4.21506 4.05305 9.11710 0.039987 -0.007066 0.113996
8.47617 4.46580 11.73487 0.669318 0.624370 0.158501
6.44463 5.69936 12.50034 -0.538468 2.336975 0.389972
7.04524 4.55834 11.91722 0.409371 -3.025650 1.776893
-----------------------------------------------------------------------------------
total drift: 0.000224 0.000346 0.001330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8999060590 eV
energy without entropy= -454.9023611675 energy(sigma->0) = -454.90072443
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.217 7.204 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 7.199 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 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 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 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 0.618 0.353 2.120
66 1.148 0.634 0.350 2.133
67 1.130 0.705 0.330 2.164
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.629 0.000 0.783
73 0.523 0.699 0.126 1.348
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
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): 4709.654
User time (sec): 4443.320
System time (sec): 266.334
Elapsed time (sec): 4720.014
Maximum memory used (kb): 217196.
Average memory used (kb): N/A
Minor page faults: 422607
Major page faults: 7
Voluntary context switches: 2919