iterations/neb2_max1_image01_iter3_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 2024.09.30 21:33:34
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- 2 2.77 3 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 7 2.77 14 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.78 26 2.78
23 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 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 6 2.77 5 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 28 2.78 17 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 10 2.77 15 2.77 12 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 21 2.77 17 2.77 18 2.77 23 2.77
41 2.77 1 2.78 3 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 34 2.78
16 2.78 5 2.78 10 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 8 2.78 2 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 2.79
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 34 2.78
16 2.78 33 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
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 31 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.79 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 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 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 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 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 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 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 47 2.79 55 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 50 2.79 46 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19
66 0.397 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.512 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 0.399 0.473 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666629650 0.666669350 0.999885200
0.416650930 0.916647600 0.999883580
0.416650260 0.666669970 0.999885040
0.166640430 0.916664960 0.999863690
0.916637010 0.416649910 0.999893810
0.916620060 0.166647520 0.999865970
0.666648700 0.416650440 0.999866040
0.166633920 0.166657560 0.999892080
0.916622150 0.916697530 0.999868580
0.916625930 0.666682350 0.999890630
0.666644480 0.916664440 0.999868130
0.166637960 0.666679840 0.999888900
0.666681900 0.166643250 0.999866110
0.416664240 0.416653930 0.999889010
0.416665320 0.166644280 0.999891690
0.166640810 0.416658710 0.999880900
0.749994990 0.749938160 0.077996550
0.749998590 0.499997730 0.077992250
0.499993530 0.749968250 0.078023890
0.000092170 0.499907340 0.078071030
0.499958540 0.999971570 0.077994130
0.249907500 0.250067310 0.078060620
0.250011480 0.999987310 0.077986110
0.000080680 0.250061370 0.078034580
0.499981150 0.500008220 0.077983120
0.250004810 0.749982070 0.077987270
0.249928760 0.499927480 0.078040370
0.000043650 0.749851770 0.078006700
0.750040760 0.249937130 0.077990250
0.749993630 0.000006150 0.077989540
0.499862640 0.250023510 0.078004850
0.999967620 0.000015790 0.077980380
0.332560180 0.333064100 0.156137530
0.084147670 0.582046540 0.156338500
0.084421260 0.333465520 0.156643110
0.833573860 0.582890690 0.155721970
0.584058530 0.082931190 0.155490030
0.583981490 0.832781280 0.155635170
0.333909840 0.082363630 0.155637050
0.833997250 0.832894580 0.155455840
0.583859650 0.582510410 0.155751590
0.584502940 0.332135800 0.155271640
0.333766210 0.583251310 0.155499680
0.834149420 0.332544590 0.155485010
0.333638740 0.832762710 0.155681360
0.083453030 0.083029390 0.155465520
0.083239430 0.833195440 0.155374510
0.833835970 0.082740680 0.155847620
0.419925180 0.415131560 0.233395440
0.419636020 0.163011830 0.234532510
0.167787520 0.414676020 0.236978180
0.668134830 0.165055270 0.235228800
0.167641160 0.667466610 0.234455700
0.917518720 0.915592260 0.234990270
0.915759230 0.667068420 0.234751740
0.667884250 0.915236650 0.234896530
0.167900430 0.163127540 0.234631000
0.915507900 0.415629840 0.234765970
0.917513100 0.165316760 0.234981310
0.667961020 0.415341240 0.235058820
0.418002630 0.914677790 0.234937410
0.417898520 0.665604330 0.235354930
0.167648030 0.915281720 0.234870210
0.667169340 0.665592700 0.235023990
0.475347940 0.352841250 0.330553290
0.396549630 0.509697280 0.318327120
0.251868970 0.431437400 0.323178200
0.085973360 0.511649920 0.320818530
0.390867690 0.440706990 0.338030870
0.169017790 0.422345770 0.313839510
0.532078470 0.465164330 0.403997300
0.283853040 0.594444000 0.430249410
0.399469690 0.473381260 0.410277170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66662965 0.66666935 0.99988520
0.41665093 0.91664760 0.99988358
0.41665026 0.66666997 0.99988504
0.16664043 0.91666496 0.99986369
0.91663701 0.41664991 0.99989381
0.91662006 0.16664752 0.99986597
0.66664870 0.41665044 0.99986604
0.16663392 0.16665756 0.99989208
0.91662215 0.91669753 0.99986858
0.91662593 0.66668235 0.99989063
0.66664448 0.91666444 0.99986813
0.16663796 0.66667984 0.99988890
0.66668190 0.16664325 0.99986611
0.41666424 0.41665393 0.99988901
0.41666532 0.16664428 0.99989169
0.16664081 0.41665871 0.99988090
0.74999499 0.74993816 0.07799655
0.74999859 0.49999773 0.07799225
0.49999353 0.74996825 0.07802389
0.00009217 0.49990734 0.07807103
0.49995854 0.99997157 0.07799413
0.24990750 0.25006731 0.07806062
0.25001148 0.99998731 0.07798611
0.00008068 0.25006137 0.07803458
0.49998115 0.50000822 0.07798312
0.25000481 0.74998207 0.07798727
0.24992876 0.49992748 0.07804037
0.00004365 0.74985177 0.07800670
0.75004076 0.24993713 0.07799025
0.74999363 0.00000615 0.07798954
0.49986264 0.25002351 0.07800485
0.99996762 0.00001579 0.07798038
0.33256018 0.33306410 0.15613753
0.08414767 0.58204654 0.15633850
0.08442126 0.33346552 0.15664311
0.83357386 0.58289069 0.15572197
0.58405853 0.08293119 0.15549003
0.58398149 0.83278128 0.15563517
0.33390984 0.08236363 0.15563705
0.83399725 0.83289458 0.15545584
0.58385965 0.58251041 0.15575159
0.58450294 0.33213580 0.15527164
0.33376621 0.58325131 0.15549968
0.83414942 0.33254459 0.15548501
0.33363874 0.83276271 0.15568136
0.08345303 0.08302939 0.15546552
0.08323943 0.83319544 0.15537451
0.83383597 0.08274068 0.15584762
0.41992518 0.41513156 0.23339544
0.41963602 0.16301183 0.23453251
0.16778752 0.41467602 0.23697818
0.66813483 0.16505527 0.23522880
0.16764116 0.66746661 0.23445570
0.91751872 0.91559226 0.23499027
0.91575923 0.66706842 0.23475174
0.66788425 0.91523665 0.23489653
0.16790043 0.16312754 0.23463100
0.91550790 0.41562984 0.23476597
0.91751310 0.16531676 0.23498131
0.66796102 0.41534124 0.23505882
0.41800263 0.91467779 0.23493741
0.41789852 0.66560433 0.23535493
0.16764803 0.91528172 0.23487021
0.66716934 0.66559270 0.23502399
0.47534794 0.35284125 0.33055329
0.39654963 0.50969728 0.31832712
0.25186897 0.43143740 0.32317820
0.08597336 0.51164992 0.32081853
0.39086769 0.44070699 0.33803087
0.16901779 0.42234577 0.31383951
0.53207847 0.46516433 0.40399730
0.28385304 0.59444400 0.43024941
0.39946969 0.47338126 0.41027717
position of ions in cartesian coordinates (Angst):
11.08650446 6.40105046 29.04907480
9.70075732 8.80122588 29.04902774
8.31501140 6.40105641 29.04907015
6.92901215 8.80139257 29.04844989
12.47234080 4.00047954 29.04932494
11.08627713 1.60007234 29.04851613
9.70074834 4.00048463 29.04851816
2.77131146 1.60016874 29.04927468
15.24416502 8.80170529 29.04859195
13.85826028 6.40117528 29.04923256
12.47250416 8.80138757 29.04857888
5.54320475 6.40115118 29.04918230
8.31521407 1.60003134 29.04852019
6.92921498 4.00051814 29.04918549
5.54331096 1.60004123 29.04926335
4.15725672 4.00056404 29.04894988
12.47236413 7.20055902 2.26598775
11.08687177 4.80074672 2.26586283
9.70078975 7.20084793 2.26678204
2.77223322 4.79987884 2.26815157
11.08628272 9.60126407 2.26591744
4.15693509 2.40103054 2.26784914
8.31523192 9.60141520 2.26568444
1.38709719 2.40097351 2.26709261
8.31501157 4.80084744 2.26559758
6.92926642 7.20098062 2.26571814
5.54225815 4.80007222 2.26726083
4.15724973 7.19972954 2.26628263
9.70114088 2.39978061 2.26580472
8.31513846 0.00005905 2.26578409
6.92791992 2.40060999 2.26622889
11.08662853 0.00015161 2.26551797
5.53338564 3.19792729 4.53617154
4.15948269 5.58854141 4.54201020
2.78451950 3.20178154 4.55085986
12.47297541 5.59664655 4.52409852
6.93512341 0.79626689 4.51736011
11.09102575 7.99598031 4.52157677
4.15860367 0.79081744 4.52163139
13.86355355 7.99706816 4.51636680
9.70231087 5.59299528 4.52495905
8.32150384 3.18901419 4.51101535
6.93365706 5.60010906 4.51764046
11.09157550 3.19293920 4.51721426
8.31539778 7.99580201 4.52291870
1.38550467 0.79720976 4.51664803
5.54164449 7.99995688 4.51400397
9.70332483 0.79443770 4.52774896
6.95692952 3.98590105 6.78070002
5.55611051 1.56516412 6.81373464
4.15897923 3.98152717 6.88478725
8.32251967 1.58478429 6.83396355
5.55868855 6.40870538 6.81150313
15.24797819 8.79109300 6.82703367
13.85079142 6.40488214 6.82010380
12.47833448 8.78767860 6.82431030
2.76578464 1.56627512 6.81659602
12.45416776 3.99068530 6.82051722
11.08880117 1.58729499 6.82677337
9.70804042 3.98791430 6.82902522
9.70482394 8.78231268 6.82549796
8.32294341 6.39082463 6.83762793
6.93251538 8.78811134 6.82354564
11.08651960 6.39071296 6.82801332
7.22609290 3.38781833 9.60336971
7.22198747 4.89387731 9.24817001
5.18409773 4.14246218 9.38910558
3.78948379 4.91262566 9.32055148
6.77654815 4.23146449 9.82061143
4.21513599 4.05516855 9.11779412
8.47771598 4.46629254 11.73709521
6.44232085 5.70757608 12.49978227
7.05304584 4.54518770 11.91954056
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4223282E+04 (-0.2538740E+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] -14405.988533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793582
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400429.16536418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45376689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00076239
eigenvalues EBANDS = 2457.61199321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.28150975 eV
energy without entropy = 4223.28074736 energy(sigma->0) = 4223.28125562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327606E+04 (-0.3930461E+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] -14405.988533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793582
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400429.16536418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45376689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00171792
eigenvalues EBANDS = -1869.99166837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.32463214 eV
energy without entropy = -104.32291422 energy(sigma->0) = -104.32405950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218461E+03 (-0.3013455E+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] -14405.988533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793582
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400429.16536418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45376689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388056
eigenvalues EBANDS = -2191.85332041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.17068571 eV
energy without entropy = -426.18456626 energy(sigma->0) = -426.17531256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8451658E+01 (-0.8332442E+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] -14405.988533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793582
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400429.16536418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45376689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01164306
eigenvalues EBANDS = -2200.30274081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62234360 eV
energy without entropy = -434.63398666 energy(sigma->0) = -434.62622462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2896978E+00 (-0.2889349E+00)
number of electron 674.0000014 magnetization 69.8477703
augmentation part 188.5699756 magnetization 54.0527113
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14405.988533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10168E+02 rms(broyden)= 0.10167E+02
rms(prec ) = 0.10236E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793582
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400429.16536418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45376689
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01155291
eigenvalues EBANDS = -2200.59234845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91204138 eV
energy without entropy = -434.92359429 energy(sigma->0) = -434.91589235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.5171392E+02 (-0.1081439E+02)
number of electron 674.0000015 magnetization 66.7931398
augmentation part 199.0331156 magnetization 49.3957328
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.561751 electrons x Angstroem
Tr[quadrupol] -14394.024893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009232 eV
added-field ion interaction 10.174764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70616E+01 rms(broyden)= 0.70612E+01
rms(prec ) = 0.74494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.81771378
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399640.85401096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.81762566
PAW double counting = 52247.02838788 -50538.88119381
entropy T*S EENTRO = 0.00520652
eigenvalues EBANDS = -2864.01234614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19812515 eV
energy without entropy = -383.20333167 energy(sigma->0) = -383.19986065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.3621697E+03 (-0.3796958E+02)
number of electron 674.0000013 magnetization 65.1286225
augmentation part 183.1592203 magnetization 45.6657729
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.852619 electrons x Angstroem
Tr[quadrupol] -14411.263890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.002071 eV
added-field ion interaction -123.467961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14053E+02 rms(broyden)= 0.14053E+02
rms(prec ) = 0.18520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
1.1592 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.18214989
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400456.20301301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.40556847
PAW double counting = 56825.07220749 -55155.88436436
entropy T*S EENTRO = 0.00139259
eigenvalues EBANDS = -2225.82227937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -745.36784639 eV
energy without entropy = -745.36923898 energy(sigma->0) = -745.36831059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.2386710E+03 (-0.1184308E+02)
number of electron 674.0000015 magnetization 62.6194970
augmentation part 196.7687046 magnetization 50.3012769
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.964513 electrons x Angstroem
Tr[quadrupol] -14408.462003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.257101 eV
added-field ion interaction 80.229828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92040E+01 rms(broyden)= 0.92036E+01
rms(prec ) = 0.10609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
1.4840 0.3556 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.62490868
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400106.59240683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76082935
PAW double counting = 58991.38883728 -57348.52499856
entropy T*S EENTRO = -0.01020855
eigenvalues EBANDS = -2515.22429667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.69684340 eV
energy without entropy = -506.68663485 energy(sigma->0) = -506.69344055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.1033807E+03 (-0.6719514E+01)
number of electron 674.0000015 magnetization 60.5201357
augmentation part 201.5934304 magnetization 47.8456639
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.491251 electrons x Angstroem
Tr[quadrupol] -14386.502297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007060 eV
added-field ion interaction 8.897828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51204E+01 rms(broyden)= 0.51202E+01
rms(prec ) = 0.63981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
1.7434 0.5102 0.4712 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.54294991
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399483.43994136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02505877
PAW double counting = 61469.00929112 -59852.30087946
entropy T*S EENTRO = 0.01889546
eigenvalues EBANDS = -2942.05204451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.31617816 eV
energy without entropy = -403.33507362 energy(sigma->0) = -403.32247665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.1068024E+02 (-0.4084705E+01)
number of electron 674.0000015 magnetization 58.9343713
augmentation part 200.3420546 magnetization 44.0547617
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.451029 electrons x Angstroem
Tr[quadrupol] -14402.799031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061596 eV
added-field ion interaction -34.940480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44933E+01 rms(broyden)= 0.44929E+01
rms(prec ) = 0.63312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
1.9052 0.6456 0.3812 0.3812 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.65010633
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399913.87375100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.18029764
PAW double counting = 61770.11794765 -60144.98337898
entropy T*S EENTRO = -0.02343382
eigenvalues EBANDS = -2466.58422010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.63594036 eV
energy without entropy = -392.61250654 energy(sigma->0) = -392.62812909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.2594873E+01 (-0.2328674E+01)
number of electron 674.0000016 magnetization 56.6687545
augmentation part 200.2288973 magnetization 41.2016963
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.316012 electrons x Angstroem
Tr[quadrupol] -14413.628044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002921 eV
added-field ion interaction 10.438064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45782E+01 rms(broyden)= 0.45778E+01
rms(prec ) = 0.60130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
2.2576 0.7877 0.4186 0.4186 0.1385 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.08732446
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400150.96963235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97336409
PAW double counting = 62211.94673941 -60587.27262268
entropy T*S EENTRO = -0.01188581
eigenvalues EBANDS = -2274.67484599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04106694 eV
energy without entropy = -390.02918114 energy(sigma->0) = -390.03710501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.1240917E+02 (-0.6818125E+00)
number of electron 674.0000015 magnetization 56.0364651
augmentation part 200.3395789 magnetization 41.3099998
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.734094 electrons x Angstroem
Tr[quadrupol] -14408.201502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015765 eV
added-field ion interaction 28.628105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29572E+01 rms(broyden)= 0.29571E+01
rms(prec ) = 0.36629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.0633 0.7086 0.7086 0.3602 0.3602 0.1360 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.26452199
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400040.11676188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32947527
PAW double counting = 63169.47297920 -61555.07912861
entropy T*S EENTRO = 0.00157512
eigenvalues EBANDS = -2379.38504854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63189554 eV
energy without entropy = -377.63347066 energy(sigma->0) = -377.63242058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) : 0.2629858E+01 (-0.2827813E+00)
number of electron 674.0000015 magnetization 55.4232826
augmentation part 200.8451754 magnetization 39.6729101
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.780658 electrons x Angstroem
Tr[quadrupol] -14404.163447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017829 eV
added-field ion interaction 21.127261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24919E+01 rms(broyden)= 0.24919E+01
rms(prec ) = 0.32033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.0526 0.6661 0.6661 0.4003 0.4003 0.2868 0.1370 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.76161387
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399946.29912339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07235383
PAW double counting = 62742.01744629 -61124.19666535
entropy T*S EENTRO = -0.00464493
eigenvalues EBANDS = -2467.23350977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.00203753 eV
energy without entropy = -374.99739260 energy(sigma->0) = -375.00048922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) : 0.7140904E+00 (-0.1356873E+00)
number of electron 674.0000015 magnetization 54.2517053
augmentation part 200.9619411 magnetization 38.4742852
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.756706 electrons x Angstroem
Tr[quadrupol] -14401.278884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016751 eV
added-field ion interaction 20.479041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16027E+01 rms(broyden)= 0.16026E+01
rms(prec ) = 0.19251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
2.1008 0.6340 0.6340 0.5444 0.3734 0.3734 0.1364 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.11447163
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399881.96826566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.93049240
PAW double counting = 62663.00792206 -61044.49027732
entropy T*S EENTRO = -0.01093606
eigenvalues EBANDS = -2528.75184606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.28794710 eV
energy without entropy = -374.27701104 energy(sigma->0) = -374.28430174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) :-0.2489876E+01 (-0.1082472E+00)
number of electron 674.0000015 magnetization 52.0511105
augmentation part 201.0018565 magnetization 36.2449181
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.740383 electrons x Angstroem
Tr[quadrupol] -14398.502764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016037 eV
added-field ion interaction 26.664327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11415E+01 rms(broyden)= 0.11414E+01
rms(prec ) = 0.11990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
2.1328 0.7725 0.7725 0.6007 0.6007 0.3751 0.3751 0.1365 0.1932 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.30047220
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399822.74303127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91917106
PAW double counting = 62829.56181949 -61212.77264819
entropy T*S EENTRO = -0.00686122
eigenvalues EBANDS = -2591.91723674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.77782274 eV
energy without entropy = -376.77096152 energy(sigma->0) = -376.77553567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.6507189E+01 (-0.1274505E+00)
number of electron 674.0000015 magnetization 49.8454020
augmentation part 200.8553000 magnetization 35.1283401
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.765367 electrons x Angstroem
Tr[quadrupol] -14396.900352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017137 eV
added-field ion interaction 22.997015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16818E+01 rms(broyden)= 0.16818E+01
rms(prec ) = 0.20586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
1.9570 0.9481 0.9481 0.7599 0.7599 0.3594 0.3594 0.3340 0.1365 0.2158
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.63205941
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399816.53965255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41699962
PAW double counting = 62909.86261856 -61293.35406693
entropy T*S EENTRO = -0.02277821
eigenvalues EBANDS = -2597.16068403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28501221 eV
energy without entropy = -383.26223400 energy(sigma->0) = -383.27741947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.2596347E+01 (-0.1202477E+00)
number of electron 674.0000015 magnetization 47.7256890
augmentation part 200.5268327 magnetization 32.4029186
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.608008 electrons x Angstroem
Tr[quadrupol] -14398.482623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010815 eV
added-field ion interaction 20.082906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13841E+01 rms(broyden)= 0.13841E+01
rms(prec ) = 0.17714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
1.7203 1.7203 0.8729 0.7249 0.7249 0.6037 0.3616 0.3616 0.1365 0.2394
0.2018 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.72427349
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399874.62092638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16076045
PAW double counting = 62729.20503336 -61109.65561413
entropy T*S EENTRO = -0.01002600
eigenvalues EBANDS = -2540.56535162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.88135892 eV
energy without entropy = -385.87133292 energy(sigma->0) = -385.87801692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.3249212E+01 (-0.1099419E+00)
number of electron 674.0000015 magnetization 44.4403438
augmentation part 200.2670969 magnetization 29.5033124
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.539908 electrons x Angstroem
Tr[quadrupol] -14400.109514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008528 eV
added-field ion interaction 14.611743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10106E+01 rms(broyden)= 0.10106E+01
rms(prec ) = 0.12666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.0307 2.0307 1.0136 0.7035 0.7035 0.6774 0.3670 0.3670 0.3229 0.1365
0.2295 0.2049 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.25539675
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399923.85647447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.62786627
PAW double counting = 62671.24274100 -61050.34000456
entropy T*S EENTRO = -0.01070082
eigenvalues EBANDS = -2487.92988730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.13057122 eV
energy without entropy = -389.11987040 energy(sigma->0) = -389.12700428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.4897638E+01 (-0.1496530E+00)
number of electron 674.0000015 magnetization 41.7861068
augmentation part 200.2415310 magnetization 27.9091965
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.569548 electrons x Angstroem
Tr[quadrupol] -14400.644396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009490 eV
added-field ion interaction 15.413926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75418E+00 rms(broyden)= 0.75417E+00
rms(prec ) = 0.89482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.1536 2.1536 1.0677 0.7331 0.7331 0.7544 0.3725 0.3725 0.4301 0.3341
0.1365 0.2298 0.2035 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.05661831
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399934.44374710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.06738587
PAW double counting = 62653.97374287 -61033.10803217
entropy T*S EENTRO = -0.01145267
eigenvalues EBANDS = -2479.44321639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02820936 eV
energy without entropy = -394.01675669 energy(sigma->0) = -394.02439181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.3059764E+01 (-0.7539048E-01)
number of electron 674.0000015 magnetization 38.5452075
augmentation part 200.3771014 magnetization 25.6814343
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.637392 electrons x Angstroem
Tr[quadrupol] -14400.351886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011885 eV
added-field ion interaction 24.856932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75827E+00 rms(broyden)= 0.75827E+00
rms(prec ) = 0.89695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.5433 1.9556 0.9804 0.9804 0.7836 0.7836 0.4474 0.4474 0.3662 0.3662
0.3007 0.1365 0.2243 0.2042 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.49722876
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399912.56714773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.89934609
PAW double counting = 62640.13671187 -61019.84398763
entropy T*S EENTRO = -0.01619634
eigenvalues EBANDS = -2511.07441984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08797291 eV
energy without entropy = -397.07177656 energy(sigma->0) = -397.08257413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.2733922E+01 (-0.9845285E-01)
number of electron 674.0000015 magnetization 35.7680113
augmentation part 200.4749815 magnetization 24.2212060
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.677414 electrons x Angstroem
Tr[quadrupol] -14400.283348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013425 eV
added-field ion interaction 32.481110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79404E+00 rms(broyden)= 0.79403E+00
rms(prec ) = 0.94217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.7856 2.0290 1.0034 1.0034 0.8006 0.8006 0.5992 0.5992 0.3661 0.3661
0.3367 0.1365 0.1842 0.2437 0.2307 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.11986733
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399895.40895013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.18992874
PAW double counting = 62599.85391540 -60979.81470614
entropy T*S EENTRO = -0.01350377
eigenvalues EBANDS = -2536.62893798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.82189464 eV
energy without entropy = -399.80839088 energy(sigma->0) = -399.81739339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.2096027E+01 (-0.6934935E-01)
number of electron 674.0000015 magnetization 31.2445443
augmentation part 200.4084038 magnetization 20.7408283
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.670825 electrons x Angstroem
Tr[quadrupol] -14400.357603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013165 eV
added-field ion interaction 30.163720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77689E+00 rms(broyden)= 0.77689E+00
rms(prec ) = 0.92496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8128
3.6910 2.2316 1.3248 1.3248 0.7289 0.7289 0.7057 0.7057 0.3681 0.3681
0.3971 0.1365 0.2919 0.2301 0.1838 0.2016 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.80273718
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399897.66009825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.85213769
PAW double counting = 62547.33791301 -60927.01672835
entropy T*S EENTRO = -0.01467652
eigenvalues EBANDS = -2533.09969783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.91792115 eV
energy without entropy = -401.90324463 energy(sigma->0) = -401.91302898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12311
total energy-change (2. order) :-0.3237439E+01 (-0.1362572E+00)
number of electron 674.0000015 magnetization 27.6150313
augmentation part 200.1914679 magnetization 18.9909434
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.570913 electrons x Angstroem
Tr[quadrupol] -14401.436368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009535 eV
added-field ion interaction 25.671158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75930E+00 rms(broyden)= 0.75929E+00
rms(prec ) = 0.91494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
4.6149 2.3254 1.4483 1.4483 0.7311 0.7311 0.7333 0.7333 0.3681 0.3681
0.4420 0.3127 0.3127 0.1365 0.2252 0.2041 0.1842 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.31380405
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399923.11406005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.63138283
PAW double counting = 62441.69607145 -60820.48825310
entropy T*S EENTRO = -0.02676898
eigenvalues EBANDS = -2505.04802825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.15536013 eV
energy without entropy = -405.12859115 energy(sigma->0) = -405.14643714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11906
total energy-change (2. order) :-0.2092053E+01 (-0.7455461E-01)
number of electron 674.0000015 magnetization 25.4581464
augmentation part 200.0502802 magnetization 18.5896514
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.446912 electrons x Angstroem
Tr[quadrupol] -14402.960711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005843 eV
added-field ion interaction 20.095440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69500E+00 rms(broyden)= 0.69499E+00
rms(prec ) = 0.81227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
4.7303 2.3503 1.4661 1.4661 0.7316 0.7316 0.7392 0.7392 0.3681 0.3681
0.4331 0.3094 0.3094 0.1365 0.2238 0.2045 0.1845 0.1911 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74177933
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399951.55430328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.01325908
PAW double counting = 62358.02390624 -60736.30454166
entropy T*S EENTRO = -0.02470895
eigenvalues EBANDS = -2472.02329577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.24741309 eV
energy without entropy = -407.22270414 energy(sigma->0) = -407.23917677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.1052238E+01 (-0.2344035E-01)
number of electron 674.0000015 magnetization 25.1831211
augmentation part 199.9968001 magnetization 19.2972129
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.366486 electrons x Angstroem
Tr[quadrupol] -14403.926885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003929 eV
added-field ion interaction 16.479081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62606E+00 rms(broyden)= 0.62606E+00
rms(prec ) = 0.71270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7974
4.7208 2.3462 1.4638 1.4638 0.7320 0.7320 0.7391 0.7391 0.3680 0.3680
0.4362 0.3129 0.3129 0.1365 0.2229 0.2053 0.1849 0.1934 0.1638 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12733318
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399966.95359544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13501459
PAW double counting = 62309.05039904 -60687.08854783
entropy T*S EENTRO = -0.02279061
eigenvalues EBANDS = -2453.42795625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29965141 eV
energy without entropy = -408.27686080 energy(sigma->0) = -408.29205454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.1390245E+00 (-0.2054207E-02)
number of electron 674.0000015 magnetization 24.5745388
augmentation part 199.9930409 magnetization 18.8187586
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.356048 electrons x Angstroem
Tr[quadrupol] -14404.046180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003709 eV
added-field ion interaction 16.009749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62149E+00 rms(broyden)= 0.62149E+00
rms(prec ) = 0.70654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
4.7499 2.3513 1.4665 1.4665 0.7312 0.7312 0.7386 0.7386 0.3105 0.3105
0.3680 0.3680 0.4423 0.3166 0.3166 0.1365 0.2217 0.2121 0.2021 0.1830
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.65822274
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399968.49507192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.01712402
PAW double counting = 62304.17269258 -60682.19455842
entropy T*S EENTRO = -0.02219754
eigenvalues EBANDS = -2451.45537927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43867590 eV
energy without entropy = -408.41647836 energy(sigma->0) = -408.43127672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.2810281E+00 (-0.1606548E-02)
number of electron 674.0000015 magnetization 24.1453451
augmentation part 199.9840706 magnetization 18.6931135
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.337724 electrons x Angstroem
Tr[quadrupol] -14404.267504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003337 eV
added-field ion interaction 15.185808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62276E+00 rms(broyden)= 0.62276E+00
rms(prec ) = 0.70472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
4.7412 2.3498 1.4655 1.4655 0.7312 0.7312 0.7389 0.7389 0.3681 0.3681
0.4400 0.2629 0.2629 0.3154 0.3154 0.1365 0.2223 0.2111 0.2021 0.1831
0.1864 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.83465308
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399971.04576740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77000816
PAW double counting = 62294.13443506 -60672.13091211
entropy T*S EENTRO = -0.02098040
eigenvalues EBANDS = -2448.14163231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71970401 eV
energy without entropy = -408.69872362 energy(sigma->0) = -408.71271055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.1355977E+00 (-0.7629568E-03)
number of electron 674.0000015 magnetization 26.0355308
augmentation part 199.9817570 magnetization 20.7973004
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.327382 electrons x Angstroem
Tr[quadrupol] -14404.397217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003136 eV
added-field ion interaction 14.720759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62450E+00 rms(broyden)= 0.62450E+00
rms(prec ) = 0.70573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
4.6278 2.2647 2.3108 1.4405 1.4405 0.7386 0.7386 0.7434 0.7434 0.6046
0.6046 0.3680 0.3680 0.4392 0.3434 0.3030 0.1365 0.2359 0.2293 0.2036
0.1839 0.1886 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.36980552
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399972.24539533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.64834278
PAW double counting = 62287.67110411 -60665.66029604
entropy T*S EENTRO = -0.01989485
eigenvalues EBANDS = -2446.49945983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85530173 eV
energy without entropy = -408.83540688 energy(sigma->0) = -408.84867011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12340
total energy-change (2. order) : 0.7132881E+00 (-0.5530305E-02)
number of electron 674.0000015 magnetization 28.1447545
augmentation part 200.0041364 magnetization 21.8637585
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.370035 electrons x Angstroem
Tr[quadrupol] -14403.917012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004006 eV
added-field ion interaction 16.638640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58967E+00 rms(broyden)= 0.58966E+00
rms(prec ) = 0.66307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
4.8233 4.0598 2.3339 1.4451 1.4451 0.7559 0.7559 0.8000 0.8000 0.7446
0.7446 0.3678 0.3678 0.4742 0.3963 0.3657 0.1365 0.2942 0.2470 0.2267
0.2037 0.1840 0.1887 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.28681589
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399968.18434470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31614838
PAW double counting = 62310.76084886 -60688.76852847
entropy T*S EENTRO = -0.02478844
eigenvalues EBANDS = -2452.40865703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14201359 eV
energy without entropy = -408.11722515 energy(sigma->0) = -408.13375078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14219
total energy-change (2. order) :-0.6235338E-01 (-0.7055763E-02)
number of electron 674.0000015 magnetization 31.4799853
augmentation part 200.0174171 magnetization 23.9560239
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.394464 electrons x Angstroem
Tr[quadrupol] -14403.722241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004552 eV
added-field ion interaction 17.737120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53853E+00 rms(broyden)= 0.53852E+00
rms(prec ) = 0.58144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
6.9184 5.1759 2.4136 1.4654 1.4654 1.0121 1.0121 0.7445 0.7445 0.7415
0.7415 0.4877 0.4877 0.3678 0.3678 0.3736 0.1365 0.2935 0.2764 0.2379
0.2271 0.2037 0.1840 0.1886 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.38474968
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399970.17134731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38026623
PAW double counting = 62312.29301302 -60690.19209704
entropy T*S EENTRO = -0.02364206
eigenvalues EBANDS = -2451.75580139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.20436697 eV
energy without entropy = -408.18072491 energy(sigma->0) = -408.19648628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15552
total energy-change (2. order) :-0.5484946E+00 (-0.1827455E-01)
number of electron 674.0000015 magnetization 35.5981551
augmentation part 200.0039405 magnetization 26.4698343
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.410996 electrons x Angstroem
Tr[quadrupol] -14404.382234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004942 eV
added-field ion interaction 33.195500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55227E+00 rms(broyden)= 0.55226E+00
rms(prec ) = 0.57020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
8.7604 5.1774 2.4665 1.4748 1.4748 1.0701 1.0701 0.7438 0.7438 0.7360
0.7360 0.3678 0.3678 0.4915 0.4624 0.3931 0.2968 0.2968 0.1365 0.2373
0.2275 0.2038 0.1840 0.1892 0.1932 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.84274050
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399975.79099831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.28661154
PAW double counting = 62304.34867786 -60682.03677097
entropy T*S EENTRO = -0.01199993
eigenvalues EBANDS = -2462.27161414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75286153 eV
energy without entropy = -408.74086160 energy(sigma->0) = -408.74886155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14761
total energy-change (2. order) : 0.3704587E+00 (-0.1065895E-01)
number of electron 674.0000015 magnetization 25.3144480
augmentation part 199.9844604 magnetization 15.1406307
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.468143 electrons x Angstroem
Tr[quadrupol] -14404.290867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006411 eV
added-field ion interaction 46.191723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66680E+00 rms(broyden)= 0.66679E+00
rms(prec ) = 0.67392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
6.2173 3.3157 2.2938 1.4559 1.4917 1.4917 0.9717 0.9717 0.7447 0.7447
0.7495 0.7495 0.5385 0.5385 0.3678 0.3678 0.3763 0.3014 0.3014 0.1365
0.2434 0.2269 0.2038 0.1840 0.1886 0.2007 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.83749361
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399970.57928309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.02651241
PAW double counting = 62324.07270172 -60701.68657387
entropy T*S EENTRO = -0.00811263
eigenvalues EBANDS = -2480.92563288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38240281 eV
energy without entropy = -408.37429017 energy(sigma->0) = -408.37969860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16506
total energy-change (2. order) :-0.2528728E+01 (-0.5715432E-01)
number of electron 674.0000015 magnetization 15.9532534
augmentation part 199.9624505 magnetization 9.3990014
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.276266 electrons x Angstroem
Tr[quadrupol] -14405.929186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002233 eV
added-field ion interaction 18.192225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54289E+00 rms(broyden)= 0.54287E+00
rms(prec ) = 0.55422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
7.7812 3.0032 3.0032 2.1989 1.5393 1.5393 1.0077 1.0077 0.7443 0.7443
0.7330 0.7330 0.5738 0.5738 0.3678 0.3678 0.4137 0.3675 0.1365 0.2965
0.2853 0.2436 0.2270 0.2037 0.1840 0.1883 0.1898 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.84217378
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400001.03185238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12211138
PAW double counting = 62238.45258197 -60616.02560310
entropy T*S EENTRO = -0.02775960
eigenvalues EBANDS = -2422.12327511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91113114 eV
energy without entropy = -410.88337155 energy(sigma->0) = -410.90187795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16634
total energy-change (2. order) :-0.1473264E+01 (-0.4938777E-01)
number of electron 674.0000015 magnetization 4.0391041
augmentation part 199.8886430 magnetization 1.4322428
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.110256 electrons x Angstroem
Tr[quadrupol] -14408.253011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 4.957675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56741E+00 rms(broyden)= 0.56738E+00
rms(prec ) = 0.60534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
10.5660 3.4488 3.4488 2.1789 1.5586 1.5586 1.0201 1.0201 0.7440 0.7440
0.6914 0.6914 0.6196 0.6196 0.4765 0.3678 0.3678 0.3756 0.1365 0.3092
0.2944 0.2511 0.2429 0.2269 0.2037 0.1669 0.1840 0.1889 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60950153
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400030.69206869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69119479
PAW double counting = 62181.53164303 -60559.19659606
entropy T*S EENTRO = 0.00081914
eigenvalues EBANDS = -2379.20938108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38439544 eV
energy without entropy = -412.38521457 energy(sigma->0) = -412.38466848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16618
total energy-change (2. order) :-0.9947509E+00 (-0.4536969E-01)
number of electron 674.0000015 magnetization 0.1946154
augmentation part 199.9043868 magnetization -0.3872226
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.087804 electrons x Angstroem
Tr[quadrupol] -14411.139964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -3.424179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48089E+00 rms(broyden)= 0.48088E+00
rms(prec ) = 0.54899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
12.3184 3.2961 3.2961 2.1362 1.5686 1.5686 0.7440 0.7440 0.8715 0.8715
0.8325 0.8325 0.6767 0.4795 0.4795 0.3678 0.3678 0.3495 0.3495 0.3415
0.1365 0.3105 0.2755 0.2426 0.2269 0.2037 0.1668 0.1840 0.1887 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22777705
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400057.09865377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71893774
PAW double counting = 62099.67558160 -60477.35065858
entropy T*S EENTRO = 0.00959318
eigenvalues EBANDS = -2344.44221548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37914636 eV
energy without entropy = -413.38873953 energy(sigma->0) = -413.38234408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14724
total energy-change (2. order) :-0.3873309E+00 (-0.1072490E-01)
number of electron 674.0000015 magnetization 1.4062442
augmentation part 199.9682295 magnetization 1.7514762
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.172663 electrons x Angstroem
Tr[quadrupol] -14412.010431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000872 eV
added-field ion interaction -6.218322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53168E+00 rms(broyden)= 0.53168E+00
rms(prec ) = 0.60269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
12.3974 3.1652 3.1652 2.0684 1.6094 1.6094 0.9507 0.9507 0.7457 0.7457
0.8396 0.8396 0.6804 0.5187 0.5187 0.4763 0.4763 0.3678 0.3678 0.3754
0.1365 0.2980 0.2980 0.2431 0.2431 0.2268 0.2037 0.1668 0.1840 0.1887
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43298804
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400056.98096315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32711245
PAW double counting = 62087.53977969 -60465.50381469
entropy T*S EENTRO = 0.00527207
eigenvalues EBANDS = -2341.46734359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76647727 eV
energy without entropy = -413.77174934 energy(sigma->0) = -413.76823463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12218
total energy-change (2. order) : 0.1153896E-02 (-0.2610337E-02)
number of electron 674.0000015 magnetization 3.8170760
augmentation part 199.9772540 magnetization 4.0165947
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.173797 electrons x Angstroem
Tr[quadrupol] -14411.654777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction -6.259152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44767E+00 rms(broyden)= 0.44767E+00
rms(prec ) = 0.51541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
13.3608 3.2123 3.2123 1.8422 1.8422 1.7811 1.2479 1.2479 0.7449 0.7449
0.8941 0.8941 0.5814 0.5814 0.6156 0.6156 0.3678 0.3678 0.4657 0.3797
0.1365 0.3134 0.2973 0.2642 0.2429 0.2270 0.2037 0.1668 0.2011 0.1840
0.1884 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39214649
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400047.79520834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25964911
PAW double counting = 62131.44301492 -60509.75650397
entropy T*S EENTRO = 0.00645906
eigenvalues EBANDS = -2350.19537256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76532338 eV
energy without entropy = -413.77178243 energy(sigma->0) = -413.76747640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14551
total energy-change (2. order) :-0.9844352E+00 (-0.8203308E-02)
number of electron 674.0000015 magnetization 2.6265793
augmentation part 199.9845725 magnetization 2.3262002
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.178100 electrons x Angstroem
Tr[quadrupol] -14410.848004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction -5.351375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31353E+00 rms(broyden)= 0.31353E+00
rms(prec ) = 0.35649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
16.4763 3.1521 3.1521 2.1707 2.1707 1.3191 1.3191 1.3099 0.9783 0.9783
0.7447 0.7447 0.5789 0.5789 0.6004 0.6004 0.5258 0.3678 0.3678 0.3799
0.3799 0.1365 0.2982 0.2982 0.2497 0.2455 0.2269 0.2037 0.1840 0.1889
0.1866 0.1668 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29987860
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400027.07144122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08935201
PAW double counting = 62217.76705093 -60596.75546554
entropy T*S EENTRO = 0.00688506
eigenvalues EBANDS = -2370.96651038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74975862 eV
energy without entropy = -414.75664368 energy(sigma->0) = -414.75205364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13732
total energy-change (2. order) :-0.7108166E+00 (-0.5693518E-02)
number of electron 674.0000015 magnetization 1.0203674
augmentation part 200.0296548 magnetization 0.9188481
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.205576 electrons x Angstroem
Tr[quadrupol] -14410.843752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001236 eV
added-field ion interaction -5.563599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24724E+00 rms(broyden)= 0.24724E+00
rms(prec ) = 0.28022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
19.0091 3.0042 3.0042 2.2447 2.2447 1.3803 1.3803 1.2687 0.9884 0.9884
0.7443 0.7443 0.6622 0.6622 0.5999 0.5999 0.6058 0.3678 0.3678 0.4295
0.3898 0.1365 0.3241 0.2968 0.2841 0.2420 0.2420 0.2269 0.2037 0.1840
0.1888 0.1867 0.1668 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.08734689
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400012.14122920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17069057
PAW double counting = 62238.57344981 -60617.97827303
entropy T*S EENTRO = 0.00493207
eigenvalues EBANDS = -2385.05798422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46057519 eV
energy without entropy = -415.46550726 energy(sigma->0) = -415.46221921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12229
total energy-change (2. order) :-0.1758924E+00 (-0.2402894E-02)
number of electron 674.0000015 magnetization 0.8500317
augmentation part 200.0610144 magnetization 1.0361153
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.182610 electrons x Angstroem
Tr[quadrupol] -14410.604306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction -10.390408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22243E+00 rms(broyden)= 0.22243E+00
rms(prec ) = 0.26398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
20.2364 2.9270 2.9270 2.2540 2.2540 1.4445 1.4445 1.3714 1.0670 1.0670
0.7445 0.7445 0.7318 0.7318 0.5712 0.5712 0.6097 0.3678 0.3678 0.4156
0.4156 0.3850 0.1365 0.3193 0.2960 0.2754 0.2269 0.2397 0.2397 0.2037
0.1840 0.1887 0.1867 0.1668 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.26079798
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -400000.03600783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85877435
PAW double counting = 62219.84939432 -60599.29762351
entropy T*S EENTRO = 0.00620255
eigenvalues EBANDS = -2392.15849732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63646754 eV
energy without entropy = -415.64267009 energy(sigma->0) = -415.63853506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.3102396E+00 (-0.1110493E-02)
number of electron 674.0000015 magnetization 1.0755185
augmentation part 200.0732997 magnetization 1.2481120
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.144649 electrons x Angstroem
Tr[quadrupol] -14410.200691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000612 eV
added-field ion interaction -5.641020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19532E+00 rms(broyden)= 0.19532E+00
rms(prec ) = 0.23797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
20.8995 2.8859 2.8859 2.2860 2.2860 1.5833 1.4729 1.4729 1.0816 1.0816
0.7449 0.7449 0.7793 0.7793 0.5907 0.5907 0.5395 0.5395 0.5171 0.3678
0.3678 0.3807 0.3507 0.1365 0.2952 0.2952 0.2526 0.2429 0.2268 0.2302
0.2037 0.1840 0.1887 0.1867 0.1668 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01054940
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399984.27903427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45826003
PAW double counting = 62216.38329907 -60595.82429139
entropy T*S EENTRO = 0.00510290
eigenvalues EBANDS = -2412.58108478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94670714 eV
energy without entropy = -415.95181003 energy(sigma->0) = -415.94840810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.2702091E+00 (-0.8861779E-03)
number of electron 674.0000015 magnetization 1.0723482
augmentation part 200.0800285 magnetization 1.1736852
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.100783 electrons x Angstroem
Tr[quadrupol] -14409.543468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -3.028221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17894E+00 rms(broyden)= 0.17894E+00
rms(prec ) = 0.21907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
21.2677 2.8639 2.8639 2.3169 2.3169 1.8304 1.4666 1.4666 1.0595 1.0595
0.7451 0.7451 0.8259 0.8259 0.6147 0.6147 0.5774 0.5774 0.5144 0.3678
0.3678 0.3735 0.3735 0.1365 0.2991 0.2991 0.2675 0.2394 0.2394 0.2269
0.2037 0.1840 0.1885 0.1868 0.1930 0.1668 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62366376
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399966.35913995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11041714
PAW double counting = 62223.14858193 -60602.60187905
entropy T*S EENTRO = 0.00408225
eigenvalues EBANDS = -2433.02313420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21691622 eV
energy without entropy = -416.22099847 energy(sigma->0) = -416.21827697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.1339615E+00 (-0.7993532E-03)
number of electron 674.0000015 magnetization 0.8340047
augmentation part 200.0888514 magnetization 0.9153451
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.053596 electrons x Angstroem
Tr[quadrupol] -14408.795985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -2.889692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15404E+00 rms(broyden)= 0.15404E+00
rms(prec ) = 0.19063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
21.6140 2.8534 2.8534 2.3746 2.3746 2.2434 1.4490 1.4490 1.0084 1.0084
0.9595 0.9595 0.7448 0.7448 0.6120 0.6120 0.6189 0.6189 0.5470 0.3678
0.3678 0.4157 0.3834 0.3366 0.1365 0.2956 0.2956 0.2637 0.2269 0.2382
0.2382 0.2037 0.1840 0.1887 0.1867 0.1668 0.1711 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76240599
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399946.78276711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89323416
PAW double counting = 62226.97745185 -60606.42520667
entropy T*S EENTRO = 0.00318233
eigenvalues EBANDS = -2452.65967023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35087776 eV
energy without entropy = -416.35406009 energy(sigma->0) = -416.35193854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11728
total energy-change (2. order) :-0.9726957E-01 (-0.1132841E-02)
number of electron 674.0000015 magnetization 0.9687922
augmentation part 200.1101073 magnetization 1.0728725
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.007883 electrons x Angstroem
Tr[quadrupol] -14407.795537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.472060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12544E+00 rms(broyden)= 0.12544E+00
rms(prec ) = 0.15251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
21.7617 2.8614 2.8614 2.8743 2.2649 2.2649 1.4773 1.4773 1.0141 1.0141
1.0568 1.0568 0.7445 0.7445 0.6089 0.6089 0.6382 0.6382 0.5798 0.3678
0.3678 0.4479 0.3925 0.3925 0.3328 0.1365 0.2944 0.2944 0.2570 0.2416
0.2269 0.2336 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12423976
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399916.58678138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66870693
PAW double counting = 62230.87501948 -60610.32529407
entropy T*S EENTRO = 0.00294012
eigenvalues EBANDS = -2486.08747009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44814733 eV
energy without entropy = -416.45108745 energy(sigma->0) = -416.44912737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.1003869E+00 (-0.1123947E-02)
number of electron 674.0000015 magnetization 1.2739227
augmentation part 200.1396097 magnetization 1.3103240
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.077181 electrons x Angstroem
Tr[quadrupol] -14406.466748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 4.391547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79781E-01 rms(broyden)= 0.79778E-01
rms(prec ) = 0.90307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
21.7482 3.3989 2.8641 2.8641 2.1907 2.1907 1.5128 1.5128 1.1745 1.1745
1.0214 1.0214 0.7446 0.7446 0.6577 0.6577 0.6211 0.6211 0.5844 0.5844
0.4837 0.3678 0.3678 0.3886 0.3510 0.1365 0.3044 0.2935 0.2935 0.2576
0.2416 0.2269 0.2332 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04355474
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399880.95142179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44033478
PAW double counting = 62240.69455722 -60620.19050925
entropy T*S EENTRO = 0.00263763
eigenvalues EBANDS = -2525.46817944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54853420 eV
energy without entropy = -416.55117183 energy(sigma->0) = -416.54941341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.1545903E+00 (-0.8620340E-03)
number of electron 674.0000015 magnetization 1.5209753
augmentation part 200.1622825 magnetization 1.4432056
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.152356 electrons x Angstroem
Tr[quadrupol] -14405.202166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction 8.668998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55905E-01 rms(broyden)= 0.55902E-01
rms(prec ) = 0.58316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
21.6954 3.9002 2.8625 2.8625 2.1872 2.1872 1.5006 1.5006 1.5283 1.0255
1.0255 1.0333 0.7447 0.7447 0.7222 0.7222 0.6143 0.6143 0.6366 0.6366
0.4854 0.3678 0.3678 0.3979 0.3499 0.3499 0.1365 0.2993 0.2993 0.2819
0.2544 0.2422 0.2269 0.2333 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.32050123
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399849.07155650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19910114
PAW double counting = 62252.30331775 -60631.84801682
entropy T*S EENTRO = 0.00236081
eigenvalues EBANDS = -2561.48932398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70312447 eV
energy without entropy = -416.70548528 energy(sigma->0) = -416.70391140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.7304080E-01 (-0.8102617E-03)
number of electron 674.0000015 magnetization 1.4281566
augmentation part 200.1793345 magnetization 1.2408387
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.231755 electrons x Angstroem
Tr[quadrupol] -14403.853573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001571 eV
added-field ion interaction 11.803799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53436E-01 rms(broyden)= 0.53434E-01
rms(prec ) = 0.54564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
21.7278 4.2161 2.8623 2.8623 2.3395 2.1725 1.5455 1.4815 1.4815 1.0325
1.0325 0.9920 0.7447 0.7447 0.8870 0.8870 0.6096 0.6096 0.6271 0.6271
0.5005 0.5005 0.3678 0.3678 0.3769 0.3769 0.1365 0.3292 0.2937 0.2937
0.2692 0.2527 0.2421 0.2269 0.2330 0.2037 0.1840 0.1887 0.1867 0.1698
0.1668 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.45440919
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399817.85259143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05561003
PAW double counting = 62262.57477036 -60642.16154031
entropy T*S EENTRO = 0.00261132
eigenvalues EBANDS = -2595.72992635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77616527 eV
energy without entropy = -416.77877659 energy(sigma->0) = -416.77703571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11043
total energy-change (2. order) :-0.3295413E-01 (-0.4593795E-03)
number of electron 674.0000015 magnetization 0.9727844
augmentation part 200.1936053 magnetization 0.7613807
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.283868 electrons x Angstroem
Tr[quadrupol] -14402.837320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002357 eV
added-field ion interaction 12.764162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51802E-01 rms(broyden)= 0.51800E-01
rms(prec ) = 0.54277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
21.7066 5.4705 2.8642 2.8642 2.3945 2.3945 1.5348 1.5348 1.3251 1.3251
1.2987 0.9915 0.9915 0.7446 0.7446 0.8977 0.6475 0.6475 0.6134 0.6134
0.6071 0.5204 0.3678 0.3678 0.4321 0.3868 0.3493 0.1365 0.3037 0.2984
0.2984 0.2621 0.2462 0.2418 0.2269 0.2334 0.2037 0.1840 0.1887 0.1867
0.1698 0.1668 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41398616
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399795.73046346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97924349
PAW double counting = 62265.21796091 -60644.83624306
entropy T*S EENTRO = 0.00252794
eigenvalues EBANDS = -2618.73662330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80911940 eV
energy without entropy = -416.81164734 energy(sigma->0) = -416.80996205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.7469674E-01 (-0.1032244E-02)
number of electron 674.0000015 magnetization 0.6251237
augmentation part 200.2088040 magnetization 0.4529804
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.351744 electrons x Angstroem
Tr[quadrupol] -14401.329691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003620 eV
added-field ion interaction 13.717259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51467E-01 rms(broyden)= 0.51465E-01
rms(prec ) = 0.56586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
21.6977 7.6066 2.8634 2.8634 2.6830 2.6830 2.0523 1.4201 1.4201 1.2080
1.2080 0.9993 0.9993 0.7447 0.7447 0.8065 0.8065 0.6524 0.6524 0.6110
0.6110 0.5841 0.4916 0.3678 0.3678 0.3834 0.3834 0.1365 0.3436 0.3007
0.2947 0.2947 0.2593 0.2442 0.2417 0.2269 0.2333 0.2037 0.1840 0.1887
0.1867 0.1698 0.1668 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.36582129
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399763.76485462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84487553
PAW double counting = 62267.84572392 -60647.52765769
entropy T*S EENTRO = 0.00240337
eigenvalues EBANDS = -2651.53061985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88381614 eV
energy without entropy = -416.88621951 energy(sigma->0) = -416.88461727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.1179284E+00 (-0.6924761E-03)
number of electron 674.0000015 magnetization -0.1802009
augmentation part 200.2082123 magnetization -0.2933532
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.370884 electrons x Angstroem
Tr[quadrupol] -14400.687972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004024 eV
added-field ion interaction 14.463665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49823E-01 rms(broyden)= 0.49822E-01
rms(prec ) = 0.55269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
22.5468 5.3878 2.6782 2.6782 2.6536 2.6536 1.4690 1.4690 1.0454 1.0454
1.0101 1.0101 0.7142 0.7142 0.6295 0.6295 0.5989 0.5989 0.4291 0.4291
0.4450 0.3688 0.3688 0.3406 0.3252 0.2929 0.2929 0.2926 0.1500 0.2589
0.2192 0.2337 0.2416 0.2436 0.1662 0.1662 0.1699 0.1888 0.1856 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.11182270
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399750.31512664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70341165
PAW double counting = 62273.75330914 -60653.51029013
entropy T*S EENTRO = 0.00216585
eigenvalues EBANDS = -2665.62752905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00174457 eV
energy without entropy = -417.00391041 energy(sigma->0) = -417.00246651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12064
total energy-change (2. order) :-0.9361376E-03 (-0.8522262E-03)
number of electron 674.0000015 magnetization -0.0235199
augmentation part 200.1878773 magnetization 0.0746851
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.289023 electrons x Angstroem
Tr[quadrupol] -14401.830828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002444 eV
added-field ion interaction 11.271280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37118E-01 rms(broyden)= 0.37115E-01
rms(prec ) = 0.39980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
22.3042 6.2303 2.6707 2.6707 2.7802 2.5262 1.5818 1.5818 1.0438 1.0438
1.0845 1.0845 0.7273 0.6925 0.6925 0.6477 0.6477 0.6278 0.4309 0.4309
0.4784 0.3813 0.3813 0.3473 0.3242 0.2974 0.2974 0.2924 0.1641 0.1641
0.1660 0.1701 0.1894 0.1861 0.1864 0.2163 0.2636 0.2337 0.2467 0.2401
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.92101815
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399777.19465759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75575931
PAW double counting = 62263.87113399 -60643.61415826
entropy T*S EENTRO = 0.00217143
eigenvalues EBANDS = -2635.62443965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00268070 eV
energy without entropy = -417.00485213 energy(sigma->0) = -417.00340451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.6080092E-01 (-0.2503290E-03)
number of electron 674.0000015 magnetization 0.0316377
augmentation part 200.1827598 magnetization 0.0930900
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.295505 electrons x Angstroem
Tr[quadrupol] -14401.565877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002555 eV
added-field ion interaction 11.524079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26510E-01 rms(broyden)= 0.26510E-01
rms(prec ) = 0.30395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
22.1667 7.2839 2.6702 2.6702 2.8910 2.3693 1.5943 1.5943 1.2059 1.2059
1.0450 1.0450 0.7564 0.6596 0.6596 0.6829 0.6829 0.6384 0.4469 0.4469
0.4998 0.4998 0.4027 0.3644 0.3454 0.3247 0.1535 0.2982 0.2982 0.2774
0.2774 0.1660 0.1660 0.1700 0.2187 0.1888 0.1866 0.1866 0.2565 0.2336
0.2436 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.17370676
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399773.20582023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71092524
PAW double counting = 62267.41192687 -60647.13916851
entropy T*S EENTRO = 0.00217868
eigenvalues EBANDS = -2639.89772236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06348162 eV
energy without entropy = -417.06566030 energy(sigma->0) = -417.06420785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.5271496E-01 (-0.1602103E-03)
number of electron 674.0000015 magnetization -0.0945617
augmentation part 200.1771158 magnetization -0.0536144
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.293962 electrons x Angstroem
Tr[quadrupol] -14401.426160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002528 eV
added-field ion interaction 11.463887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21276E-01 rms(broyden)= 0.21276E-01
rms(prec ) = 0.24558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
22.2394 8.1687 2.6690 2.6690 2.9127 2.0097 2.0097 1.2935 1.2935 1.2900
1.0484 1.0484 0.8128 0.8128 0.7034 0.7034 0.6252 0.6252 0.6496 0.4643
0.4643 0.4932 0.4049 0.3614 0.3614 0.3352 0.3352 0.1511 0.2964 0.2964
0.2914 0.1662 0.1662 0.1700 0.2607 0.2184 0.2493 0.2335 0.2404 0.2440
0.1888 0.1863 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.11354042
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399771.33125002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66999676
PAW double counting = 62268.66832678 -60648.37097092
entropy T*S EENTRO = 0.00212567
eigenvalues EBANDS = -2641.74845718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11619659 eV
energy without entropy = -417.11832226 energy(sigma->0) = -417.11690514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.3510494E-01 (-0.7101109E-04)
number of electron 674.0000015 magnetization -0.1140403
augmentation part 200.1754290 magnetization -0.0602256
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.285768 electrons x Angstroem
Tr[quadrupol] -14401.404448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002389 eV
added-field ion interaction 11.144339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18385E-01 rms(broyden)= 0.18384E-01
rms(prec ) = 0.20144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
22.1772 9.0534 2.6291 2.6291 2.9086 2.1195 2.1195 1.3990 1.3990 1.0433
1.0433 1.0651 1.0651 0.9111 0.7065 0.7065 0.6979 0.5757 0.5757 0.4993
0.4993 0.5087 0.4652 0.3926 0.3832 0.3495 0.3318 0.1529 0.3048 0.3048
0.1662 0.1662 0.1699 0.2928 0.2740 0.1889 0.1863 0.1868 0.2186 0.2613
0.2526 0.2336 0.2436 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.79413200
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399770.80840366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63315122
PAW double counting = 62266.17942097 -60645.85376660
entropy T*S EENTRO = 0.00217845
eigenvalues EBANDS = -2641.97850582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15130153 eV
energy without entropy = -417.15347997 energy(sigma->0) = -417.15202767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.3119982E-01 (-0.6130730E-04)
number of electron 674.0000015 magnetization -0.0155372
augmentation part 200.1750640 magnetization 0.0328206
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.275064 electrons x Angstroem
Tr[quadrupol] -14401.400084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002213 eV
added-field ion interaction 10.726919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14872E-01 rms(broyden)= 0.14871E-01
rms(prec ) = 0.15552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
18.8923 8.2263 2.6673 2.6673 2.5811 2.1486 1.8937 1.1882 0.8542 0.8542
0.9651 0.9651 0.7885 0.7885 0.5749 0.5749 0.5811 0.5811 0.5537 0.3435
0.3435 0.4016 0.3781 0.3781 0.3423 0.1696 0.1664 0.1667 0.2047 0.1865
0.1884 0.2998 0.2998 0.2942 0.2825 0.2320 0.2571 0.2534 0.2416 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37688730
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399770.90639649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60187439
PAW double counting = 62264.14156898 -60643.79279520
entropy T*S EENTRO = 0.00227598
eigenvalues EBANDS = -2641.48640822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18250135 eV
energy without entropy = -417.18477733 energy(sigma->0) = -417.18326001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) :-0.4002320E-01 (-0.8968364E-04)
number of electron 674.0000015 magnetization 0.0458818
augmentation part 200.1741697 magnetization 0.0666301
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.260208 electrons x Angstroem
Tr[quadrupol] -14401.400956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001981 eV
added-field ion interaction 10.147544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87320E-02 rms(broyden)= 0.87309E-02
rms(prec ) = 0.10687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
18.7116 8.6765 2.6978 2.6978 2.5801 2.0530 1.9929 1.4258 0.9872 0.9872
0.8496 0.8496 0.8715 0.7485 0.6192 0.6192 0.6492 0.5781 0.5781 0.5418
0.3253 0.3253 0.3890 0.3890 0.3587 0.3366 0.1696 0.1664 0.1667 0.1866
0.1884 0.2055 0.2977 0.2977 0.2879 0.2720 0.2308 0.2547 0.2547 0.2421
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.79774492
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399771.96938382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57092468
PAW double counting = 62262.97532619 -60642.60835149
entropy T*S EENTRO = 0.00242120
eigenvalues EBANDS = -2639.87169815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22252455 eV
energy without entropy = -417.22494575 energy(sigma->0) = -417.22333162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.2387667E-01 (-0.2365291E-04)
number of electron 674.0000015 magnetization 0.0243054
augmentation part 200.1722893 magnetization 0.0258178
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.254816 electrons x Angstroem
Tr[quadrupol] -14401.412547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction 9.937260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59454E-02 rms(broyden)= 0.59451E-02
rms(prec ) = 0.72165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
18.6701 8.9169 2.7006 2.7006 2.5822 2.1511 1.9790 1.4194 1.1848 0.8374
0.8374 0.8977 0.8977 0.8102 0.7571 0.6233 0.6233 0.5835 0.5835 0.5412
0.4258 0.3366 0.3366 0.3806 0.3806 0.3611 0.1696 0.1664 0.1667 0.1866
0.1887 0.2058 0.3317 0.2958 0.2958 0.2871 0.2697 0.2315 0.2544 0.2544
0.2415 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.58754264
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399772.87566043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55288713
PAW double counting = 62262.49458451 -60642.12117117
entropy T*S EENTRO = 0.00240249
eigenvalues EBANDS = -2638.76747831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24640122 eV
energy without entropy = -417.24880371 energy(sigma->0) = -417.24720205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) :-0.2186576E-01 (-0.1233186E-04)
number of electron 674.0000015 magnetization -0.0162268
augmentation part 200.1713823 magnetization -0.0135492
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.246345 electrons x Angstroem
Tr[quadrupol] -14401.473955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction 9.606947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50720E-02 rms(broyden)= 0.50717E-02
rms(prec ) = 0.61652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
18.5701 9.5265 2.7017 2.7017 2.5920 2.3519 1.9741 1.7871 1.4092 0.8230
0.8230 0.9043 0.9043 0.9513 0.6402 0.6402 0.7466 0.5854 0.5854 0.5820
0.5201 0.3267 0.3267 0.3923 0.3839 0.3710 0.3506 0.1696 0.1664 0.1667
0.1865 0.1887 0.2058 0.3075 0.2963 0.2963 0.2845 0.2316 0.2687 0.2414
0.2437 0.2568 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.25735341
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399774.48868566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53488682
PAW double counting = 62260.94355809 -60640.56551383
entropy T*S EENTRO = 0.00236256
eigenvalues EBANDS = -2636.83272028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26826698 eV
energy without entropy = -417.27062954 energy(sigma->0) = -417.26905450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.2240892E-01 (-0.1586548E-04)
number of electron 674.0000015 magnetization -0.0130440
augmentation part 200.1719857 magnetization -0.0040797
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.234615 electrons x Angstroem
Tr[quadrupol] -14401.563114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction 9.149466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45816E-02 rms(broyden)= 0.45813E-02
rms(prec ) = 0.52369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
18.4830 10.1735 2.6963 2.6963 2.6333 2.6333 2.2502 1.8706 1.1992 1.1992
0.8268 0.8268 0.9091 0.9091 0.7442 0.6321 0.6321 0.6220 0.5960 0.5960
0.5214 0.4636 0.3927 0.3927 0.3092 0.3092 0.3636 0.3383 0.1696 0.1664
0.1667 0.1867 0.1886 0.2060 0.2979 0.2979 0.2851 0.2851 0.2315 0.2664
0.2415 0.2430 0.2482 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80003811
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399776.50865492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51505467
PAW double counting = 62259.04058679 -60638.66063555
entropy T*S EENTRO = 0.00235727
eigenvalues EBANDS = -2634.35991419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29067590 eV
energy without entropy = -417.29303317 energy(sigma->0) = -417.29146165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9001
total energy-change (2. order) :-0.6631787E-02 (-0.7633855E-05)
number of electron 674.0000015 magnetization 0.0088970
augmentation part 200.1723140 magnetization 0.0154418
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.227894 electrons x Angstroem
Tr[quadrupol] -14401.617169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001519 eV
added-field ion interaction 8.887386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26979E-02 rms(broyden)= 0.26976E-02
rms(prec ) = 0.29438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
11.5682 11.1653 2.8577 2.6393 1.5632 1.5632 1.8476 1.5833 1.5833 0.9092
0.9092 0.8645 0.7731 0.7300 0.7300 0.5395 0.5395 0.5407 0.5407 0.4294
0.4053 0.3192 0.3192 0.3740 0.3461 0.1876 0.1868 0.1698 0.1669 0.1663
0.3147 0.2918 0.2918 0.2678 0.2308 0.2497 0.2497 0.2434 0.2496 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.53804901
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399777.75909473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50971106
PAW double counting = 62258.47213202 -60638.09203428
entropy T*S EENTRO = 0.00239164
eigenvalues EBANDS = -2632.84895432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29730768 eV
energy without entropy = -417.29969932 energy(sigma->0) = -417.29810490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8034
total energy-change (2. order) :-0.1797448E-02 (-0.4057689E-05)
number of electron 674.0000015 magnetization -0.0061145
augmentation part 200.1722615 magnetization -0.0062577
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.225015 electrons x Angstroem
Tr[quadrupol] -14401.611544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction 8.103732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20536E-02 rms(broyden)= 0.20533E-02
rms(prec ) = 0.22876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
11.5861 11.5861 3.2113 2.5322 2.0377 1.5558 1.5558 1.5442 1.5442 1.0993
0.9198 0.9198 0.7640 0.7230 0.7230 0.5322 0.5322 0.5645 0.5301 0.4161
0.4161 0.3552 0.3552 0.3703 0.3564 0.3366 0.1700 0.1669 0.1663 0.1871
0.1871 0.3162 0.2870 0.2751 0.2465 0.2465 0.2643 0.2309 0.2483 0.2433
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75443268
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399778.50294113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50981081
PAW double counting = 62258.83589115 -60638.45542787
entropy T*S EENTRO = 0.00239460
eigenvalues EBANDS = -2631.32375729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29910513 eV
energy without entropy = -417.30149973 energy(sigma->0) = -417.29990333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7006
total energy-change (2. order) :-0.1017811E-02 (-0.1649815E-05)
number of electron 674.0000015 magnetization 0.0098988
augmentation part 200.1723015 magnetization 0.0126328
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.221807 electrons x Angstroem
Tr[quadrupol] -14401.944106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction 13.944298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14443E-02 rms(broyden)= 0.14440E-02
rms(prec ) = 0.15683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
11.8223 11.8223 3.3125 2.5822 2.0248 2.0248 1.5517 1.5517 1.7199 1.2484
0.9069 0.9069 0.7377 0.7377 0.7406 0.7406 0.5526 0.5526 0.5280 0.5280
0.4335 0.4018 0.3318 0.3318 0.3754 0.3477 0.1696 0.1670 0.1663 0.1865
0.1878 0.3150 0.2913 0.2913 0.2281 0.2709 0.2444 0.2444 0.2551 0.2529
0.2433 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.59504073
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399779.18057610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50963952
PAW double counting = 62258.84027009 -60638.46110965
entropy T*S EENTRO = 0.00237851
eigenvalues EBANDS = -2636.48625796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30012294 eV
energy without entropy = -417.30250145 energy(sigma->0) = -417.30091578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7230
total energy-change (2. order) :-0.7471779E-03 (-0.2008369E-05)
number of electron 674.0000015 magnetization 0.0020220
augmentation part 200.1719142 magnetization 0.0011399
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.219075 electrons x Angstroem
Tr[quadrupol] -14402.034380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction 15.079827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10691E-02 rms(broyden)= 0.10688E-02
rms(prec ) = 0.13184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
12.5003 11.6394 3.5983 2.6141 2.0921 2.0921 1.5430 1.5430 1.7274 1.2292
0.9087 0.9087 0.8565 0.8565 0.7287 0.7287 0.5994 0.5120 0.5120 0.5224
0.4637 0.4637 0.3840 0.3840 0.3474 0.3474 0.3427 0.1696 0.1670 0.1662
0.1874 0.1865 0.3149 0.2853 0.2853 0.2686 0.2276 0.2535 0.2535 0.2443
0.2443 0.2433 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.73060516
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399779.89495819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51116594
PAW double counting = 62259.43817922 -60639.05902640
entropy T*S EENTRO = 0.00238322
eigenvalues EBANDS = -2636.90971099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30087012 eV
energy without entropy = -417.30325334 energy(sigma->0) = -417.30166453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6166
total energy-change (2. order) :-0.4565414E-03 (-0.5832975E-06)
number of electron 674.0000015 magnetization 0.0012170
augmentation part 200.1719309 magnetization 0.0017868
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.217545 electrons x Angstroem
Tr[quadrupol] -14402.050252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001385 eV
added-field ion interaction 14.974502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69303E-03 rms(broyden)= 0.69262E-03
rms(prec ) = 0.90683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
12.7367 11.5037 3.8753 2.5444 2.1983 2.1983 1.5583 1.5583 1.6846 1.2071
1.2071 0.9059 0.9059 0.7986 0.7340 0.7340 0.6777 0.5365 0.5365 0.5413
0.5413 0.4131 0.4131 0.3533 0.3533 0.3699 0.3516 0.1696 0.1671 0.1662
0.1873 0.1864 0.3276 0.3169 0.2830 0.2830 0.2271 0.2672 0.2556 0.2556
0.2414 0.2414 0.2437 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.62529936
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399780.29426500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51146219
PAW double counting = 62259.46706273 -60639.08796732
entropy T*S EENTRO = 0.00238253
eigenvalues EBANDS = -2636.40579307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30132666 eV
energy without entropy = -417.30370919 energy(sigma->0) = -417.30212084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4727
total energy-change (2. order) :-0.2741273E-03 (-0.3367695E-06)
number of electron 674.0000015 magnetization 0.0032474
augmentation part 200.1718038 magnetization 0.0037757
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216664 electrons x Angstroem
Tr[quadrupol] -14402.031882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction 14.267401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35944E-03 rms(broyden)= 0.35869E-03
rms(prec ) = 0.42243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
10.7018 7.9901 3.5388 2.1996 2.1996 1.9447 1.6010 1.1514 1.1514 1.0678
1.0678 0.8857 0.8857 0.7353 0.7353 0.7365 0.6278 0.4932 0.4932 0.4492
0.4492 0.3900 0.3900 0.3478 0.3478 0.1505 0.1667 0.1691 0.1691 0.1844
0.3151 0.3050 0.2264 0.2820 0.2701 0.2673 0.2526 0.2409 0.2451 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.91820971
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399780.68172525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51222223
PAW double counting = 62259.50047833 -60639.12077318
entropy T*S EENTRO = 0.00238793
eigenvalues EBANDS = -2635.31289248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30160079 eV
energy without entropy = -417.30398872 energy(sigma->0) = -417.30239677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4806
total energy-change (2. order) :-0.1783278E-03 (-0.2842841E-06)
number of electron 674.0000015 magnetization 0.0061828
augmentation part 200.1717075 magnetization 0.0059822
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.215785 electrons x Angstroem
Tr[quadrupol] -14402.011715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 13.565698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37934E-03 rms(broyden)= 0.37866E-03
rms(prec ) = 0.42851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
10.8703 7.9342 3.5416 2.2827 2.2827 1.9263 1.5046 1.5027 1.1309 1.1309
1.0329 0.8902 0.8902 0.8134 0.7084 0.6665 0.6665 0.5087 0.5087 0.4314
0.4314 0.4136 0.3866 0.3565 0.3565 0.1498 0.1667 0.1692 0.1692 0.1850
0.3433 0.3149 0.3059 0.2236 0.2784 0.2697 0.2669 0.2508 0.2461 0.2407
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21651819
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.05098260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51310469
PAW double counting = 62259.56370494 -60639.18398153
entropy T*S EENTRO = 0.00238242
eigenvalues EBANDS = -2634.24301714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30177912 eV
energy without entropy = -417.30416154 energy(sigma->0) = -417.30257326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.1264267E-03 (-0.1408525E-06)
number of electron 674.0000015 magnetization -0.0028910
augmentation part 200.1716834 magnetization -0.0039052
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.215704 electrons x Angstroem
Tr[quadrupol] -14402.011666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 13.560615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47586E-03 rms(broyden)= 0.47532E-03
rms(prec ) = 0.56712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
10.9350 8.0195 3.6366 2.3016 2.3016 1.9453 1.7221 1.6352 1.1878 1.1878
0.9220 0.9220 0.9040 0.9040 0.7125 0.7125 0.6936 0.6033 0.4610 0.4610
0.4881 0.4881 0.1248 0.3834 0.3834 0.1662 0.1694 0.1699 0.3469 0.3457
0.1849 0.2053 0.3125 0.3096 0.2825 0.2756 0.2687 0.2347 0.2589 0.2553
0.2417 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21143560
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.08477097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51312514
PAW double counting = 62259.59639942 -60639.21653969
entropy T*S EENTRO = 0.00239051
eigenvalues EBANDS = -2634.20443746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30190554 eV
energy without entropy = -417.30429605 energy(sigma->0) = -417.30270238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3494
total energy-change (2. order) :-0.1213701E-03 (-0.6919311E-07)
number of electron 674.0000015 magnetization -0.0071004
augmentation part 200.1717920 magnetization -0.0060394
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.215372 electrons x Angstroem
Tr[quadrupol] -14402.048535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction 14.182355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44347E-03 rms(broyden)= 0.44289E-03
rms(prec ) = 0.58727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
10.8899 8.0780 4.0856 2.3857 2.3857 1.9056 1.9056 1.6504 1.1884 1.1884
0.9085 0.9085 0.9577 0.9577 0.7345 0.7345 0.6723 0.6723 0.4598 0.4598
0.4865 0.4865 0.1151 0.4004 0.3832 0.3832 0.3510 0.1663 0.1689 0.1689
0.1841 0.1947 0.3388 0.3055 0.3154 0.2813 0.2689 0.2331 0.2627 0.2380
0.2540 0.2484 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.83318031
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.16736740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51284513
PAW double counting = 62259.47206746 -60639.09245958
entropy T*S EENTRO = 0.00238730
eigenvalues EBANDS = -2634.74317205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30202691 eV
energy without entropy = -417.30441421 energy(sigma->0) = -417.30282268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3971
total energy-change (2. order) :-0.8081007E-04 (-0.7763766E-07)
number of electron 674.0000015 magnetization -0.0049959
augmentation part 200.1718759 magnetization -0.0030946
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.215051 electrons x Angstroem
Tr[quadrupol] -14402.054451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001353 eV
added-field ion interaction 14.161176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39522E-03 rms(broyden)= 0.39457E-03
rms(prec ) = 0.42603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
10.8870 8.0843 4.1631 2.4540 2.4540 1.9462 1.9462 1.6548 1.1751 1.1751
1.0909 0.9148 0.9148 0.9889 0.7711 0.7042 0.7042 0.6200 0.5033 0.5033
0.5456 0.4685 0.4685 0.1203 0.3833 0.3833 0.1663 0.1687 0.1687 0.1860
0.1860 0.3442 0.3442 0.3278 0.3030 0.3154 0.2818 0.2302 0.2361 0.2670
0.2628 0.2547 0.2463 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.81200454
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.31177813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51292973
PAW double counting = 62259.41269310 -60639.03335471
entropy T*S EENTRO = 0.00239115
eigenvalues EBANDS = -2634.57748531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30210772 eV
energy without entropy = -417.30449888 energy(sigma->0) = -417.30290477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2707
total energy-change (2. order) :-0.2393636E-04 (-0.2093730E-07)
number of electron 674.0000015 magnetization -0.0009846
augmentation part 200.1718617 magnetization 0.0003251
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.214951 electrons x Angstroem
Tr[quadrupol] -14402.056827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001352 eV
added-field ion interaction 14.154627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25342E-03 rms(broyden)= 0.25242E-03
rms(prec ) = 0.26239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
10.5571 5.7208 3.7772 2.7919 2.2169 1.8363 1.7662 1.6888 1.3094 0.9184
0.9184 1.1405 0.8307 0.7691 0.7691 0.6202 0.6202 0.5298 0.5298 0.0991
0.4443 0.4035 0.4035 0.3932 0.1661 0.1702 0.1702 0.1942 0.3484 0.3484
0.3129 0.3129 0.2944 0.2236 0.2346 0.2552 0.2446 0.2459 0.2691 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.80545727
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.38617140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51308961
PAW double counting = 62259.42917106 -60639.04995300
entropy T*S EENTRO = 0.00238813
eigenvalues EBANDS = -2634.49660524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30213166 eV
energy without entropy = -417.30451980 energy(sigma->0) = -417.30292771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2876
total energy-change (2. order) :-0.1837240E-04 (-0.3514769E-07)
number of electron 674.0000015 magnetization -0.0008347
augmentation part 200.1718142 magnetization -0.0004261
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.214799 electrons x Angstroem
Tr[quadrupol] -14402.059454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction 14.144612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11397E-03 rms(broyden)= 0.11174E-03
rms(prec ) = 0.12805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
10.6059 6.1014 3.7664 2.8616 2.2044 1.8753 1.8753 1.6810 1.3447 0.9195
0.9195 1.1227 0.7896 0.7618 0.7618 0.6878 0.6878 0.5284 0.5284 0.5123
0.5123 0.0920 0.4042 0.4042 0.4070 0.3446 0.3446 0.1659 0.1718 0.1692
0.1942 0.3150 0.3080 0.2198 0.2345 0.2781 0.2666 0.2666 0.2548 0.2446
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.79544386
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.47924609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51338877
PAW double counting = 62259.47069281 -60639.09160664
entropy T*S EENTRO = 0.00238918
eigenvalues EBANDS = -2634.39370384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30215003 eV
energy without entropy = -417.30453921 energy(sigma->0) = -417.30294643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.2239677E-04 (-0.1188392E-07)
number of electron 674.0000015 magnetization 0.0002920
augmentation part 200.1718079 magnetization 0.0006492
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.214708 electrons x Angstroem
Tr[quadrupol] -14402.092839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001349 eV
added-field ion interaction 14.779202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99988E-04 rms(broyden)= 0.97436E-04
rms(prec ) = 0.10831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
10.6210 7.4227 3.7301 3.0497 2.1674 2.1674 1.8605 1.6700 1.5279 1.1493
0.8942 0.8942 0.9376 0.9376 0.7701 0.7701 0.6543 0.5533 0.5533 0.5450
0.5450 0.0823 0.3997 0.3997 0.4053 0.1659 0.1699 0.1699 0.1944 0.3480
0.3480 0.3343 0.2109 0.3060 0.3148 0.2328 0.2787 0.2689 0.2613 0.2549
0.2459 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.43003504
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.50842977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51342119
PAW double counting = 62259.45203689 -60639.07292406
entropy T*S EENTRO = 0.00238964
eigenvalues EBANDS = -2634.99919327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30217243 eV
energy without entropy = -417.30456206 energy(sigma->0) = -417.30296897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.1603898E-04 (-0.2241128E-07)
number of electron 674.0000015 magnetization 0.0004578
augmentation part 200.1717922 magnetization 0.0005436
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.214664 electrons x Angstroem
Tr[quadrupol] -14402.094114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001348 eV
added-field ion interaction 14.776179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12026E-03 rms(broyden)= 0.11815E-03
rms(prec ) = 0.14515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
10.7699 8.9267 3.7358 3.1432 2.2380 2.2380 1.8738 1.6314 1.6314 1.2436
0.8950 0.8950 0.9699 0.9699 0.7761 0.7761 0.6492 0.5628 0.5628 0.5584
0.5584 0.0692 0.4042 0.4042 0.4020 0.4020 0.3454 0.3454 0.1659 0.1704
0.1704 0.1883 0.1942 0.3069 0.3148 0.2143 0.2787 0.2685 0.2613 0.2563
0.2488 0.2437 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.42701287
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.55238565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51350295
PAW double counting = 62259.44074993 -60639.06165520
entropy T*S EENTRO = 0.00238771
eigenvalues EBANDS = -2634.95229299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30218847 eV
energy without entropy = -417.30457618 energy(sigma->0) = -417.30298437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2335
total energy-change (2. order) :-0.9122588E-05 (-0.7328974E-08)
number of electron 674.0000015 magnetization 0.0004578
augmentation part 200.1717922 magnetization 0.0005436
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.214661 electrons x Angstroem
Tr[quadrupol] -14402.094263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001348 eV
added-field ion interaction 14.775963 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.42679677
Ewald energy TEWEN = 349952.92985860
-Hartree energ DENC = -399781.56164162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51350272
PAW double counting = 62259.42877645 -60639.04964011
entropy T*S EENTRO = 0.00238871
eigenvalues EBANDS = -2634.94287242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30219759 eV
energy without entropy = -417.30458630 energy(sigma->0) = -417.30299383
--------------------------------------------------------------------------------------------------------
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 -74.0182 2 -74.0168 3 -74.0190 4 -74.0145 5 -74.0133
6 -73.9971 7 -74.0150 8 -74.0130 9 -73.9983 10 -74.0135
11 -74.0152 12 -74.0144 13 -73.9978 14 -74.0125 15 -74.0128
16 -73.9972 17 -74.5226 18 -74.5153 19 -74.5233 20 -74.5071
21 -74.5208 22 -74.5081 23 -74.5166 24 -74.4867 25 -74.5217
26 -74.5244 27 -74.5089 28 -74.4935 29 -74.5365 30 -74.5310
31 -74.4892 32 -74.5320 33 -74.4906 34 -74.4818 35 -74.5034
36 -74.4935 37 -74.4909 38 -74.4965 39 -74.4971 40 -74.4908
41 -74.4914 42 -74.5007 43 -74.4978 44 -74.4965 45 -74.4948
46 -74.5005 47 -74.4969 48 -74.4885 49 -74.0367 50 -73.9669
51 -74.3049 52 -73.9746 53 -73.9695 54 -73.9893 55 -73.9639
56 -74.0045 57 -73.9681 58 -73.9694 59 -73.9850 60 -73.9988
61 -73.9985 62 -73.9826 63 -74.0056 64 -73.9979 65 -41.4967
66 -41.2716 67 -40.0366 68 -40.8029 69 -78.1532 70 -77.3356
71 -75.8220 72 -76.0098 73 -94.1882
E-fermi : -0.3283 XC(G=0): -5.1615 alpha+bet : -5.3619
Fermi energy: -0.3283089446
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1953 1.00000
2 -22.5521 1.00000
3 -21.6648 1.00000
4 -20.5015 1.00000
5 -10.3780 1.00000
6 -10.1394 1.00000
7 -9.9527 1.00000
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9 -8.6011 1.00000
10 -8.1234 1.00000
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12 -8.1165 1.00000
13 -8.1132 1.00000
14 -8.1067 1.00000
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25 -7.0362 1.00000
26 -7.0310 1.00000
27 -7.0286 1.00000
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55 -6.1177 1.00000
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206 -3.1038 1.00000
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276 -1.6051 1.00000
277 -1.6001 1.00000
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280 -1.5580 1.00000
281 -1.5547 1.00000
282 -1.5467 1.00000
283 -1.5430 1.00000
284 -1.5410 1.00000
285 -1.5385 1.00000
286 -1.5334 1.00000
287 -1.4616 1.00000
288 -1.4097 1.00000
289 -1.4093 1.00000
290 -1.3961 1.00000
291 -1.3936 1.00000
292 -1.3897 1.00000
293 -1.3876 1.00000
294 -1.3605 1.00000
295 -1.2927 1.00000
296 -1.2883 1.00000
297 -1.2762 1.00000
298 -1.1012 1.00000
299 -1.0960 1.00000
300 -1.0700 1.00000
301 -0.8996 1.00000
302 -0.8907 1.00000
303 -0.8695 1.00000
304 -0.8635 1.00000
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| |
| 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) -37.67023
E6 (eV) : -19.9034
E8 (eV) : -17.7669
% 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 385544.41670384768.32376************ -208.91181 346.18252 159.08801
Hartree395681.73059395082.53030************ -79.19723 227.42727 188.29194
E(xc) -2991.65480 -2992.40474 -3011.03464 -0.51882 0.44166 -0.18235
Local ************************799166.38828 259.73765 -565.56390 -358.29045
n-local 311.76329 310.62926 248.84297 -0.55153 0.75122 -0.96892
augment 3336.22033 3337.44470 3449.13895 1.35175 -0.90787 0.65456
Kinetic 9858.16622 9865.12426 10170.67602 27.96765 -7.95597 12.05215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64017 -39.57567 -26.56848 -0.00038 -0.01909 -0.03436
-------------------------------------------------------------------------------------
Total -62.72390 -62.75229 8.33937 -0.12272 0.35583 0.61059
in kB -32.49455 -32.50926 4.32027 -0.06358 0.18434 0.31632
external pressure = -20.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.413E+00 -.126E+00 0.287E+04 0.417E+00 0.129E+00 -.287E+04 -.116E-01 0.306E-02 -.115E+01 0.810E-04 0.114E-03 0.853E-03
-.117E+00 -.124E+00 0.287E+04 0.115E+00 0.133E+00 -.287E+04 0.883E-03 -.126E-01 -.114E+01 -.153E-03 0.222E-03 0.936E-03
-.465E+00 -.528E+00 0.287E+04 0.459E+00 0.528E+00 -.287E+04 0.107E-01 0.664E-02 -.115E+01 -.760E-03 0.333E-04 0.123E-02
-.181E+00 -.497E+00 0.287E+04 0.177E+00 0.503E+00 -.287E+04 0.112E-02 -.215E-02 -.120E+01 0.786E-04 -.536E-03 0.979E-03
-.343E+00 -.351E-01 0.287E+04 0.339E+00 0.142E-01 -.287E+04 -.644E-02 0.176E-01 -.117E+01 0.878E-03 0.954E-04 0.922E-03
-.817E+00 -.171E+00 0.287E+04 0.755E+00 0.147E+00 -.287E+04 0.401E-01 0.181E-01 -.120E+01 0.480E-03 -.132E-03 0.724E-03
-.795E+00 -.728E-01 0.287E+04 0.791E+00 0.700E-01 -.287E+04 0.246E-02 0.820E-03 -.120E+01 -.305E-03 0.345E-03 0.100E-02
0.849E-01 -.136E+00 0.287E+04 -.104E+00 0.152E+00 -.287E+04 0.926E-02 -.175E-01 -.117E+01 0.526E-03 0.338E-03 0.944E-03
0.114E+00 0.298E+00 0.287E+04 -.117E+00 -.248E+00 -.287E+04 -.277E-03 -.274E-01 -.120E+01 0.256E-03 -.779E-03 0.997E-03
0.392E+00 0.281E+00 0.287E+04 -.381E+00 -.251E+00 -.287E+04 -.166E-01 -.141E-01 -.118E+01 0.710E-03 -.526E-03 0.115E-02
0.171E+00 0.383E+00 0.287E+04 -.169E+00 -.376E+00 -.287E+04 -.134E-02 -.204E-02 -.122E+01 -.182E-03 -.198E-04 0.973E-03
0.475E+00 -.175E+00 0.287E+04 -.494E+00 0.191E+00 -.287E+04 0.200E-01 -.228E-02 -.118E+01 -.317E-04 -.623E-03 0.153E-02
0.796E-01 0.386E+00 0.287E+04 -.380E-01 -.405E+00 -.287E+04 -.241E-01 0.125E-01 -.119E+01 -.600E-03 0.143E-03 0.110E-02
0.320E+00 0.827E-01 0.287E+04 -.317E+00 -.100E+00 -.287E+04 0.751E-02 0.168E-01 -.117E+01 -.993E-03 0.470E-03 0.159E-02
0.634E+00 0.376E+00 0.287E+04 -.606E+00 -.373E+00 -.287E+04 -.198E-01 -.975E-02 -.118E+01 -.407E-03 0.609E-03 0.130E-02
0.810E+00 0.157E+00 0.287E+04 -.810E+00 -.152E+00 -.287E+04 -.282E-02 -.273E-02 -.110E+01 0.419E-03 0.249E-03 0.145E-02
0.582E+00 -.119E-01 0.105E+04 -.586E+00 -.547E-02 -.105E+04 -.237E-02 -.742E-02 -.242E+00 0.460E-03 -.615E-04 0.392E-02
-.184E+01 -.644E+00 0.105E+04 0.187E+01 0.649E+00 -.105E+04 -.829E-02 0.267E-02 -.226E+00 0.121E-03 0.180E-03 0.385E-02
-.182E+01 -.134E+01 0.105E+04 0.182E+01 0.135E+01 -.105E+04 0.769E-02 -.165E-01 -.186E+00 -.524E-03 0.127E-04 0.383E-02
0.220E+01 0.472E+00 0.105E+04 -.220E+01 -.484E+00 -.105E+04 0.416E-01 -.308E-01 -.103E+00 0.117E-02 0.306E-04 0.363E-02
0.412E+00 0.195E+01 0.105E+04 -.442E+00 -.193E+01 -.105E+04 0.133E-01 -.244E-01 -.237E+00 -.386E-04 0.588E-03 0.390E-02
0.315E+01 0.169E+01 0.105E+04 -.315E+01 -.166E+01 -.105E+04 -.145E-01 0.200E-01 -.123E+00 0.635E-03 0.726E-03 0.360E-02
-.453E-01 -.354E+00 0.105E+04 0.608E-01 0.388E+00 -.105E+04 0.318E-02 -.337E-01 -.235E+00 0.232E-03 -.103E-03 0.371E-02
-.159E+01 -.330E+00 0.105E+04 0.166E+01 0.378E+00 -.105E+04 0.104E-01 -.872E-02 -.221E+00 0.739E-03 0.238E-03 0.362E-02
-.269E+01 -.104E+01 0.106E+04 0.268E+01 0.107E+01 -.106E+04 0.182E-01 -.127E-01 -.248E+00 -.123E-02 0.186E-03 0.403E-02
-.804E+00 -.311E+01 0.106E+04 0.809E+00 0.310E+01 -.106E+04 0.971E-02 0.134E-01 -.261E+00 -.470E-03 -.880E-03 0.376E-02
0.227E+01 -.446E+00 0.106E+04 -.229E+01 0.436E+00 -.106E+04 -.283E-01 -.220E-01 -.131E+00 -.538E-04 0.607E-04 0.372E-02
0.191E+01 -.158E+00 0.105E+04 -.191E+01 0.109E+00 -.105E+04 0.521E-02 -.228E-01 -.233E+00 0.534E-03 -.986E-03 0.387E-02
-.289E+01 0.209E+01 0.105E+04 0.288E+01 -.208E+01 -.105E+04 0.270E-01 -.406E-01 -.269E+00 -.581E-03 0.245E-03 0.407E-02
-.435E+00 0.138E+01 0.105E+04 0.431E+00 -.136E+01 -.105E+04 0.214E-01 -.918E-02 -.241E+00 -.348E-03 -.160E-03 0.414E-02
0.109E+01 0.238E+01 0.106E+04 -.116E+01 -.235E+01 -.106E+04 0.232E-02 -.955E-02 -.239E+00 -.791E-03 0.706E-03 0.407E-02
-.813E-01 -.129E+01 0.105E+04 0.938E-01 0.130E+01 -.105E+04 -.142E-01 -.107E-02 -.248E+00 0.155E-03 -.777E-03 0.380E-02
0.210E+01 0.119E+02 -.759E+03 -.232E+01 -.118E+02 0.759E+03 0.224E+00 -.117E+00 0.104E+00 0.233E-03 0.487E-03 0.321E-02
0.111E+02 -.115E+02 -.772E+03 -.111E+02 0.113E+02 0.772E+03 0.182E-02 0.179E+00 0.178E+00 0.530E-03 -.647E-04 0.327E-02
0.150E+02 0.766E+01 -.786E+03 -.147E+02 -.750E+01 0.786E+03 -.269E+00 -.163E+00 0.422E-01 0.760E-03 0.378E-03 0.339E-02
0.568E+01 -.466E+01 -.779E+03 -.566E+01 0.466E+01 0.779E+03 -.240E-01 -.211E-02 0.427E+00 0.559E-03 0.214E-03 0.383E-02
-.200E+01 0.135E+02 -.775E+03 0.204E+01 -.135E+02 0.775E+03 -.472E-01 -.290E-01 0.518E+00 -.196E-03 0.338E-03 0.370E-02
-.628E+00 -.813E-01 -.788E+03 0.644E+00 0.806E-01 0.788E+03 -.102E-01 0.700E-02 0.451E+00 0.960E-04 0.215E-03 0.392E-02
0.408E+01 0.108E+02 -.777E+03 -.408E+01 -.108E+02 0.777E+03 -.314E-02 -.221E-02 0.425E+00 0.396E-03 0.243E-03 0.353E-02
0.473E+01 -.457E+01 -.781E+03 -.469E+01 0.456E+01 0.781E+03 -.451E-01 0.909E-02 0.518E+00 0.218E-03 -.302E-03 0.386E-02
-.106E+02 -.699E+01 -.778E+03 0.106E+02 0.699E+01 0.778E+03 0.950E-02 -.335E-02 0.440E+00 -.605E-03 0.149E-04 0.395E-02
-.126E+02 0.832E+01 -.756E+03 0.126E+02 -.838E+01 0.756E+03 0.485E-02 0.635E-01 0.526E+00 -.836E-03 0.321E-03 0.382E-02
-.613E+01 -.119E+02 -.750E+03 0.611E+01 0.119E+02 0.750E+03 0.177E-01 -.949E-02 0.398E+00 -.488E-03 -.270E-03 0.338E-02
-.352E+01 0.363E+01 -.778E+03 0.355E+01 -.366E+01 0.777E+03 -.338E-01 0.308E-01 0.520E+00 -.156E-03 0.204E-03 0.398E-02
-.517E+01 -.805E+01 -.783E+03 0.517E+01 0.803E+01 0.783E+03 -.803E-02 0.223E-01 0.443E+00 -.257E-03 -.393E-03 0.369E-02
0.180E+01 0.129E+01 -.783E+03 -.183E+01 -.125E+01 0.782E+03 0.353E-01 -.346E-01 0.511E+00 0.246E-03 -.273E-03 0.378E-02
0.102E+01 -.128E+02 -.773E+03 -.109E+01 0.128E+02 0.773E+03 0.625E-01 -.132E-01 0.536E+00 -.568E-04 -.888E-03 0.359E-02
-.395E+01 0.400E+01 -.791E+03 0.394E+01 -.401E+01 0.791E+03 0.137E-01 0.982E-02 0.367E+00 -.447E-03 -.217E-03 0.399E-02
-.379E+02 0.204E+02 -.243E+04 0.384E+02 -.205E+02 0.243E+04 -.508E+00 0.655E-01 0.785E+00 -.592E-05 0.195E-03 0.658E-03
0.449E+01 0.775E+02 -.256E+04 -.430E+01 -.779E+02 0.256E+04 -.204E+00 0.358E+00 0.976E+00 0.300E-03 0.213E-03 0.734E-03
0.582E+02 0.193E+02 -.244E+04 -.583E+02 -.194E+02 0.244E+04 0.113E+00 0.112E+00 0.197E+01 0.427E-03 0.369E-03 0.564E-03
-.313E+02 0.522E+02 -.260E+04 0.313E+02 -.522E+02 0.260E+04 -.988E-03 0.202E-01 0.694E+00 -.278E-03 0.217E-03 0.881E-03
0.104E+02 -.812E+02 -.253E+04 -.102E+02 0.816E+02 0.253E+04 -.190E+00 -.411E+00 0.811E+00 0.274E-04 -.317E-03 0.587E-03
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.162E-01 0.128E-01 0.927E+00 -.182E-03 -.347E-03 0.916E-03
0.422E+02 -.472E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.143E+00 -.252E+00 0.733E+00 0.232E-03 0.889E-04 0.819E-03
0.151E+01 0.117E+02 -.263E+04 -.151E+01 -.117E+02 0.263E+04 -.695E-02 0.233E-01 0.943E+00 0.112E-03 -.593E-04 0.925E-03
0.319E+02 0.405E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.204E+00 0.377E+00 0.120E+01 0.240E-03 0.146E-04 0.962E-03
0.355E+02 0.671E+01 -.260E+04 -.359E+02 -.670E+01 0.260E+04 0.393E+00 -.182E-01 0.106E+01 0.376E-04 0.347E-03 0.109E-02
-.616E+01 0.164E+02 -.263E+04 0.615E+01 -.164E+02 0.263E+04 0.358E-02 -.507E-02 0.974E+00 -.268E-03 0.306E-05 0.116E-02
-.520E+02 0.991E+01 -.258E+04 0.521E+02 -.990E+01 0.258E+04 -.591E-01 -.801E-02 0.825E+00 -.486E-03 0.195E-03 0.103E-02
-.551E+01 0.259E+01 -.263E+04 0.551E+01 -.266E+01 0.263E+04 -.216E-02 0.678E-01 0.984E+00 0.124E-03 -.212E-03 0.933E-03
-.433E+02 -.552E+02 -.257E+04 0.433E+02 0.552E+02 0.257E+04 -.419E-02 0.261E-01 0.567E+00 -.211E-03 -.326E-03 0.789E-03
-.781E+00 -.311E+02 -.262E+04 0.810E+00 0.311E+02 0.262E+04 -.267E-01 0.283E-01 0.953E+00 -.555E-04 -.463E-03 0.909E-03
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.371E-01 -.682E-03 0.978E+00 -.502E-04 0.492E-04 0.107E-02
-.447E+02 0.914E+02 -.269E+03 0.485E+02 -.987E+02 0.267E+03 -.368E+01 0.715E+01 0.176E+01 -.457E-05 0.453E-06 -.133E-03
-.452E+02 -.649E+02 -.245E+03 0.490E+02 0.708E+02 0.240E+03 -.358E+01 -.557E+01 0.464E+01 -.595E-05 -.991E-05 -.148E-03
-.355E+02 0.820E+00 -.314E+03 0.420E+02 -.438E+00 0.316E+03 -.681E+01 -.386E+00 -.190E+01 -.888E-05 0.370E-06 -.133E-03
0.557E+02 -.770E+02 -.326E+03 -.595E+02 0.842E+02 0.328E+03 0.380E+01 -.714E+01 -.168E+01 0.520E-05 -.744E-05 -.119E-03
0.837E+01 0.312E+02 -.167E+04 -.373E+02 -.247E+02 0.169E+04 0.284E+02 -.661E+01 -.264E+02 -.204E-04 -.231E-04 -.888E-03
0.139E+03 0.636E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.166E+02 0.372E+02 0.549E+01 0.146E-04 0.431E-04 -.775E-03
-.328E+03 0.371E+02 -.145E+04 0.379E+03 -.412E+02 0.144E+04 -.494E+02 0.465E+01 0.611E+01 0.681E-04 -.520E-04 -.543E-03
0.139E+03 -.238E+03 -.143E+04 -.162E+03 0.278E+03 0.145E+04 0.231E+02 -.389E+02 -.215E+02 -.785E-04 0.751E-04 -.451E-03
0.967E+02 0.154E+03 -.146E+04 -.102E+03 -.164E+03 0.146E+04 0.501E+01 0.823E+01 -.195E+01 0.560E-06 -.229E-04 -.524E-03
-----------------------------------------------------------------------------------------------
-.134E+02 0.120E+01 0.357E+02 -.284E-13 0.284E-13 0.161E-10 0.134E+02 -.120E+01 -.359E+02 -.673E-04 -.122E-04 0.148E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08650 6.40105 29.04907 -0.007063 0.006714 -0.191714
9.70076 8.80123 29.04903 -0.001577 -0.003305 -0.193979
8.31501 6.40106 29.04907 0.004555 0.006791 -0.189767
6.92901 8.80139 29.04845 -0.002066 0.003816 -0.222076
12.47234 4.00048 29.04932 -0.010367 -0.003215 -0.185217
11.08628 1.60007 29.04852 -0.021730 -0.006360 -0.222929
9.70075 4.00048 29.04852 -0.002290 -0.001667 -0.220114
2.77131 1.60017 29.04927 -0.009480 -0.000763 -0.188272
15.24417 8.80171 29.04859 -0.002668 0.022398 -0.215801
13.85826 6.40118 29.04923 -0.004993 0.015229 -0.186160
12.47250 8.80139 29.04858 0.000140 0.004751 -0.217698
5.54320 6.40115 29.04918 0.001225 0.013313 -0.184952
8.31521 1.60003 29.04852 0.016935 -0.006895 -0.221431
6.92921 4.00052 29.04919 0.009875 -0.000529 -0.186174
5.54331 1.60004 29.04926 0.007953 -0.006069 -0.186316
4.15726 4.00056 29.04895 -0.002887 0.002294 -0.204072
12.47236 7.20056 2.26599 -0.006060 -0.024790 0.165649
11.08687 4.80075 2.26586 0.014082 0.007811 0.159410
9.70079 7.20085 2.26678 0.002586 -0.009244 0.210082
2.77223 4.79988 2.26815 0.045650 -0.042601 0.281268
11.08628 9.60126 2.26592 -0.017049 -0.007122 0.160811
4.15694 2.40103 2.26785 -0.019971 0.044743 0.262695
8.31523 9.60142 2.26568 0.018864 -0.000325 0.149413
1.38710 2.40097 2.26709 0.082036 0.038760 0.220793
8.31501 4.80085 2.26560 0.007278 0.013770 0.148977
6.92927 7.20098 2.26572 0.015000 -0.003409 0.154857
5.54226 4.80007 2.26726 -0.051540 -0.032240 0.239666
4.15725 7.19973 2.26628 -0.001790 -0.072899 0.186708
9.70114 2.39978 2.26580 0.020866 -0.028510 0.155265
8.31514 0.00006 2.26578 0.016323 0.010835 0.156160
6.92792 2.40061 2.26623 -0.059630 0.020487 0.180829
11.08663 0.00015 2.26552 -0.001525 0.014284 0.143632
5.53339 3.19793 4.53617 -0.000797 0.004730 0.012347
4.15948 5.58854 4.54201 0.002019 -0.003219 0.021057
2.78452 3.20178 4.55086 0.001216 0.001553 0.015744
12.47298 5.59665 4.52410 0.003280 -0.003872 0.029319
6.93512 0.79627 4.51736 -0.000555 0.005713 0.029950
11.09103 7.99598 4.52158 0.005845 0.006313 0.021830
4.15860 0.79082 4.52163 0.000854 0.008789 0.031282
13.86355 7.99707 4.51637 0.001766 0.000399 0.030274
9.70231 5.59300 4.52496 0.000711 -0.008417 0.021062
8.32150 3.18901 4.51102 -0.003308 -0.002233 0.027978
6.93366 5.60011 4.51764 -0.005032 -0.006842 0.027777
11.09158 3.19294 4.51721 -0.001096 -0.002562 0.032754
8.31540 7.99580 4.52292 -0.007261 0.005496 0.022832
1.38550 0.79721 4.51665 -0.001414 0.004228 0.027552
5.54164 7.99996 4.51400 -0.003180 -0.000503 0.031768
9.70332 0.79444 4.52775 0.001934 0.004961 0.021861
6.95693 3.98590 6.78070 -0.010108 0.012827 0.035867
5.55611 1.56516 6.81373 -0.007411 0.015440 0.004614
4.15898 3.98153 6.88479 0.005716 -0.003105 -0.123017
8.32252 1.58478 6.83396 0.001254 0.003802 -0.007267
5.55869 6.40871 6.81150 -0.005284 -0.023708 0.012659
15.24798 8.79109 6.82703 0.003200 0.007518 -0.017085
13.85079 6.40488 6.82010 0.006832 -0.011920 -0.006064
12.47833 8.78768 6.82431 -0.003585 -0.000307 -0.018334
2.76578 1.56628 6.81660 0.008431 0.015332 0.001429
12.45417 3.99069 6.82052 0.015600 -0.001813 -0.006323
11.08880 1.58729 6.82677 -0.007262 -0.004043 -0.011281
9.70804 3.98791 6.82903 -0.006853 0.003168 -0.012835
9.70482 8.78231 6.82550 -0.004600 0.000833 -0.016483
8.32294 6.39082 6.83763 -0.006730 -0.007519 0.005730
6.93252 8.78811 6.82355 0.001423 -0.002237 -0.018996
11.08652 6.39071 6.82801 -0.001931 -0.000774 -0.016830
7.22609 3.38782 9.60337 0.139656 -0.176225 -0.038013
7.22199 4.89388 9.24817 0.217138 0.319582 -0.465905
5.18410 4.14246 9.38911 -0.330870 -0.002977 -0.137169
3.78948 4.91263 9.32055 -0.020945 -0.007721 0.035332
6.77655 4.23146 9.82061 -0.587330 -0.068982 -1.697674
4.21514 4.05517 9.11779 0.029147 0.006138 0.109132
8.47772 4.46629 11.73710 1.034133 0.553231 0.096826
6.44232 5.70758 12.49978 -0.046216 1.249122 -0.126917
7.05305 4.54519 11.91954 -0.459070 -1.866247 2.253676
-----------------------------------------------------------------------------------
total drift: 0.000255 0.000364 0.001865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9724251431 eV
energy without entropy= -454.9748138518 energy(sigma->0) = -454.97322138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 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 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.216 7.206 7.799
7 0.376 0.217 7.204 7.797
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 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 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 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 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 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.198 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
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 0.217 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 0.617 0.352 2.119
66 1.149 0.635 0.351 2.134
67 1.130 0.705 0.330 2.165
68 1.167 0.622 0.349 2.137
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.155 0.625 0.000 0.780
73 0.524 0.696 0.122 1.342
--------------------------------------------------
tot 29.45 21.53 462.36 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 0.000
62 0.000 0.000 -0.000 0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 0.000
65 0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 -0.000 0.000 -0.000
69 -0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5668.059
User time (sec): 5077.202
System time (sec): 590.856
Elapsed time (sec): 5672.152
Maximum memory used (kb): 216632.
Average memory used (kb): N/A
Minor page faults: 471731
Major page faults: 8
Voluntary context switches: 2997