iterations/neb3_max1_image01_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 01:59:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.77
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.77 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 2.77 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 2.77 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.77 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.77 8 2.77 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.77 3 2.77 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 2.77 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78
14 2.78 12 2.78 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 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 0.285 0.593 0.430-
73 0.398 0.475 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666654490 0.666675690 0.999921700
0.416666730 0.916663110 0.999920790
0.416666910 0.666675710 0.999922280
0.166661500 0.916672310 0.999909070
0.916657010 0.416663210 0.999924740
0.916646530 0.166659520 0.999908950
0.666664930 0.416665110 0.999910000
0.166656450 0.166666520 0.999923730
0.916648970 0.916695580 0.999911560
0.916650990 0.666686580 0.999923890
0.666663350 0.916673050 0.999910960
0.166659040 0.666684010 0.999924090
0.666689010 0.166658520 0.999909510
0.416677460 0.416666300 0.999923790
0.416678800 0.166659510 0.999924150
0.166661700 0.416669930 0.999916730
0.750005210 0.749966280 0.077965080
0.750006790 0.500007250 0.077962430
0.500004850 0.749985930 0.077983220
0.000072510 0.499944090 0.078013040
0.499982010 0.999988490 0.077963200
0.249946450 0.250053920 0.078005640
0.250017050 0.999997470 0.077958400
0.000061490 0.250046710 0.077988530
0.499995690 0.500014600 0.077957710
0.250014390 0.749993610 0.077960100
0.249960530 0.499957320 0.077995200
0.000039620 0.749906590 0.077973250
0.750036760 0.249962130 0.077960930
0.750006850 0.000011340 0.077961120
0.499918490 0.250023120 0.077971260
0.999985490 0.000016150 0.077955800
0.332581560 0.333073360 0.156122690
0.084168990 0.582045850 0.156323960
0.084437240 0.333471130 0.156618030
0.833591940 0.582902680 0.155701890
0.584081090 0.082935300 0.155472140
0.583998240 0.832785790 0.155619330
0.333930980 0.082369230 0.155615710
0.834017100 0.832899130 0.155440070
0.583872640 0.582527280 0.155737540
0.584522850 0.332145870 0.155256880
0.333784750 0.583259570 0.155486110
0.834166720 0.332554970 0.155465400
0.333664470 0.832765600 0.155666930
0.083472030 0.083033970 0.155447400
0.083262260 0.833198550 0.155360860
0.833854760 0.082744690 0.155833460
0.419956630 0.415134200 0.233405210
0.419675350 0.163000060 0.234523090
0.167821470 0.414675820 0.236986710
0.668162750 0.165054700 0.235224000
0.167663730 0.667480390 0.234453140
0.917543460 0.915588990 0.234989470
0.915778900 0.667075030 0.234748100
0.667911010 0.915238920 0.234894170
0.167924420 0.163118940 0.234617870
0.915523050 0.415636540 0.234757010
0.917539570 0.165323860 0.234976490
0.667993740 0.415343050 0.235055090
0.418029460 0.914680400 0.234934620
0.417922530 0.665617990 0.235348140
0.167668160 0.915286580 0.234869740
0.667193490 0.665597990 0.235021690
0.475000370 0.352813740 0.330669440
0.396353050 0.509476020 0.318414620
0.251950660 0.431308360 0.323228690
0.086008510 0.511270100 0.320822650
0.390932750 0.440679900 0.338365300
0.169124230 0.422146120 0.313811020
0.531786650 0.464977370 0.403909720
0.284741430 0.593211730 0.430272650
0.397893160 0.475259920 0.410053510
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66665449 0.66667569 0.99992170
0.41666673 0.91666311 0.99992079
0.41666691 0.66667571 0.99992228
0.16666150 0.91667231 0.99990907
0.91665701 0.41666321 0.99992474
0.91664653 0.16665952 0.99990895
0.66666493 0.41666511 0.99991000
0.16665645 0.16666652 0.99992373
0.91664897 0.91669558 0.99991156
0.91665099 0.66668658 0.99992389
0.66666335 0.91667305 0.99991096
0.16665904 0.66668401 0.99992409
0.66668901 0.16665852 0.99990951
0.41667746 0.41666630 0.99992379
0.41667880 0.16665951 0.99992415
0.16666170 0.41666993 0.99991673
0.75000521 0.74996628 0.07796508
0.75000679 0.50000725 0.07796243
0.50000485 0.74998593 0.07798322
0.00007251 0.49994409 0.07801304
0.49998201 0.99998849 0.07796320
0.24994645 0.25005392 0.07800564
0.25001705 0.99999747 0.07795840
0.00006149 0.25004671 0.07798853
0.49999569 0.50001460 0.07795771
0.25001439 0.74999361 0.07796010
0.24996053 0.49995732 0.07799520
0.00003962 0.74990659 0.07797325
0.75003676 0.24996213 0.07796093
0.75000685 0.00001134 0.07796112
0.49991849 0.25002312 0.07797126
0.99998549 0.00001615 0.07795580
0.33258156 0.33307336 0.15612269
0.08416899 0.58204585 0.15632396
0.08443724 0.33347113 0.15661803
0.83359194 0.58290268 0.15570189
0.58408109 0.08293530 0.15547214
0.58399824 0.83278579 0.15561933
0.33393098 0.08236923 0.15561571
0.83401710 0.83289913 0.15544007
0.58387264 0.58252728 0.15573754
0.58452285 0.33214587 0.15525688
0.33378475 0.58325957 0.15548611
0.83416672 0.33255497 0.15546540
0.33366447 0.83276560 0.15566693
0.08347203 0.08303397 0.15544740
0.08326226 0.83319855 0.15536086
0.83385476 0.08274469 0.15583346
0.41995663 0.41513420 0.23340521
0.41967535 0.16300006 0.23452309
0.16782147 0.41467582 0.23698671
0.66816275 0.16505470 0.23522400
0.16766373 0.66748039 0.23445314
0.91754346 0.91558899 0.23498947
0.91577890 0.66707503 0.23474810
0.66791101 0.91523892 0.23489417
0.16792442 0.16311894 0.23461787
0.91552305 0.41563654 0.23475701
0.91753957 0.16532386 0.23497649
0.66799374 0.41534305 0.23505509
0.41802946 0.91468040 0.23493462
0.41792253 0.66561799 0.23534814
0.16766816 0.91528658 0.23486974
0.66719349 0.66559799 0.23502169
0.47500037 0.35281374 0.33066944
0.39635305 0.50947602 0.31841462
0.25195066 0.43130836 0.32322869
0.08600851 0.51127010 0.32082265
0.39093275 0.44067990 0.33836530
0.16912423 0.42214612 0.31381102
0.53178665 0.46497737 0.40390972
0.28474143 0.59321173 0.43027265
0.39789316 0.47525992 0.41005351
position of ions in cartesian coordinates (Angst):
11.08681502 6.40111134 29.05013520
9.70101849 8.80137481 29.05010876
8.31522783 6.40111153 29.05015205
6.92928650 8.80146315 29.04976826
12.47263628 4.00060725 29.05022352
11.08663713 1.60018756 29.04976478
9.70100962 4.00062549 29.04979528
2.77161092 1.60025477 29.05019417
15.24445158 8.80168657 29.04984060
13.85856158 6.40121590 29.05019882
12.47276111 8.80147025 29.04982317
5.54346159 6.40119122 29.05020463
8.31537756 1.60017795 29.04978105
6.92943013 4.00063692 29.05019592
5.54354485 1.60018746 29.05020637
4.15755053 4.00067177 29.04999081
12.47263334 7.20082902 2.26507347
11.08701547 4.80083814 2.26499648
9.70101328 7.20101769 2.26560048
2.77221898 4.80023170 2.26646682
11.08663674 9.60142654 2.26501885
4.15729270 2.40090198 2.26625184
8.31535001 9.60151276 2.26487940
1.38680317 2.40083275 2.26575475
8.31520815 4.80090871 2.26485935
6.92943662 7.20109143 2.26492879
5.54277581 4.80035873 2.26594853
4.15750895 7.20025591 2.26531083
9.70123512 2.40002065 2.26495290
8.31531381 0.00010888 2.26495842
6.92853697 2.40060625 2.26525301
11.08682866 0.00015506 2.26480386
5.53367402 3.19801621 4.53574040
4.15971524 5.58853479 4.54158778
2.78472777 3.20183541 4.55013122
12.47324234 5.59676168 4.52351515
6.93539633 0.79630636 4.51684035
11.09123647 7.99602362 4.52111658
4.15886909 0.79087121 4.52101141
13.86379887 7.99711186 4.51590864
9.70254842 5.59315726 4.52455086
8.32178041 3.18911088 4.51058653
6.93390841 5.60018837 4.51724622
11.09182486 3.19303887 4.51664454
8.31569908 7.99582976 4.52249947
1.38574071 0.79725374 4.51612160
5.54191485 7.99998675 4.51360740
9.70355539 0.79447621 4.52733757
6.95729284 3.98592640 6.78098386
5.55648132 1.56505112 6.81346097
4.15935453 3.98152525 6.88503506
8.32282607 1.58477882 6.83382409
5.55901518 6.40883769 6.81142875
15.24823437 8.79106161 6.82701043
13.85104616 6.40494562 6.81999805
12.47864377 8.78770040 6.82424173
2.76600294 1.56619255 6.81621455
12.45437288 3.99074964 6.82025690
11.08913401 1.58736317 6.82663333
9.70841323 3.98793168 6.82891685
9.70513588 8.78233775 6.82541690
8.32328534 6.39095579 6.83743066
6.93276552 8.78815801 6.82353198
11.08681668 6.39076376 6.82794650
7.22208693 3.38755420 9.60674415
7.21858147 4.89175288 9.25071209
5.18428810 4.14122320 9.39057243
3.78776799 4.90897881 9.32067117
6.77711930 4.23120439 9.83032743
4.21520933 4.05325161 9.11696642
8.47344421 4.46449745 11.73455079
6.44533932 5.69574440 12.50045744
7.04598128 4.56322573 11.91304269
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4224916E+04 (-0.2538856E+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] -14407.708397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793142
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400473.26826651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59229091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00087976
eigenvalues EBANDS = 2456.91663049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.91620658 eV
energy without entropy = 4224.91532682 energy(sigma->0) = 4224.91591333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328988E+04 (-0.3930481E+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] -14407.708397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793142
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400473.26826651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59229091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00140767
eigenvalues EBANDS = -1872.06906844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.07177978 eV
energy without entropy = -104.07037211 energy(sigma->0) = -104.07131056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219642E+03 (-0.3014349E+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] -14407.708397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793142
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400473.26826651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59229091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01364609
eigenvalues EBANDS = -2194.04834471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.03600229 eV
energy without entropy = -426.04964838 energy(sigma->0) = -426.04055099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8460459E+01 (-0.8356756E+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] -14407.708397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793142
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400473.26826651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59229091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01624556
eigenvalues EBANDS = -2202.51140275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49646086 eV
energy without entropy = -434.51270642 energy(sigma->0) = -434.50187605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.2862287E+00 (-0.2854346E+00)
number of electron 674.0000014 magnetization 69.8103500
augmentation part 188.7043442 magnetization 54.4414657
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.708397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10234E+02 rms(broyden)= 0.10234E+02
rms(prec ) = 0.10299E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793142
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400473.26826651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59229091
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01615948
eigenvalues EBANDS = -2202.79754537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78268956 eV
energy without entropy = -434.79884904 energy(sigma->0) = -434.78807605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.5504761E+02 (-0.1094327E+02)
number of electron 674.0000015 magnetization 66.4607553
augmentation part 198.6260319 magnetization 48.7224227
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.318037 electrons x Angstroem
Tr[quadrupol] -14397.377876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002959 eV
added-field ion interaction 5.761797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69464E+01 rms(broyden)= 0.69462E+01
rms(prec ) = 0.72148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41101783
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399729.75960647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.85759970
PAW double counting = 52302.52729152 -50594.15212990
entropy T*S EENTRO = 0.00158583
eigenvalues EBANDS = -2814.79565430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.73507898 eV
energy without entropy = -379.73666480 energy(sigma->0) = -379.73560759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.2493813E+03 (-0.2680255E+02)
number of electron 674.0000014 magnetization 64.4934404
augmentation part 188.1906610 magnetization 46.4295801
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.336321 electrons x Angstroem
Tr[quadrupol] -14414.147419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.550105 eV
added-field ion interaction -91.497872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11879E+02 rms(broyden)= 0.11879E+02
rms(prec ) = 0.14990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
1.2911 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.60420267
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400500.33226718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.94064230
PAW double counting = 57563.92535945 -55900.43515599
entropy T*S EENTRO = -0.01007327
eigenvalues EBANDS = -2137.98388766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -629.11636288 eV
energy without entropy = -629.10628961 energy(sigma->0) = -629.11300512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.1075057E+03 (-0.1163908E+02)
number of electron 674.0000016 magnetization 62.5474002
augmentation part 198.0168620 magnetization 48.1414611
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.647857 electrons x Angstroem
Tr[quadrupol] -14415.213517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.389295 eV
added-field ion interaction 131.390226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91863E+01 rms(broyden)= 0.91857E+01
rms(prec ) = 0.11081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.5742 0.4072 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.65311083
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400110.70709166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33052099
PAW double counting = 60058.84650849 -58423.97107824
entropy T*S EENTRO = 0.00137192
eigenvalues EBANDS = -2615.93878707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.61062793 eV
energy without entropy = -521.61199985 energy(sigma->0) = -521.61108523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) : 0.1310981E+03 (-0.5644966E+01)
number of electron 674.0000015 magnetization 60.1723689
augmentation part 201.8996019 magnetization 47.0321064
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.099260 electrons x Angstroem
Tr[quadrupol] -14397.992329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -3.279039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42148E+01 rms(broyden)= 0.42138E+01
rms(prec ) = 0.53393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
1.8648 0.5949 0.4310 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37285334
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399695.06643596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20808484
PAW double counting = 61916.48560575 -60301.21088022
entropy T*S EENTRO = -0.03452213
eigenvalues EBANDS = -2749.44205134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51252891 eV
energy without entropy = -390.47800678 energy(sigma->0) = -390.50102153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10073
total energy-change (2. order) : 0.9778354E+01 (-0.2465137E+01)
number of electron 674.0000016 magnetization 58.6726275
augmentation part 201.0637924 magnetization 41.0791502
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.128620 electrons x Angstroem
Tr[quadrupol] -14410.740179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction 2.713927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31886E+01 rms(broyden)= 0.31883E+01
rms(prec ) = 0.38672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.0478 0.7014 0.4102 0.4102 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36562353
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400050.02407469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06525984
PAW double counting = 62265.21524497 -60642.94099209
entropy T*S EENTRO = -0.00667882
eigenvalues EBANDS = -2397.58337400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.73417444 eV
energy without entropy = -380.72749562 energy(sigma->0) = -380.73194817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.1401263E+01 (-0.1035382E+01)
number of electron 674.0000015 magnetization 57.2012224
augmentation part 201.0475254 magnetization 40.1085127
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.505295 electrons x Angstroem
Tr[quadrupol] -14406.357017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007470 eV
added-field ion interaction -9.154289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21773E+01 rms(broyden)= 0.21770E+01
rms(prec ) = 0.26328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.0813 0.6580 0.6580 0.1343 0.3586 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49042123
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399970.50116306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.55905000
PAW double counting = 62739.99004889 -61121.41658196
entropy T*S EENTRO = -0.00100890
eigenvalues EBANDS = -2459.62849410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.33291108 eV
energy without entropy = -379.33190218 energy(sigma->0) = -379.33257478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.4199977E+00 (-0.3356712E+00)
number of electron 674.0000016 magnetization 56.1702667
augmentation part 200.7440536 magnetization 39.5140049
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.439140 electrons x Angstroem
Tr[quadrupol] -14409.192309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005642 eV
added-field ion interaction 13.196678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19800E+01 rms(broyden)= 0.19798E+01
rms(prec ) = 0.25217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
2.0648 0.7186 0.7186 0.4474 0.4474 0.1334 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84321671
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400038.23764667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.86374536
PAW double counting = 62915.55139866 -61297.01341656
entropy T*S EENTRO = 0.01390334
eigenvalues EBANDS = -2413.94892645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.75290879 eV
energy without entropy = -379.76681213 energy(sigma->0) = -379.75754324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) : 0.1177632E+01 (-0.1254646E+00)
number of electron 674.0000015 magnetization 54.8980150
augmentation part 200.7519587 magnetization 38.6469554
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.317593 electrons x Angstroem
Tr[quadrupol] -14406.465011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002951 eV
added-field ion interaction 7.648907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.12405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.0496 0.8201 0.8201 0.4406 0.3696 0.3696 0.1335 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29813657
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399985.38277994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32590108
PAW double counting = 62879.87477768 -61261.12069153
entropy T*S EENTRO = -0.00669338
eigenvalues EBANDS = -2459.73874382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.57527652 eV
energy without entropy = -378.56858314 energy(sigma->0) = -378.57304539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.2365685E+01 (-0.6637394E-01)
number of electron 674.0000015 magnetization 52.0599252
augmentation part 200.8035439 magnetization 35.9760292
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.362852 electrons x Angstroem
Tr[quadrupol] -14405.178669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003852 eV
added-field ion interaction 9.821544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95564E+00 rms(broyden)= 0.95561E+00
rms(prec ) = 0.98691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
2.0177 1.1222 1.1222 0.5472 0.4621 0.4621 0.1335 0.2362 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.46987203
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399958.90058527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.38886686
PAW double counting = 62833.01317484 -61213.78552624
entropy T*S EENTRO = -0.00288208
eigenvalues EBANDS = -2489.29869853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94096158 eV
energy without entropy = -380.93807949 energy(sigma->0) = -380.94000088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.5166516E+01 (-0.7867307E-01)
number of electron 674.0000015 magnetization 49.6100743
augmentation part 200.8983154 magnetization 33.9801255
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.374169 electrons x Angstroem
Tr[quadrupol] -14403.739792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004096 eV
added-field ion interaction 11.244222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13080E+01 rms(broyden)= 0.13079E+01
rms(prec ) = 0.15840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
1.9174 1.4088 0.8812 0.7676 0.5097 0.5097 0.3552 0.1335 0.2454 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.89230693
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399938.32330180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52337057
PAW double counting = 62848.32622729 -61228.94160875
entropy T*S EENTRO = -0.01337598
eigenvalues EBANDS = -2513.74591257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.10747750 eV
energy without entropy = -386.09410152 energy(sigma->0) = -386.10301884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.1372826E+01 (-0.7802599E-01)
number of electron 674.0000015 magnetization 46.7784490
augmentation part 200.5681884 magnetization 31.5450381
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.469734 electrons x Angstroem
Tr[quadrupol] -14404.573592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006455 eV
added-field ion interaction 12.714582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92807E+00 rms(broyden)= 0.92805E+00
rms(prec ) = 0.10773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
1.8881 1.8881 0.8428 0.8428 0.6096 0.6096 0.3857 0.3405 0.1335 0.2197
0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36030747
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399976.64157171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87711004
PAW double counting = 62869.37851829 -61249.21174831
entropy T*S EENTRO = -0.00237644
eigenvalues EBANDS = -2478.41535979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.48030363 eV
energy without entropy = -387.47792719 energy(sigma->0) = -387.47951149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.4158703E+01 (-0.1121251E+00)
number of electron 674.0000015 magnetization 43.3784570
augmentation part 200.2458615 magnetization 28.9879950
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.505285 electrons x Angstroem
Tr[quadrupol] -14405.921914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007469 eV
added-field ion interaction 12.169262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61875E+00 rms(broyden)= 0.61871E+00
rms(prec ) = 0.63755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.0562 2.0562 0.9394 0.9394 0.6434 0.5558 0.4592 0.4592 0.1335 0.3002
0.2239 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81397282
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400025.41983771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.84233241
PAW double counting = 62846.32216019 -61225.27916166
entropy T*S EENTRO = -0.01067711
eigenvalues EBANDS = -2431.08261284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.63900707 eV
energy without entropy = -391.62832996 energy(sigma->0) = -391.63544803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11587
total energy-change (2. order) :-0.4526470E+01 (-0.1064721E+00)
number of electron 674.0000015 magnetization 39.0917267
augmentation part 200.1526645 magnetization 25.8383973
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.466393 electrons x Angstroem
Tr[quadrupol] -14407.313413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006364 eV
added-field ion interaction 20.973403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63985E+00 rms(broyden)= 0.63983E+00
rms(prec ) = 0.67174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
2.3056 2.3056 0.9429 0.9429 0.6525 0.6525 0.5137 0.5137 0.1335 0.3226
0.2357 0.2357 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.61921988
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400052.58618501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.58512021
PAW double counting = 62789.54484546 -61168.20251093
entropy T*S EENTRO = -0.01553398
eigenvalues EBANDS = -2414.28524913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.16547669 eV
energy without entropy = -396.14994271 energy(sigma->0) = -396.16029870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.3657693E+01 (-0.1186380E+00)
number of electron 674.0000015 magnetization 35.0021822
augmentation part 200.1687388 magnetization 23.2406392
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.365146 electrons x Angstroem
Tr[quadrupol] -14407.897964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003901 eV
added-field ion interaction 16.420355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52452E+00 rms(broyden)= 0.52451E+00
rms(prec ) = 0.53918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
2.8183 2.4390 1.1133 1.1133 0.7108 0.7108 0.4994 0.4994 0.4164 0.1335
0.3141 0.2313 0.2085 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.06863466
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400069.24943477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.07901361
PAW double counting = 62721.57348491 -61100.18357102
entropy T*S EENTRO = -0.01753901
eigenvalues EBANDS = -2394.26857469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.82316948 eV
energy without entropy = -399.80563048 energy(sigma->0) = -399.81732315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.3503724E+01 (-0.1059556E+00)
number of electron 674.0000015 magnetization 29.3868668
augmentation part 200.1285358 magnetization 19.1894583
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.286668 electrons x Angstroem
Tr[quadrupol] -14408.443370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002404 eV
added-field ion interaction 11.180643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51959E+00 rms(broyden)= 0.51958E+00
rms(prec ) = 0.53587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
3.9114 2.2202 1.2730 1.2730 0.7463 0.7463 0.5048 0.5048 0.4472 0.3508
0.1335 0.2882 0.2204 0.2122 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83041915
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400083.73510652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.60621732
PAW double counting = 62668.46803069 -61047.05533703
entropy T*S EENTRO = -0.01394002
eigenvalues EBANDS = -2375.60199432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.32689393 eV
energy without entropy = -403.31295390 energy(sigma->0) = -403.32224725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12475
total energy-change (2. order) :-0.3855758E+01 (-0.1624257E+00)
number of electron 674.0000015 magnetization 25.2476740
augmentation part 200.0008723 magnetization 17.2308850
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.185715 electrons x Angstroem
Tr[quadrupol] -14409.505366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001009 eV
added-field ion interaction 6.689152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49828E+00 rms(broyden)= 0.49827E+00
rms(prec ) = 0.50979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
4.2250 2.2775 1.3320 1.3320 0.7747 0.7747 0.5166 0.5166 0.4567 0.4275
0.1335 0.3106 0.2364 0.2364 0.2039 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.34032273
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400105.02860643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83561602
PAW double counting = 62589.72605399 -60968.14302414
entropy T*S EENTRO = -0.02731051
eigenvalues EBANDS = -2351.06052042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.18265195 eV
energy without entropy = -407.15534144 energy(sigma->0) = -407.17354845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.2487026E+01 (-0.8466436E-01)
number of electron 674.0000015 magnetization 23.6512082
augmentation part 199.9150268 magnetization 17.6836715
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.090126 electrons x Angstroem
Tr[quadrupol] -14410.136851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 3.246184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54292E+00 rms(broyden)= 0.54291E+00
rms(prec ) = 0.55418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
4.1964 2.1979 1.3093 1.3093 0.7830 0.7830 0.4139 0.5215 0.5215 0.4835
0.4206 0.1335 0.3149 0.2541 0.2275 0.2067 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89812696
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400112.29522544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93382602
PAW double counting = 62502.25590260 -60880.38570846
entropy T*S EENTRO = -0.02999662
eigenvalues EBANDS = -2341.22141939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66967753 eV
energy without entropy = -409.63968091 energy(sigma->0) = -409.65967866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.8690064E+00 (-0.1397075E-01)
number of electron 674.0000015 magnetization 25.0745093
augmentation part 199.8947787 magnetization 19.9502874
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.049478 electrons x Angstroem
Tr[quadrupol] -14410.394468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 1.782113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55384E+00 rms(broyden)= 0.55384E+00
rms(prec ) = 0.56402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
4.4164 2.1262 1.4811 1.2882 1.2882 0.8125 0.8125 0.5397 0.5397 0.5411
0.4279 0.1335 0.3190 0.2691 0.2388 0.2197 0.2085 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43422151
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400114.76875321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21808378
PAW double counting = 62463.88771888 -60841.90843140
entropy T*S EENTRO = -0.02570153
eigenvalues EBANDS = -2337.55063880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53868396 eV
energy without entropy = -410.51298243 energy(sigma->0) = -410.53011678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) : 0.3884153E+00 (-0.6724416E-02)
number of electron 674.0000015 magnetization 29.1284706
augmentation part 199.9162457 magnetization 23.1722632
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.078068 electrons x Angstroem
Tr[quadrupol] -14410.101431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.578973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56115E+00 rms(broyden)= 0.56114E+00
rms(prec ) = 0.57905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9718
5.0588 2.9475 2.1177 1.2930 1.2930 0.8344 0.8344 0.6265 0.5678 0.5678
0.4369 0.3607 0.1335 0.3202 0.2603 0.2245 0.2078 0.1947 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23097471
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400112.48211733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53396111
PAW double counting = 62492.96973232 -60871.04933374
entropy T*S EENTRO = -0.02996633
eigenvalues EBANDS = -2340.49833623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15026869 eV
energy without entropy = -410.12030235 energy(sigma->0) = -410.14027991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12495
total energy-change (2. order) : 0.1072574E+01 (-0.3601820E-01)
number of electron 674.0000015 magnetization 33.5597558
augmentation part 199.9570639 magnetization 25.0838692
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.105628 electrons x Angstroem
Tr[quadrupol] -14409.401526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction 3.174246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54614E+00 rms(broyden)= 0.54613E+00
rms(prec ) = 0.58895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
5.4773 5.1488 2.1603 1.3812 1.3812 0.8419 0.8419 0.6645 0.6645 0.5185
0.5185 0.4317 0.1335 0.3381 0.3101 0.2569 0.2253 0.2076 0.1949 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82609952
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400107.85977302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74371412
PAW double counting = 62533.96040377 -60911.92712168
entropy T*S EENTRO = -0.01887855
eigenvalues EBANDS = -2345.97695601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07769503 eV
energy without entropy = -409.05881648 energy(sigma->0) = -409.07140218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) : 0.1960683E+00 (-0.1850812E-01)
number of electron 674.0000015 magnetization 32.2139510
augmentation part 199.9512612 magnetization 22.1972697
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.114938 electrons x Angstroem
Tr[quadrupol] -14409.175697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction 3.454019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62497E+00 rms(broyden)= 0.62496E+00
rms(prec ) = 0.64986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
5.7466 4.2155 2.1478 1.3756 1.3756 0.8379 0.8379 0.6629 0.6629 0.5263
0.5263 0.4334 0.1335 0.3369 0.3099 0.2572 0.2252 0.2076 0.1949 0.1728
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10581325
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400107.86997122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31201361
PAW double counting = 62556.96524771 -60934.82772845
entropy T*S EENTRO = -0.00856871
eigenvalues EBANDS = -2346.73324970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88162670 eV
energy without entropy = -408.87305798 energy(sigma->0) = -408.87877046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) :-0.2624108E+00 (-0.2177139E-02)
number of electron 674.0000015 magnetization 22.7303924
augmentation part 199.9484133 magnetization 13.0394622
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.104156 electrons x Angstroem
Tr[quadrupol] -14409.290840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction 3.130000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59657E+00 rms(broyden)= 0.59657E+00
rms(prec ) = 0.62707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
9.0021 2.1237 1.6099 1.6099 1.4538 1.4538 0.8364 0.8364 0.7118 0.7118
0.5349 0.5349 0.4471 0.1335 0.3401 0.3240 0.2897 0.2580 0.2250 0.2077
0.1948 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78186272
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400108.33072128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.01773404
PAW double counting = 62545.36620847 -60923.23730853
entropy T*S EENTRO = -0.00935740
eigenvalues EBANDS = -2345.90727232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14403748 eV
energy without entropy = -409.13468008 energy(sigma->0) = -409.14091835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15284
total energy-change (2. order) :-0.1856529E+01 (-0.1457840E+00)
number of electron 674.0000015 magnetization 19.6067754
augmentation part 199.9174643 magnetization 13.8643226
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.003693 electrons x Angstroem
Tr[quadrupol] -14410.585271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.121985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63988E+00 rms(broyden)= 0.63986E+00
rms(prec ) = 0.66635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
10.4909 2.1384 1.8218 1.8218 1.4908 1.4908 0.8481 0.8481 0.7521 0.7521
0.5126 0.5126 0.4816 0.3746 0.3568 0.1335 0.3112 0.2598 0.2276 0.2276
0.2075 0.1949 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53019449
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400114.08088434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30322920
PAW double counting = 62445.35046329 -60823.41134428
entropy T*S EENTRO = -0.02875207
eigenvalues EBANDS = -2336.83828937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00056626 eV
energy without entropy = -410.97181420 energy(sigma->0) = -410.99098224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13543
total energy-change (2. order) :-0.1428374E+01 (-0.2447509E-01)
number of electron 674.0000015 magnetization 13.9505758
augmentation part 199.8907161 magnetization 9.6306457
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.035605 electrons x Angstroem
Tr[quadrupol] -14410.908573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -1.176213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63845E+00 rms(broyden)= 0.63844E+00
rms(prec ) = 0.65502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
12.5624 1.9716 1.9716 2.1560 1.5292 1.5292 0.8626 0.8626 0.8302 0.8302
0.5268 0.5268 0.5230 0.4132 0.3678 0.1335 0.3202 0.2918 0.2565 0.2252
0.2076 0.1948 0.1736 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47592985
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400109.67926924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84879957
PAW double counting = 62414.31280627 -60792.40261204
entropy T*S EENTRO = -0.02146231
eigenvalues EBANDS = -2340.13794919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42894028 eV
energy without entropy = -412.40747797 energy(sigma->0) = -412.42178618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13608
total energy-change (2. order) :-0.1095054E+01 (-0.2768311E-01)
number of electron 674.0000015 magnetization 8.9761790
augmentation part 199.8990532 magnetization 6.5641983
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059720 electrons x Angstroem
Tr[quadrupol] -14411.035997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -1.972826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53161E+00 rms(broyden)= 0.53160E+00
rms(prec ) = 0.54136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
14.6089 2.1320 1.9756 1.9756 1.5220 1.5220 0.8760 0.8760 0.8541 0.8541
0.5758 0.5758 0.5255 0.4412 0.4412 0.1335 0.3367 0.3164 0.2717 0.2567
0.2251 0.2077 0.1948 0.1719 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67925025
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400089.58179399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53195065
PAW double counting = 62372.91411593 -60751.00021919
entropy T*S EENTRO = 0.00526660
eigenvalues EBANDS = -2359.24738147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52399440 eV
energy without entropy = -413.52926100 energy(sigma->0) = -413.52574994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) :-0.8312514E+00 (-0.1502091E-01)
number of electron 674.0000015 magnetization 7.6296961
augmentation part 199.9490403 magnetization 6.0882910
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.064612 electrons x Angstroem
Tr[quadrupol] -14410.866507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.134431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34708E+00 rms(broyden)= 0.34708E+00
rms(prec ) = 0.35445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
15.0733 2.0998 1.9907 1.9907 1.4764 1.4764 0.9145 0.9145 0.8217 0.8217
0.6038 0.6038 0.5366 0.4405 0.4405 0.3219 0.3219 0.1335 0.2571 0.2512
0.2512 0.2253 0.2077 0.1948 0.1724 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51762709
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400066.37234421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48251793
PAW double counting = 62352.10849712 -60730.36822379
entropy T*S EENTRO = 0.01548971
eigenvalues EBANDS = -2381.91362651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35524585 eV
energy without entropy = -414.37073556 energy(sigma->0) = -414.36040909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.3525679E+00 (-0.2067848E-02)
number of electron 674.0000015 magnetization 7.4121447
augmentation part 199.9751993 magnetization 6.0640952
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.060402 electrons x Angstroem
Tr[quadrupol] -14410.699608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -1.995356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28925E+00 rms(broyden)= 0.28925E+00
rms(prec ) = 0.29630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
15.1726 2.1892 2.1892 1.9930 1.4599 1.4599 0.9151 0.9151 0.7984 0.7984
0.7881 0.7881 0.5377 0.5377 0.5245 0.4342 0.3704 0.1335 0.3247 0.3043
0.2616 0.2551 0.2251 0.2077 0.1948 0.1735 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65671704
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400056.48956121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06177727
PAW double counting = 62356.47012074 -60734.90680977
entropy T*S EENTRO = 0.01380034
eigenvalues EBANDS = -2391.68867503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70781380 eV
energy without entropy = -414.72161414 energy(sigma->0) = -414.71241391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.2688269E+00 (-0.1246895E-02)
number of electron 674.0000015 magnetization 6.7057140
augmentation part 200.0046218 magnetization 5.4144378
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.037290 electrons x Angstroem
Tr[quadrupol] -14410.377178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.231877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26485E+00 rms(broyden)= 0.26485E+00
rms(prec ) = 0.27166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
16.6105 2.3109 2.3109 1.8296 1.8296 1.4997 1.1534 1.1534 0.8549 0.8549
0.8277 0.8277 0.5486 0.5486 0.4735 0.4735 0.4060 0.1335 0.3497 0.3159
0.2828 0.2566 0.2477 0.2251 0.2077 0.1948 0.1734 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42026278
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400043.69475884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71550923
PAW double counting = 62381.74371062 -60760.48405651
entropy T*S EENTRO = 0.01222644
eigenvalues EBANDS = -2404.86435122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97664068 eV
energy without entropy = -414.98886712 energy(sigma->0) = -414.98071616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) :-0.5109232E+00 (-0.3570514E-02)
number of electron 674.0000015 magnetization 5.3349121
augmentation part 200.0534541 magnetization 4.2163493
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.019746 electrons x Angstroem
Tr[quadrupol] -14409.666223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.652294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24350E+00 rms(broyden)= 0.24349E+00
rms(prec ) = 0.25771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
18.5883 2.1058 2.1058 2.2203 2.2203 1.2321 1.2321 1.3587 0.9372 0.9372
0.7882 0.7882 0.5691 0.5691 0.5039 0.5039 0.4235 0.3558 0.1335 0.3197
0.2910 0.2628 0.2563 0.2251 0.2077 0.1948 0.1733 0.1723 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30446271
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -400014.06602689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99947029
PAW double counting = 62427.68652533 -60807.00133389
entropy T*S EENTRO = 0.01047276
eigenvalues EBANDS = -2435.59595105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48756392 eV
energy without entropy = -415.49803668 energy(sigma->0) = -415.49105484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12021
total energy-change (2. order) :-0.3430611E+00 (-0.3725821E-02)
number of electron 674.0000015 magnetization 3.8652113
augmentation part 200.0964389 magnetization 2.9692274
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.068624 electrons x Angstroem
Tr[quadrupol] -14408.943139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 2.062221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16664E+00 rms(broyden)= 0.16664E+00
rms(prec ) = 0.18224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
19.9442 2.2995 2.2995 2.0799 2.0799 1.2884 1.2884 1.3972 0.9861 0.9861
0.7729 0.7729 0.5939 0.5939 0.5230 0.5230 0.4430 0.3959 0.3537 0.1335
0.3169 0.2917 0.2580 0.2518 0.2251 0.2077 0.1948 0.1743 0.1732 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71426364
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399984.83938039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44567374
PAW double counting = 62451.25371048 -60830.96963274
entropy T*S EENTRO = 0.00746050
eigenvalues EBANDS = -2465.61753702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83062498 eV
energy without entropy = -415.83808548 energy(sigma->0) = -415.83311181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.2955516E+00 (-0.2395459E-02)
number of electron 674.0000015 magnetization 2.6250476
augmentation part 200.1296595 magnetization 2.0127587
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.101866 electrons x Angstroem
Tr[quadrupol] -14408.424498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction 5.492652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11260E+00 rms(broyden)= 0.11260E+00
rms(prec ) = 0.12448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
20.9125 2.5565 2.5565 1.9261 1.9261 1.3702 1.3702 1.4350 0.9834 0.9834
0.7860 0.7860 0.7000 0.5974 0.5974 0.5428 0.5428 0.4287 0.3654 0.1335
0.3299 0.3111 0.2829 0.2544 0.2544 0.2251 0.2077 0.1948 0.1737 0.1724
0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14452867
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399959.96176212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00798651
PAW double counting = 62450.15096660 -60830.01326922
entropy T*S EENTRO = 0.00499809
eigenvalues EBANDS = -2493.63444196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12617662 eV
energy without entropy = -416.13117471 energy(sigma->0) = -416.12784265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.2652960E+00 (-0.2154826E-02)
number of electron 674.0000015 magnetization 1.8654305
augmentation part 200.1607716 magnetization 1.5271229
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.167122 electrons x Angstroem
Tr[quadrupol] -14407.648559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction 10.008495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10161E+00 rms(broyden)= 0.10160E+00
rms(prec ) = 0.12053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
21.3857 2.7839 2.7839 1.6981 1.6981 1.4091 1.4091 1.5633 0.9897 0.9897
0.8215 0.8215 0.7060 0.7060 0.5485 0.5485 0.5675 0.4393 0.4053 0.1335
0.3519 0.3145 0.3098 0.2800 0.2577 0.2513 0.2251 0.2077 0.1948 0.1736
0.1724 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65985818
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399930.54595860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64238658
PAW double counting = 62449.48053079 -60829.40970573
entropy T*S EENTRO = 0.00291356
eigenvalues EBANDS = -2527.39631421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39147263 eV
energy without entropy = -416.39438620 energy(sigma->0) = -416.39244382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.9845283E-01 (-0.1180202E-02)
number of electron 674.0000015 magnetization 1.3305333
augmentation part 200.1721675 magnetization 1.1577095
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.212548 electrons x Angstroem
Tr[quadrupol] -14406.942123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction 12.094812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88602E-01 rms(broyden)= 0.88599E-01
rms(prec ) = 0.10726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
21.9114 2.9315 2.9315 1.9445 1.4440 1.4440 1.4187 1.4187 1.1003 1.1003
0.8718 0.8718 0.7993 0.7993 0.5603 0.5603 0.5171 0.5171 0.4317 0.1335
0.3640 0.3408 0.3153 0.2883 0.2562 0.2562 0.2251 0.2077 0.2400 0.1948
0.1736 0.1723 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.74567076
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399909.00183352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49520198
PAW double counting = 62448.11791000 -60828.02425869
entropy T*S EENTRO = 0.00204469
eigenvalues EBANDS = -2550.99947749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48992546 eV
energy without entropy = -416.49197015 energy(sigma->0) = -416.49060703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.8038569E-01 (-0.7756203E-03)
number of electron 674.0000015 magnetization 0.6538568
augmentation part 200.1735415 magnetization 0.5862429
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.241166 electrons x Angstroem
Tr[quadrupol] -14406.354640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction 12.284155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84604E-01 rms(broyden)= 0.84603E-01
rms(prec ) = 0.10139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
22.5310 3.0353 3.0353 2.4055 1.4608 1.4608 1.2867 1.2867 1.2814 1.2814
0.9560 0.9560 0.7831 0.7831 0.5712 0.5712 0.5297 0.5297 0.4377 0.3870
0.3556 0.1335 0.3176 0.2979 0.2760 0.2569 0.2509 0.2251 0.2077 0.1948
0.1735 0.1723 0.1704 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.93463408
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399893.61708879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39258607
PAW double counting = 62443.64519400 -60823.47233702
entropy T*S EENTRO = 0.00275192
eigenvalues EBANDS = -2566.63086821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57031115 eV
energy without entropy = -416.57306306 energy(sigma->0) = -416.57122845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.1092308E+00 (-0.1215288E-02)
number of electron 674.0000015 magnetization 0.4581904
augmentation part 200.1773953 magnetization 0.5083639
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.272658 electrons x Angstroem
Tr[quadrupol] -14405.538478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002175 eV
added-field ion interaction 13.074741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58592E-01 rms(broyden)= 0.58590E-01
rms(prec ) = 0.65958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
22.8289 3.0331 2.9717 2.9717 1.4628 1.4628 1.3445 1.3445 1.3232 1.3232
0.9752 0.9752 0.7868 0.7868 0.5790 0.5790 0.5473 0.5353 0.5353 0.4229
0.3647 0.1335 0.3353 0.3121 0.2968 0.2681 0.2566 0.2523 0.2251 0.2077
0.1948 0.1737 0.1725 0.1715 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.72474585
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399871.70032970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25234031
PAW double counting = 62435.49969288 -60815.20090546
entropy T*S EENTRO = 0.00209252
eigenvalues EBANDS = -2589.43199514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67954192 eV
energy without entropy = -416.68163445 energy(sigma->0) = -416.68023943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11099
total energy-change (2. order) :-0.8618815E-01 (-0.5911973E-03)
number of electron 674.0000015 magnetization 0.4782163
augmentation part 200.1797658 magnetization 0.5474130
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.285069 electrons x Angstroem
Tr[quadrupol] -14405.009603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002377 eV
added-field ion interaction 12.819351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49710E-01 rms(broyden)= 0.49709E-01
rms(prec ) = 0.54647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
22.9964 4.2103 2.6455 2.6455 1.6953 1.4571 1.4571 1.4002 1.4002 1.0130
1.0130 1.0127 0.7964 0.7964 0.7785 0.5747 0.5747 0.5355 0.5355 0.4297
0.3814 0.1335 0.3555 0.3259 0.3100 0.2832 0.2251 0.2564 0.2564 0.2474
0.2077 0.1948 0.1736 0.1724 0.1708 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46915346
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399858.65807593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14667585
PAW double counting = 62432.92998053 -60812.57956006
entropy T*S EENTRO = 0.00261276
eigenvalues EBANDS = -2602.25133350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76573008 eV
energy without entropy = -416.76834284 energy(sigma->0) = -416.76660100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.5214352E-01 (-0.4898780E-03)
number of electron 674.0000015 magnetization 0.4496226
augmentation part 200.1866674 magnetization 0.4887179
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.294688 electrons x Angstroem
Tr[quadrupol] -14404.458613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002541 eV
added-field ion interaction 12.372693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38645E-01 rms(broyden)= 0.38644E-01
rms(prec ) = 0.42543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
23.1613 4.8098 2.6379 2.6379 1.7060 1.4518 1.4518 1.4343 1.4343 1.1402
1.1402 0.9694 0.9694 0.7960 0.7960 0.6384 0.5735 0.5735 0.5277 0.5277
0.4297 0.3672 0.3496 0.1335 0.3166 0.3008 0.2793 0.2251 0.2578 0.2524
0.2455 0.2077 0.1948 0.1736 0.1724 0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.02233292
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399845.05792766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06414297
PAW double counting = 62438.76328730 -60818.44869631
entropy T*S EENTRO = 0.00248419
eigenvalues EBANDS = -2615.33831381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81787360 eV
energy without entropy = -416.82035779 energy(sigma->0) = -416.81870166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.4504318E-01 (-0.5164866E-03)
number of electron 674.0000015 magnetization 0.2439780
augmentation part 200.1873323 magnetization 0.2480218
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.302578 electrons x Angstroem
Tr[quadrupol] -14403.936919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002678 eV
added-field ion interaction 12.703951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32278E-01 rms(broyden)= 0.32277E-01
rms(prec ) = 0.33792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
23.3352 5.2721 2.7179 2.7179 1.4512 1.4512 1.6591 1.6591 1.4366 1.2962
1.2962 0.9963 0.9963 0.7954 0.7954 0.7320 0.5749 0.5749 0.5351 0.5351
0.4333 0.3898 0.1335 0.3621 0.3460 0.3167 0.3007 0.2760 0.2558 0.2541
0.2251 0.2077 0.2415 0.1948 0.1736 0.1724 0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35345269
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399831.87970283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00072034
PAW double counting = 62444.02299307 -60823.72441317
entropy T*S EENTRO = 0.00246615
eigenvalues EBANDS = -2628.81324983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86291678 eV
energy without entropy = -416.86538293 energy(sigma->0) = -416.86373883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.6391819E-01 (-0.4865885E-03)
number of electron 674.0000015 magnetization 0.0318097
augmentation part 200.1854558 magnetization 0.0308888
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.296307 electrons x Angstroem
Tr[quadrupol] -14403.514713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002569 eV
added-field ion interaction 12.440649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25954E-01 rms(broyden)= 0.25954E-01
rms(prec ) = 0.28991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
23.4767 6.7564 2.8047 2.8047 1.9495 1.9495 1.4525 1.4525 1.3424 1.3424
1.0443 1.0443 0.9493 0.9493 0.8006 0.8006 0.6643 0.5688 0.5688 0.5227
0.5227 0.4277 0.3763 0.3602 0.1335 0.3274 0.3121 0.3007 0.2741 0.2572
0.2532 0.2251 0.2077 0.2413 0.1948 0.1736 0.1724 0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.09026048
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399821.76029853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92986272
PAW double counting = 62443.42937115 -60823.10804635
entropy T*S EENTRO = 0.00233691
eigenvalues EBANDS = -2638.68513815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92683497 eV
energy without entropy = -416.92917188 energy(sigma->0) = -416.92761394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.7323690E-01 (-0.3424807E-03)
number of electron 674.0000015 magnetization -0.0372221
augmentation part 200.1832080 magnetization -0.0173594
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.283808 electrons x Angstroem
Tr[quadrupol] -14403.318474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002356 eV
added-field ion interaction 11.915877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24905E-01 rms(broyden)= 0.24905E-01
rms(prec ) = 0.27179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
23.5270 8.1462 2.8377 2.8377 2.2536 1.7910 1.4526 1.4526 1.3911 1.3911
1.1004 1.1004 0.9288 0.9288 0.8026 0.8026 0.7686 0.5698 0.5698 0.5247
0.5247 0.4335 0.4128 0.1335 0.3651 0.3527 0.3144 0.3061 0.2872 0.2716
0.2565 0.2536 0.2251 0.2077 0.2407 0.1948 0.1736 0.1724 0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56570110
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399816.94945702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84762937
PAW double counting = 62442.79019515 -60822.46784925
entropy T*S EENTRO = 0.00265325
eigenvalues EBANDS = -2642.96376127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00007186 eV
energy without entropy = -417.00272511 energy(sigma->0) = -417.00095628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.8159033E-01 (-0.1762389E-03)
number of electron 674.0000015 magnetization 0.0144716
augmentation part 200.1820983 magnetization 0.0404974
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.284306 electrons x Angstroem
Tr[quadrupol] -14403.681269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002365 eV
added-field ion interaction 22.115919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16983E-01 rms(broyden)= 0.16982E-01
rms(prec ) = 0.18031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
23.5359 9.4064 2.8079 2.8079 2.5743 1.4517 1.4517 1.4473 1.4473 1.5465
1.1443 1.1443 1.0062 0.9536 0.9536 0.8012 0.8012 0.5761 0.5761 0.5315
0.5315 0.5385 0.4288 0.3831 0.1335 0.3600 0.3342 0.3149 0.3001 0.2771
0.2077 0.2251 0.2578 0.2536 0.2536 0.2403 0.1948 0.1736 0.1724 0.1708
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.76573476
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399814.91296481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76283187
PAW double counting = 62444.79634164 -60824.49399143
entropy T*S EENTRO = 0.00254488
eigenvalues EBANDS = -2655.17697593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08166219 eV
energy without entropy = -417.08420707 energy(sigma->0) = -417.08251048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.4014508E-01 (-0.9585891E-04)
number of electron 674.0000015 magnetization -0.0041808
augmentation part 200.1797242 magnetization 0.0123158
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.266198 electrons x Angstroem
Tr[quadrupol] -14403.410251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002073 eV
added-field ion interaction 15.941932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24516E-01 rms(broyden)= 0.24515E-01
rms(prec ) = 0.33389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
23.5712 10.3999 2.9852 2.8557 2.8557 1.4505 1.4505 1.4753 1.4753 1.2493
1.2493 1.1425 1.1425 1.0123 1.0123 0.8005 0.8005 0.5758 0.5758 0.5886
0.5421 0.5421 0.4482 0.4073 0.1335 0.3604 0.3604 0.3241 0.3082 0.3027
0.2754 0.2077 0.1948 0.2251 0.2551 0.2551 0.2417 0.2400 0.1736 0.1724
0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.59203890
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399814.79660931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72244806
PAW double counting = 62448.16024382 -60827.88539151
entropy T*S EENTRO = 0.00241226
eigenvalues EBANDS = -2649.09176630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12180727 eV
energy without entropy = -417.12421953 energy(sigma->0) = -417.12261135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2844532E-01 (-0.7030074E-04)
number of electron 674.0000015 magnetization -0.0155847
augmentation part 200.1773558 magnetization -0.0062463
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.240196 electrons x Angstroem
Tr[quadrupol] -14403.427129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction 12.234745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19080E-01 rms(broyden)= 0.19080E-01
rms(prec ) = 0.27399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
23.5549 10.9917 3.4913 2.7829 2.7829 1.4499 1.4499 1.5113 1.5113 1.3089
1.3089 1.1991 1.1991 1.0212 1.0212 0.7992 0.7992 0.6851 0.6851 0.5697
0.5697 0.5256 0.5256 0.4339 0.3872 0.3872 0.1335 0.3542 0.3249 0.3131
0.2990 0.2753 0.2077 0.1948 0.2251 0.2568 0.2535 0.2448 0.2388 0.1736
0.1724 0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88523729
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399818.86203393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70438986
PAW double counting = 62445.80845723 -60825.52872234
entropy T*S EENTRO = 0.00245156
eigenvalues EBANDS = -2641.33484906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15025258 eV
energy without entropy = -417.15270414 energy(sigma->0) = -417.15106977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.1299815E-01 (-0.3881236E-04)
number of electron 674.0000015 magnetization 0.0031447
augmentation part 200.1759082 magnetization 0.0094478
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.226636 electrons x Angstroem
Tr[quadrupol] -14403.520487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction 10.867844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78619E-02 rms(broyden)= 0.78605E-02
rms(prec ) = 0.84994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
23.5370 11.3373 3.5967 2.8065 2.8065 1.4499 1.4499 1.6129 1.6129 1.4455
1.4455 1.2238 1.2238 0.9956 0.9956 0.7985 0.7985 0.8077 0.6711 0.5719
0.5719 0.5317 0.5317 0.4350 0.1335 0.3699 0.3699 0.3441 0.3135 0.3135
0.3160 0.3032 0.2762 0.2077 0.1948 0.2251 0.2564 0.2538 0.2450 0.2390
0.1736 0.1724 0.1708 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.51852202
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399822.52104452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70173721
PAW double counting = 62443.90417511 -60823.61918717
entropy T*S EENTRO = 0.00255569
eigenvalues EBANDS = -2636.32482589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16325073 eV
energy without entropy = -417.16580643 energy(sigma->0) = -417.16410263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.6569105E-02 (-0.1999677E-04)
number of electron 674.0000015 magnetization -0.0100185
augmentation part 200.1756150 magnetization -0.0060349
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.224083 electrons x Angstroem
Tr[quadrupol] -14403.885423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001469 eV
added-field ion interaction 16.762686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10106E-01 rms(broyden)= 0.10105E-01
rms(prec ) = 0.13155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
23.6584 10.8206 2.5741 2.2532 2.2532 1.7503 1.7503 1.4671 1.4671 1.1326
1.1326 0.8910 0.8910 0.8249 0.8249 0.6363 0.6363 0.6581 0.6147 0.5434
0.5434 0.0785 0.3759 0.3604 0.3415 0.3205 0.3063 0.3063 0.2949 0.2745
0.2569 0.2538 0.2452 0.2394 0.2103 0.1948 0.1677 0.1708 0.1737 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.41339759
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399824.52306685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70304840
PAW double counting = 62443.33598252 -60823.04935939
entropy T*S EENTRO = 0.00250291
eigenvalues EBANDS = -2640.22714182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16981984 eV
energy without entropy = -417.17232274 energy(sigma->0) = -417.17065414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9557
total energy-change (2. order) : 0.2550618E-02 (-0.8225165E-05)
number of electron 674.0000015 magnetization -0.0202212
augmentation part 200.1754253 magnetization -0.0112248
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.224628 electrons x Angstroem
Tr[quadrupol] -14403.686301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001476 eV
added-field ion interaction 13.452371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68218E-02 rms(broyden)= 0.68209E-02
rms(prec ) = 0.91870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
23.6106 11.4143 2.4724 2.4724 2.4961 1.7590 1.7590 1.4667 1.4667 1.2155
1.2155 0.9006 0.9006 0.8075 0.8075 0.7691 0.6159 0.6159 0.6158 0.6158
0.5621 0.0741 0.4134 0.3798 0.3551 0.3340 0.1677 0.1708 0.1723 0.1737
0.1948 0.2104 0.3211 0.3069 0.2965 0.2393 0.2452 0.2568 0.2539 0.2737
0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.10307465
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399823.61628518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70448636
PAW double counting = 62442.44261001 -60822.14059965
entropy T*S EENTRO = 0.00245907
eigenvalues EBANDS = -2637.83783129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16726922 eV
energy without entropy = -417.16972829 energy(sigma->0) = -417.16808891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8927
total energy-change (2. order) :-0.6762077E-02 (-0.7341476E-05)
number of electron 674.0000015 magnetization -0.0110346
augmentation part 200.1761883 magnetization -0.0017097
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.217627 electrons x Angstroem
Tr[quadrupol] -14403.616636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction 11.085200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73833E-02 rms(broyden)= 0.73832E-02
rms(prec ) = 0.10402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
23.5505 11.8640 2.6968 2.6968 2.4869 1.7996 1.7996 1.4579 1.4579 1.2739
1.2739 0.8874 0.8874 0.9165 0.8274 0.8274 0.6379 0.6379 0.6463 0.6100
0.5620 0.5461 0.0707 0.3823 0.3625 0.3441 0.1677 0.1723 0.1708 0.1737
0.1948 0.2104 0.3212 0.3200 0.3067 0.2952 0.2752 0.2392 0.2452 0.2528
0.2563 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73599477
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399824.50525564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69969064
PAW double counting = 62441.93638887 -60821.63438437
entropy T*S EENTRO = 0.00246897
eigenvalues EBANDS = -2634.58375136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17403130 eV
energy without entropy = -417.17650027 energy(sigma->0) = -417.17485429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8954
total energy-change (2. order) :-0.3693066E-02 (-0.8992583E-05)
number of electron 674.0000015 magnetization -0.0136223
augmentation part 200.1762613 magnetization -0.0081296
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.212315 electrons x Angstroem
Tr[quadrupol] -14403.630332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001319 eV
added-field ion interaction 10.181116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35467E-02 rms(broyden)= 0.35464E-02
rms(prec ) = 0.45976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
23.5408 12.0924 2.8127 2.8127 2.4399 1.7947 1.7947 1.4616 1.4616 1.4444
1.1427 1.1427 0.8872 0.8872 0.8254 0.8254 0.6370 0.6370 0.6971 0.5969
0.5969 0.5570 0.0756 0.4305 0.3800 0.3586 0.1677 0.1723 0.1708 0.1737
0.1948 0.2104 0.3341 0.3200 0.3191 0.3050 0.2916 0.2749 0.2389 0.2566
0.2542 0.2451 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.83197728
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399825.88289624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70013930
PAW double counting = 62441.44934444 -60821.14328843
entropy T*S EENTRO = 0.00247086
eigenvalues EBANDS = -2632.31028838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17772436 eV
energy without entropy = -417.18019523 energy(sigma->0) = -417.17854798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7971
total energy-change (2. order) :-0.1473145E-02 (-0.3418200E-05)
number of electron 674.0000015 magnetization -0.0187533
augmentation part 200.1761562 magnetization -0.0138280
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.209409 electrons x Angstroem
Tr[quadrupol] -14403.623366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction 9.416983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19492E-02 rms(broyden)= 0.19489E-02
rms(prec ) = 0.23103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
23.5268 12.2541 3.3464 2.6640 2.0751 2.0751 1.7756 1.7756 1.4681 1.4681
1.1562 1.1562 0.8759 0.8759 0.8161 0.8161 0.8728 0.6335 0.6335 0.6256
0.6123 0.5729 0.5569 0.0752 0.3936 0.3630 0.3429 0.3429 0.1677 0.1708
0.1723 0.1737 0.1948 0.2103 0.3219 0.2977 0.3041 0.3041 0.2751 0.2391
0.2566 0.2541 0.2433 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06788028
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399826.67248732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70054656
PAW double counting = 62441.28973559 -60820.98223188
entropy T*S EENTRO = 0.00248300
eigenvalues EBANDS = -2630.75994055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17919751 eV
energy without entropy = -417.18168050 energy(sigma->0) = -417.18002517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7138
total energy-change (2. order) :-0.9774763E-03 (-0.1719331E-05)
number of electron 674.0000015 magnetization -0.0229598
augmentation part 200.1762410 magnetization -0.0170397
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.207830 electrons x Angstroem
Tr[quadrupol] -14403.639749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction 9.345973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15284E-02 rms(broyden)= 0.15282E-02
rms(prec ) = 0.16145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
19.1243 11.1198 2.9017 2.6145 1.8216 1.8216 2.0971 1.6057 1.1741 1.1741
0.8563 0.8563 0.9107 0.9107 0.8054 0.8054 0.6495 0.5538 0.5538 0.5463
0.0652 0.4615 0.3820 0.3717 0.3412 0.1944 0.1677 0.1708 0.1723 0.1737
0.3224 0.3042 0.2980 0.2291 0.2769 0.2682 0.2547 0.2511 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99688979
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399827.22050042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70080864
PAW double counting = 62441.48321797 -60821.17737699
entropy T*S EENTRO = 0.00249674
eigenvalues EBANDS = -2630.14052752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18017498 eV
energy without entropy = -417.18267172 energy(sigma->0) = -417.18100723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6714
total energy-change (2. order) :-0.5742410E-03 (-0.1026968E-05)
number of electron 674.0000015 magnetization -0.0153270
augmentation part 200.1762625 magnetization -0.0083912
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.206707 electrons x Angstroem
Tr[quadrupol] -14403.717980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction 10.528928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13640E-02 rms(broyden)= 0.13638E-02
rms(prec ) = 0.15066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
19.0816 11.3115 3.1147 2.5123 1.7608 1.7608 1.9611 1.9611 1.2485 1.2485
1.0532 0.8953 0.8953 0.8909 0.8909 0.6922 0.6922 0.5897 0.5897 0.0595
0.5294 0.5294 0.3971 0.3762 0.3465 0.1943 0.1677 0.1708 0.1722 0.1737
0.3266 0.3067 0.3067 0.2290 0.2807 0.2771 0.2701 0.2442 0.2442 0.2509
0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.17985783
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399827.74556720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70157191
PAW double counting = 62441.50905404 -60821.20368496
entropy T*S EENTRO = 0.00249435
eigenvalues EBANDS = -2630.79929199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18074922 eV
energy without entropy = -417.18324357 energy(sigma->0) = -417.18158067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.3702888E-03 (-0.5820092E-06)
number of electron 674.0000015 magnetization -0.0114833
augmentation part 200.1760396 magnetization -0.0065946
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.205945 electrons x Angstroem
Tr[quadrupol] -14403.759159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction 11.104573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93455E-03 rms(broyden)= 0.93427E-03
rms(prec ) = 0.10631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
18.9708 11.5755 3.4801 1.7820 1.7820 2.3493 2.1040 2.1040 1.3725 1.3725
1.0726 0.8672 0.8672 0.9213 0.9213 0.7191 0.7191 0.6054 0.6054 0.6007
0.5224 0.0610 0.4364 0.3766 0.3766 0.1944 0.1677 0.1708 0.1722 0.1737
0.3433 0.3265 0.3049 0.3049 0.2324 0.2771 0.2742 0.2430 0.2430 0.2520
0.2520 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.75551265
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.14972028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70239426
PAW double counting = 62441.66435588 -60821.35996624
entropy T*S EENTRO = 0.00249299
eigenvalues EBANDS = -2630.97100558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18111951 eV
energy without entropy = -417.18361250 energy(sigma->0) = -417.18195051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5297
total energy-change (2. order) :-0.2660325E-03 (-0.4367288E-06)
number of electron 674.0000015 magnetization -0.0074920
augmentation part 200.1759797 magnetization -0.0038789
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.205538 electrons x Angstroem
Tr[quadrupol] -14403.764395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001236 eV
added-field ion interaction 11.082625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73532E-03 rms(broyden)= 0.73499E-03
rms(prec ) = 0.88627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
18.9328 11.6278 3.5811 1.8217 1.8217 2.2463 2.2463 2.2481 1.4575 1.4575
1.1063 0.9654 0.9654 0.8575 0.8575 0.7396 0.7396 0.6838 0.6015 0.6015
0.0586 0.5268 0.5107 0.3958 0.3733 0.3569 0.1677 0.1737 0.1708 0.1721
0.1944 0.2057 0.3257 0.3161 0.3042 0.3005 0.2771 0.2736 0.2589 0.2528
0.2431 0.2448 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73356979
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.41623959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70292119
PAW double counting = 62441.74961565 -60821.44619927
entropy T*S EENTRO = 0.00249523
eigenvalues EBANDS = -2630.68236536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18138554 eV
energy without entropy = -417.18388078 energy(sigma->0) = -417.18221729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4531
total energy-change (2. order) :-0.1018268E-03 (-0.2128187E-06)
number of electron 674.0000015 magnetization -0.0057275
augmentation part 200.1759217 magnetization -0.0032605
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.205660 electrons x Angstroem
Tr[quadrupol] -14403.763735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 11.089208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44280E-03 rms(broyden)= 0.44226E-03
rms(prec ) = 0.51926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
18.9561 11.6599 3.6251 1.8338 1.8338 2.3107 2.3107 2.1871 1.4935 1.4935
1.1821 0.9787 0.9787 0.8558 0.8558 0.7336 0.7336 0.7177 0.0594 0.6361
0.5717 0.5327 0.5066 0.5066 0.3906 0.3736 0.1677 0.1737 0.1708 0.1722
0.1945 0.2035 0.3510 0.3227 0.3227 0.3025 0.3025 0.2744 0.2771 0.2442
0.2442 0.2527 0.2494 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.74015126
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.49985585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70308398
PAW double counting = 62441.80527413 -60821.50256300
entropy T*S EENTRO = 0.00248985
eigenvalues EBANDS = -2630.60488455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18148737 eV
energy without entropy = -417.18397722 energy(sigma->0) = -417.18231732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.4087709E-04 (-0.8266203E-07)
number of electron 674.0000015 magnetization -0.0048047
augmentation part 200.1759026 magnetization -0.0028313
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.205785 electrons x Angstroem
Tr[quadrupol] -14403.762376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001239 eV
added-field ion interaction 11.095985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32254E-03 rms(broyden)= 0.32181E-03
rms(prec ) = 0.36517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
12.2964 10.4445 3.1629 2.1753 2.1753 2.1955 1.4885 1.4885 1.2386 1.2386
1.0461 1.0461 0.8592 0.8592 0.8529 0.6545 0.6545 0.6243 0.5713 0.5713
0.0581 0.4124 0.3977 0.3568 0.1677 0.1739 0.1707 0.1723 0.2196 0.3272
0.3183 0.3084 0.2955 0.2832 0.2754 0.2653 0.2424 0.2535 0.2500 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.74692602
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.51883442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70311945
PAW double counting = 62441.80514998 -60821.50259388
entropy T*S EENTRO = 0.00248798
eigenvalues EBANDS = -2630.59260018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18152825 eV
energy without entropy = -417.18401623 energy(sigma->0) = -417.18235757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.8255932E-04 (-0.1068913E-06)
number of electron 674.0000015 magnetization -0.0026228
augmentation part 200.1758918 magnetization -0.0009528
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.205913 electrons x Angstroem
Tr[quadrupol] -14403.760352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001240 eV
added-field ion interaction 11.102896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27874E-03 rms(broyden)= 0.27789E-03
rms(prec ) = 0.29756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
12.3025 10.5543 3.3101 2.4862 2.4862 2.1186 1.3964 1.3964 1.6611 1.1703
1.1703 0.9608 0.9608 0.8297 0.8297 0.6922 0.6922 0.6394 0.5800 0.5457
0.5457 0.0568 0.4051 0.3983 0.3541 0.1677 0.1739 0.1723 0.1708 0.3273
0.3159 0.3102 0.2206 0.2860 0.2723 0.2764 0.2614 0.2529 0.2428 0.2486
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.75383532
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.54323374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70312375
PAW double counting = 62441.75506129 -60821.45239444
entropy T*S EENTRO = 0.00248627
eigenvalues EBANDS = -2630.57530607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18161081 eV
energy without entropy = -417.18409708 energy(sigma->0) = -417.18243957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3956
total energy-change (2. order) :-0.4425105E-04 (-0.1200172E-06)
number of electron 674.0000015 magnetization -0.0011949
augmentation part 200.1758749 magnetization -0.0001309
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205973 electrons x Angstroem
Tr[quadrupol] -14403.790281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction 11.720672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19922E-03 rms(broyden)= 0.19803E-03
rms(prec ) = 0.22263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
12.3355 10.6010 3.7569 2.6291 2.6291 2.1514 1.8466 1.3868 1.3868 1.1931
1.1931 0.9895 0.9895 0.8316 0.8316 0.7287 0.7287 0.0555 0.6523 0.5868
0.5540 0.5540 0.4023 0.4006 0.1677 0.1739 0.1723 0.1708 0.3540 0.2207
0.3331 0.3264 0.3138 0.3048 0.2856 0.2761 0.2700 0.2604 0.2528 0.2489
0.2432 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37161143
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.59735472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70327505
PAW double counting = 62441.73774656 -60821.43501860
entropy T*S EENTRO = 0.00248660
eigenvalues EBANDS = -2631.13921819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18165506 eV
energy without entropy = -417.18414165 energy(sigma->0) = -417.18248392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.2443068E-04 (-0.6738859E-07)
number of electron 674.0000015 magnetization -0.0009142
augmentation part 200.1758597 magnetization -0.0002303
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.206132 electrons x Angstroem
Tr[quadrupol] -14403.789640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction 11.729709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15419E-03 rms(broyden)= 0.15266E-03
rms(prec ) = 0.18958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
12.4909 10.7403 4.0748 2.6823 2.6823 2.1516 1.8353 1.4238 1.4238 1.2536
1.2536 0.9850 0.9850 0.8254 0.8254 0.7426 0.6708 0.6708 0.6566 0.0541
0.5875 0.5245 0.5245 0.3988 0.3948 0.3538 0.1676 0.1738 0.1723 0.1708
0.2076 0.3268 0.3196 0.3088 0.2333 0.2864 0.2850 0.2760 0.2596 0.2548
0.2466 0.2521 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38064609
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.63667951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70337692
PAW double counting = 62441.71467532 -60821.41177996
entropy T*S EENTRO = 0.00248392
eigenvalues EBANDS = -2631.10921908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18167949 eV
energy without entropy = -417.18416341 energy(sigma->0) = -417.18250746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2793
total energy-change (2. order) :-0.1430356E-04 (-0.2664661E-07)
number of electron 674.0000015 magnetization -0.0009883
augmentation part 200.1758638 magnetization -0.0004632
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.206219 electrons x Angstroem
Tr[quadrupol] -14403.788717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 11.734654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11454E-03 rms(broyden)= 0.11248E-03
rms(prec ) = 0.14228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
12.7276 10.8475 4.3403 2.7096 2.7096 2.2038 1.4213 1.4213 1.7755 1.7755
1.0542 1.0542 0.8004 0.8004 0.9598 0.9598 0.0537 0.6908 0.6908 0.5995
0.5995 0.5939 0.5939 0.4223 0.3934 0.1912 0.1676 0.1708 0.1720 0.1738
0.3692 0.3531 0.2153 0.3226 0.3226 0.3090 0.2868 0.2789 0.2761 0.2596
0.2534 0.2447 0.2467 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38559040
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.64953240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70339075
PAW double counting = 62441.69978671 -60821.39685548
entropy T*S EENTRO = 0.00248535
eigenvalues EBANDS = -2631.10137595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18169379 eV
energy without entropy = -417.18417914 energy(sigma->0) = -417.18252224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.3017746E-04 (-0.1811236E-07)
number of electron 674.0000015 magnetization -0.0007498
augmentation part 200.1758687 magnetization -0.0003042
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206268 electrons x Angstroem
Tr[quadrupol] -14403.818503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction 12.352863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78120E-04 rms(broyden)= 0.75067E-04
rms(prec ) = 0.81909E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
12.0170 8.4218 4.3711 2.4808 2.4808 2.1093 2.1093 1.4995 0.7763 0.7763
1.0365 1.0365 0.9393 0.9393 0.0539 0.5834 0.5834 0.6874 0.6258 0.6258
0.5643 0.5643 0.3994 0.3554 0.3554 0.1830 0.1676 0.1725 0.1709 0.3219
0.3219 0.3076 0.2192 0.2867 0.2784 0.2752 0.2553 0.2503 0.2447 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.00379853
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.65265023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70335030
PAW double counting = 62441.67936714 -60821.37633573
entropy T*S EENTRO = 0.00248535
eigenvalues EBANDS = -2631.71655615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18172397 eV
energy without entropy = -417.18420932 energy(sigma->0) = -417.18255242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.1670515E-04 (-0.7615713E-08)
number of electron 674.0000015 magnetization -0.0004483
augmentation part 200.1758614 magnetization -0.0001264
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206308 electrons x Angstroem
Tr[quadrupol] -14403.817765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction 12.355278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70425E-04 rms(broyden)= 0.67025E-04
rms(prec ) = 0.73898E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
12.0333 8.5088 4.7321 2.5295 2.5295 2.2439 2.2439 1.5084 1.0675 1.0675
0.8012 0.8012 0.9531 0.9531 0.7007 0.5944 0.5944 0.6260 0.6260 0.5683
0.5683 0.0542 0.4157 0.4030 0.3545 0.3545 0.1830 0.1724 0.1708 0.1676
0.2117 0.3207 0.3157 0.3030 0.2810 0.2783 0.2591 0.2568 0.2447 0.2461
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.00621308
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.66176709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70335260
PAW double counting = 62441.68468997 -60821.38167541
entropy T*S EENTRO = 0.00248494
eigenvalues EBANDS = -2631.70985559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18174068 eV
energy without entropy = -417.18422562 energy(sigma->0) = -417.18256899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.1258573E-04 (-0.1542426E-07)
number of electron 674.0000015 magnetization -0.0006163
augmentation part 200.1758501 magnetization -0.0004004
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.206347 electrons x Angstroem
Tr[quadrupol] -14403.848015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 12.973247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68478E-04 rms(broyden)= 0.64975E-04
rms(prec ) = 0.79983E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
12.1046 9.0603 4.7673 2.4950 2.4950 2.4789 2.2527 1.4972 1.3818 1.0808
0.7860 0.7860 0.9477 0.9477 0.8082 0.8082 0.0543 0.5635 0.5635 0.6404
0.6207 0.5941 0.5215 0.3999 0.3539 0.3539 0.1676 0.1724 0.1708 0.1802
0.1897 0.3180 0.3180 0.3101 0.2270 0.2851 0.2780 0.2754 0.2557 0.2452
0.2462 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.62418135
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.66811761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70336053
PAW double counting = 62441.68117896 -60821.37812245
entropy T*S EENTRO = 0.00248491
eigenvalues EBANDS = -2632.32153576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18175326 eV
energy without entropy = -417.18423817 energy(sigma->0) = -417.18258157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.1509590E-04 (-0.6489893E-08)
number of electron 674.0000015 magnetization -0.0003692
augmentation part 200.1758486 magnetization -0.0001619
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.206353 electrons x Angstroem
Tr[quadrupol] -14403.847624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 12.973647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44159E-04 rms(broyden)= 0.38506E-04
rms(prec ) = 0.41787E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
12.0962 9.0651 5.3362 3.0279 2.4857 2.4857 2.1795 1.6890 1.5384 1.0780
0.7856 0.7856 0.9622 0.9622 0.9523 0.6741 0.6741 0.5814 0.5814 0.6356
0.6006 0.6006 0.0539 0.4286 0.3990 0.3544 0.3544 0.1674 0.1772 0.1727
0.1708 0.1886 0.2113 0.3183 0.3183 0.3055 0.2764 0.2764 0.2761 0.2549
0.2511 0.2451 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.62458123
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.68630123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70336872
PAW double counting = 62441.68970672 -60821.38673624
entropy T*S EENTRO = 0.00248524
eigenvalues EBANDS = -2632.30368960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18176836 eV
energy without entropy = -417.18425360 energy(sigma->0) = -417.18259677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2539
total energy-change (2. order) :-0.1505402E-04 (-0.1407776E-07)
number of electron 674.0000015 magnetization -0.0006498
augmentation part 200.1758459 magnetization -0.0005276
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206393 electrons x Angstroem
Tr[quadrupol] -14403.815616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 12.360333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34822E-04 rms(broyden)= 0.27301E-04
rms(prec ) = 0.31684E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
12.1012 9.0852 5.7197 3.4288 2.5240 2.5240 2.1787 1.9186 1.5205 1.1045
1.1045 0.7841 0.7841 0.9892 0.9299 0.7532 0.6978 0.6978 0.5818 0.5818
0.6049 0.6049 0.5825 0.0539 0.3979 0.3831 0.3594 0.1674 0.1760 0.1708
0.1728 0.1874 0.2046 0.3478 0.3186 0.3164 0.3039 0.2790 0.2775 0.2667
0.2549 0.2511 0.2447 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01126731
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.70040081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70339817
PAW double counting = 62441.69828170 -60821.39535785
entropy T*S EENTRO = 0.00248502
eigenvalues EBANDS = -2631.67627376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18178341 eV
energy without entropy = -417.18426844 energy(sigma->0) = -417.18261175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2407
total energy-change (2. order) :-0.1074357E-04 (-0.9281523E-08)
number of electron 674.0000015 magnetization -0.0005112
augmentation part 200.1758452 magnetization -0.0003386
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.206384 electrons x Angstroem
Tr[quadrupol] -14403.659033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 9.280966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33412E-04 rms(broyden)= 0.25478E-04
rms(prec ) = 0.27227E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
11.4255 5.5259 3.8960 2.6241 2.5236 2.0778 2.0778 1.3895 1.1815 1.1815
0.9948 0.9948 0.8999 0.8022 0.6864 0.6864 0.7009 0.0383 0.6193 0.6072
0.5394 0.4669 0.4495 0.3968 0.3574 0.1674 0.1708 0.1808 0.1859 0.2102
0.3207 0.3207 0.3148 0.2856 0.2811 0.2717 0.2591 0.2422 0.2451 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.93189981
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.70544435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70339409
PAW double counting = 62441.69773485 -60821.39482840
entropy T*S EENTRO = 0.00248537
eigenvalues EBANDS = -2628.59185234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18179416 eV
energy without entropy = -417.18427953 energy(sigma->0) = -417.18262261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2189
total energy-change (2. order) :-0.3470035E-05 (-0.3097889E-08)
number of electron 674.0000015 magnetization -0.0005112
augmentation part 200.1758452 magnetization -0.0003386
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.206339 electrons x Angstroem
Tr[quadrupol] -14403.627505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction 8.663269 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31420394
Ewald energy TEWEN = 349999.22418350
-Hartree energ DENC = -399828.70550096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70340355
PAW double counting = 62441.69843310 -60821.39552492
entropy T*S EENTRO = 0.00248487
eigenvalues EBANDS = -2627.97411402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18179763 eV
energy without entropy = -417.18428250 energy(sigma->0) = -417.18262592
--------------------------------------------------------------------------------------------------------
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 -74.0075 2 -74.0061 3 -74.0082 4 -74.0041 5 -74.0027
6 -73.9867 7 -74.0046 8 -74.0024 9 -73.9879 10 -74.0031
11 -74.0049 12 -74.0040 13 -73.9874 14 -74.0020 15 -74.0024
16 -73.9871 17 -74.5107 18 -74.5033 19 -74.5110 20 -74.4945
21 -74.5090 22 -74.4954 23 -74.5047 24 -74.4746 25 -74.5098
26 -74.5124 27 -74.4965 28 -74.4816 29 -74.5248 30 -74.5195
31 -74.4774 32 -74.5204 33 -74.4764 34 -74.4677 35 -74.4891
36 -74.4798 37 -74.4774 38 -74.4828 39 -74.4834 40 -74.4773
41 -74.4777 42 -74.4870 43 -74.4841 44 -74.4829 45 -74.4812
46 -74.4868 47 -74.4833 48 -74.4750 49 -74.0227 50 -73.9534
51 -74.2913 52 -73.9610 53 -73.9560 54 -73.9757 55 -73.9503
56 -73.9909 57 -73.9546 58 -73.9558 59 -73.9714 60 -73.9851
61 -73.9848 62 -73.9691 63 -73.9919 64 -73.9843 65 -41.4943
66 -41.2471 67 -40.0249 68 -40.8049 69 -78.1477 70 -77.3307
71 -75.7405 72 -76.1379 73 -94.1622
E-fermi : -0.3151 XC(G=0): -5.1575 alpha+bet : -5.3709
Fermi energy: -0.3151158516
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3115 1.00000
2 -22.6265 1.00000
3 -21.6612 1.00000
4 -20.5917 1.00000
5 -10.3405 1.00000
6 -10.1329 1.00000
7 -9.9405 1.00000
8 -9.6687 1.00000
9 -8.5900 1.00000
10 -8.1115 1.00000
11 -8.1061 1.00000
12 -8.1045 1.00000
13 -8.1008 1.00000
14 -8.0945 1.00000
15 -8.0933 1.00000
16 -7.8005 1.00000
17 -7.4608 1.00000
18 -7.4096 1.00000
19 -7.2015 1.00000
20 -7.1706 1.00000
21 -7.1665 1.00000
22 -7.1161 1.00000
23 -7.0275 1.00000
24 -7.0253 1.00000
25 -7.0244 1.00000
26 -7.0198 1.00000
27 -7.0175 1.00000
28 -7.0157 1.00000
29 -7.0145 1.00000
30 -7.0124 1.00000
31 -6.8581 1.00000
32 -6.5659 1.00000
33 -6.5620 1.00000
34 -6.5562 1.00000
35 -6.2902 1.00000
36 -6.2715 1.00000
37 -6.2708 1.00000
38 -6.2690 1.00000
39 -6.2606 1.00000
40 -6.2582 1.00000
41 -6.2563 1.00000
42 -6.2543 1.00000
43 -6.2521 1.00000
44 -6.2514 1.00000
45 -6.2510 1.00000
46 -6.2487 1.00000
47 -6.2482 1.00000
48 -6.2459 1.00000
49 -6.2446 1.00000
50 -6.2286 1.00000
51 -6.1657 1.00000
52 -6.1638 1.00000
53 -6.1592 1.00000
54 -6.1161 1.00000
55 -6.1146 1.00000
56 -6.1044 1.00000
57 -6.1004 1.00000
58 -6.0959 1.00000
59 -6.0925 1.00000
60 -6.0661 1.00000
61 -5.9532 1.00000
62 -5.9042 1.00000
63 -5.9009 1.00000
64 -5.8991 1.00000
65 -5.8938 1.00000
66 -5.8854 1.00000
67 -5.8210 1.00000
68 -5.7804 1.00000
69 -5.7772 1.00000
70 -5.7732 1.00000
71 -5.7713 1.00000
72 -5.7699 1.00000
73 -5.7288 1.00000
74 -5.4360 1.00000
75 -5.4271 1.00000
76 -5.4251 1.00000
77 -5.4238 1.00000
78 -5.4223 1.00000
79 -5.4199 1.00000
80 -5.3667 1.00000
81 -5.3439 1.00000
82 -5.3390 1.00000
83 -5.2816 1.00000
84 -5.2738 1.00000
85 -5.2703 1.00000
86 -5.2700 1.00000
87 -5.2693 1.00000
88 -5.2511 1.00000
89 -5.2345 1.00000
90 -5.2336 1.00000
91 -5.2292 1.00000
92 -5.2262 1.00000
93 -5.2219 1.00000
94 -5.2191 1.00000
95 -4.9648 1.00000
96 -4.8408 1.00000
97 -4.8284 1.00000
98 -4.8258 1.00000
99 -4.8220 1.00000
100 -4.8163 1.00000
101 -4.7915 1.00000
102 -4.7705 1.00000
103 -4.7689 1.00000
104 -4.7630 1.00000
105 -4.7608 1.00000
106 -4.7584 1.00000
107 -4.7573 1.00000
108 -4.7561 1.00000
109 -4.7518 1.00000
110 -4.7517 1.00000
111 -4.7478 1.00000
112 -4.7441 1.00000
113 -4.7100 1.00000
114 -4.6217 1.00000
115 -4.6152 1.00000
116 -4.6115 1.00000
117 -4.6086 1.00000
118 -4.6071 1.00000
119 -4.5467 1.00000
120 -4.4150 1.00000
121 -4.3424 1.00000
122 -4.3320 1.00000
123 -4.3278 1.00000
124 -4.3235 1.00000
125 -4.3204 1.00000
126 -4.3170 1.00000
127 -4.3138 1.00000
128 -4.3129 1.00000
129 -4.2642 1.00000
130 -4.2281 1.00000
131 -4.2228 1.00000
132 -4.2096 1.00000
133 -4.1790 1.00000
134 -4.1741 1.00000
135 -4.1619 1.00000
136 -4.1606 1.00000
137 -4.1569 1.00000
138 -4.1557 1.00000
139 -4.1311 1.00000
140 -4.0224 1.00000
141 -4.0136 1.00000
142 -4.0094 1.00000
143 -4.0056 1.00000
144 -4.0031 1.00000
145 -3.9978 1.00000
146 -3.9947 1.00000
147 -3.9911 1.00000
148 -3.9724 1.00000
149 -3.8852 1.00000
150 -3.8832 1.00000
151 -3.7910 1.00000
152 -3.7874 1.00000
153 -3.7826 1.00000
154 -3.7811 1.00000
155 -3.7766 1.00000
156 -3.7595 1.00000
157 -3.7033 1.00000
158 -3.6961 1.00000
159 -3.6925 1.00000
160 -3.5511 1.00000
161 -3.5361 1.00000
162 -3.5354 1.00000
163 -3.5327 1.00000
164 -3.5301 1.00000
165 -3.5212 1.00000
166 -3.4603 1.00000
167 -3.4487 1.00000
168 -3.4426 1.00000
169 -3.4401 1.00000
170 -3.4293 1.00000
171 -3.4240 1.00000
172 -3.4200 1.00000
173 -3.4175 1.00000
174 -3.3742 1.00000
175 -3.3702 1.00000
176 -3.3586 1.00000
177 -3.3491 1.00000
178 -3.3441 1.00000
179 -3.3416 1.00000
180 -3.3410 1.00000
181 -3.3384 1.00000
182 -3.3360 1.00000
183 -3.3349 1.00000
184 -3.3324 1.00000
185 -3.3305 1.00000
186 -3.3278 1.00000
187 -3.3240 1.00000
188 -3.3234 1.00000
189 -3.3174 1.00000
190 -3.3160 1.00000
191 -3.3134 1.00000
192 -3.3116 1.00000
193 -3.3000 1.00000
194 -3.2481 1.00000
195 -3.2006 1.00000
196 -3.1995 1.00000
197 -3.1913 1.00000
198 -3.1873 1.00000
199 -3.1854 1.00000
200 -3.1806 1.00000
201 -3.1392 1.00000
202 -3.1384 1.00000
203 -3.1302 1.00000
204 -3.1223 1.00000
205 -3.1169 1.00000
206 -3.0939 1.00000
207 -3.0832 1.00000
208 -3.0422 1.00000
209 -3.0385 1.00000
210 -3.0363 1.00000
211 -3.0164 1.00000
212 -3.0135 1.00000
213 -3.0098 1.00000
214 -2.9932 1.00000
215 -2.9715 1.00000
216 -2.9192 1.00000
217 -2.7471 1.00000
218 -2.6373 1.00000
219 -2.6327 1.00000
220 -2.6317 1.00000
221 -2.6305 1.00000
222 -2.6278 1.00000
223 -2.6226 1.00000
224 -2.5579 1.00000
225 -2.5560 1.00000
226 -2.5536 1.00000
227 -2.5501 1.00000
228 -2.5496 1.00000
229 -2.5458 1.00000
230 -2.5295 1.00000
231 -2.5257 1.00000
232 -2.5207 1.00000
233 -2.4471 1.00000
234 -2.4378 1.00000
235 -2.4124 1.00000
236 -2.3714 1.00000
237 -2.3671 1.00000
238 -2.3610 1.00000
239 -2.3595 1.00000
240 -2.3571 1.00000
241 -2.3478 1.00000
242 -2.2770 1.00000
243 -2.2598 1.00000
244 -2.2556 1.00000
245 -2.2510 1.00000
246 -2.2488 1.00000
247 -2.1546 1.00000
248 -1.9952 1.00000
249 -1.9871 1.00000
250 -1.9840 1.00000
251 -1.9657 1.00000
252 -1.9650 1.00000
253 -1.9633 1.00000
254 -1.9146 1.00000
255 -1.9007 1.00000
256 -1.8948 1.00000
257 -1.8842 1.00000
258 -1.8724 1.00000
259 -1.8682 1.00000
260 -1.8665 1.00000
261 -1.8652 1.00000
262 -1.8352 1.00000
263 -1.8341 1.00000
264 -1.8316 1.00000
265 -1.8293 1.00000
266 -1.8282 1.00000
267 -1.8228 1.00000
268 -1.6906 1.00000
269 -1.6873 1.00000
270 -1.6788 1.00000
271 -1.6784 1.00000
272 -1.6646 1.00000
273 -1.6480 1.00000
274 -1.6459 1.00000
275 -1.6026 1.00000
276 -1.5911 1.00000
277 -1.5864 1.00000
278 -1.5828 1.00000
279 -1.5632 1.00000
280 -1.5434 1.00000
281 -1.5420 1.00000
282 -1.5335 1.00000
283 -1.5297 1.00000
284 -1.5277 1.00000
285 -1.5255 1.00000
286 -1.5205 1.00000
287 -1.4139 1.00000
288 -1.3969 1.00000
289 -1.3966 1.00000
290 -1.3835 1.00000
291 -1.3809 1.00000
292 -1.3773 1.00000
293 -1.3749 1.00000
294 -1.3459 1.00000
295 -1.2795 1.00000
296 -1.2752 1.00000
297 -1.2630 1.00000
298 -1.0884 1.00000
299 -1.0833 1.00000
300 -1.0566 1.00000
301 -0.8864 1.00000
302 -0.8774 1.00000
303 -0.8563 1.00000
304 -0.8501 1.00000
305 -0.8474 1.00000
306 -0.8439 1.00000
307 -0.8023 1.00000
308 -0.8001 1.00000
309 -0.7667 1.00000
310 -0.6625 1.00000
311 -0.6557 1.00000
312 -0.6523 1.00000
313 -0.6467 1.00000
314 -0.6441 1.00000
315 -0.5795 1.00000
316 -0.5514 1.00000
317 -0.5421 1.00000
318 -0.4786 1.00002
319 -0.4540 1.00031
320 -0.4518 1.00038
321 -0.4443 1.00079
322 -0.3474 0.93963
323 -0.3374 0.83899
324 -0.2927 0.15937
325 -0.2898 0.12629
326 -0.2757 0.01314
327 -0.2743 0.00576
328 -0.2727 -0.00128
329 -0.2704 -0.01029
330 -0.2701 -0.01143
331 -0.2668 -0.02129
332 -0.2643 -0.02675
333 -0.2635 -0.02809
334 -0.2623 -0.03003
335 -0.2440 -0.03089
336 -0.2266 -0.01558
337 -0.2237 -0.01336
338 -0.2211 -0.01156
339 -0.0742 -0.00000
340 -0.0704 -0.00000
341 -0.0580 -0.00000
342 -0.0500 -0.00000
343 -0.0478 -0.00000
344 -0.0448 -0.00000
345 -0.0411 -0.00000
346 -0.0408 -0.00000
347 -0.0225 -0.00000
348 -0.0210 -0.00000
349 -0.0169 -0.00000
350 -0.0131 -0.00000
351 -0.0107 -0.00000
352 -0.0080 -0.00000
353 0.1246 -0.00000
354 0.2464 -0.00000
355 0.2487 -0.00000
356 0.2529 -0.00000
357 0.2743 -0.00000
358 0.2761 -0.00000
359 0.2866 -0.00000
360 0.3886 -0.00000
361 0.6224 -0.00000
362 0.6266 -0.00000
363 0.6797 -0.00000
364 1.7367 0.00000
365 1.7378 0.00000
366 1.7395 0.00000
367 1.7419 0.00000
368 1.7430 0.00000
369 1.7437 0.00000
370 1.9625 0.00000
371 2.0230 0.00000
372 2.0524 0.00000
373 2.0608 0.00000
374 2.0745 0.00000
375 2.0779 0.00000
376 2.0867 0.00000
377 2.0920 0.00000
378 2.2148 0.00000
379 2.2559 0.00000
380 2.2597 0.00000
381 2.2692 0.00000
382 2.2760 0.00000
383 2.2817 0.00000
384 2.3113 0.00000
385 2.4081 0.00000
386 2.4112 0.00000
387 2.4469 0.00000
388 2.5428 0.00000
389 2.7555 0.00000
390 2.7621 0.00000
391 2.7678 0.00000
392 3.3620 0.00000
393 3.3868 0.00000
394 3.3915 0.00000
395 3.3988 0.00000
396 3.4144 0.00000
397 3.4999 0.00000
398 4.1018 0.00000
399 4.1862 0.00000
400 4.2685 0.00000
401 4.3696 0.00000
402 4.3949 0.00000
403 4.4621 0.00000
404 4.6625 0.00000
405 5.1491 0.00000
406 5.2097 0.00000
407 5.2148 0.00000
408 5.2345 0.00000
409 5.2640 0.00000
410 5.2722 0.00000
411 5.3056 0.00000
412 5.3624 0.00000
413 5.4741 0.00000
414 5.6239 0.00000
415 5.6464 0.00000
416 5.7088 0.00000
417 5.7471 0.00000
418 5.7780 0.00000
419 5.7998 0.00000
420 5.9217 0.00000
421 5.9615 0.00000
422 6.0489 0.00000
423 6.0906 0.00000
424 6.2131 0.00000
425 6.2541 0.00000
426 6.3005 0.00000
427 6.3266 0.00000
428 6.3739 0.00000
429 6.4082 0.00000
430 6.5793 0.00000
431 6.6998 0.00000
432 6.7890 0.00000
433 6.8046 0.00000
434 6.8540 0.00000
435 6.8874 0.00000
436 6.9363 0.00000
437 7.0345 0.00000
438 7.0568 0.00000
439 7.0685 0.00000
440 7.0787 0.00000
441 7.1673 0.00000
442 7.2166 0.00000
443 7.2784 0.00000
444 7.3483 0.00000
445 7.3744 0.00000
446 7.4201 0.00000
447 7.4602 0.00000
448 7.5088 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3114 1.00000
2 -22.6263 1.00000
3 -21.6610 1.00000
4 -20.5916 1.00000
5 -10.3402 1.00000
6 -10.1328 1.00000
7 -9.6988 1.00000
8 -9.6670 1.00000
9 -9.0176 1.00000
10 -8.4098 1.00000
11 -8.4068 1.00000
12 -8.3506 1.00000
13 -7.8169 1.00000
14 -7.6966 1.00000
15 -7.5187 1.00000
16 -7.5160 1.00000
17 -7.3874 1.00000
18 -7.2262 1.00000
19 -7.2118 1.00000
20 -7.1820 1.00000
21 -7.1804 1.00000
22 -7.1761 1.00000
23 -7.0244 1.00000
24 -6.9996 1.00000
25 -6.9511 1.00000
26 -6.9271 1.00000
27 -6.8407 1.00000
28 -6.8369 1.00000
29 -6.8001 1.00000
30 -6.7759 1.00000
31 -6.7687 1.00000
32 -6.6783 1.00000
33 -6.6677 1.00000
34 -6.6332 1.00000
35 -6.5591 1.00000
36 -6.5548 1.00000
37 -6.5415 1.00000
38 -6.4515 1.00000
39 -6.4388 1.00000
40 -6.4356 1.00000
41 -6.4165 1.00000
42 -6.4116 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67312
E6 (eV) : -19.9048
E8 (eV) : -17.7683
% 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 385581.49028384806.23299************ -214.41953 355.55963 157.58457
Hartree395723.28497395121.35658************ -79.43614 230.32477 188.67962
E(xc) -2991.86338 -2992.62730 -3011.21549 -0.52351 0.45256 -0.18139
Local ************************799228.60529 264.60754 -577.22564 -357.69386
n-local 311.75586 311.19042 249.19177 -0.80549 0.99003 -1.05970
augment 3336.27193 3337.50066 3449.07749 1.35560 -0.90346 0.66263
Kinetic 9859.50574 9866.31150 10171.33154 28.37436 -7.98113 12.33371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64273 -39.57818 -26.56840 -0.00056 -0.01924 -0.03441
-------------------------------------------------------------------------------------
Total -62.45685 -61.04358 9.39412 -0.84772 1.19751 0.29118
in kB -32.35621 -31.62405 4.86669 -0.43917 0.62038 0.15085
external pressure = -19.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.807E+00 0.162E+00 0.287E+04 -.807E+00 -.157E+00 -.287E+04 -.288E-02 -.260E-02 -.112E+01 -.328E-04 0.124E-04 -.118E-02
0.609E+00 0.934E-01 0.105E+04 -.613E+00 -.111E+00 -.105E+04 -.303E-02 -.955E-02 -.226E+00 0.714E-04 0.622E-04 -.378E-02
-.192E+01 -.694E+00 0.105E+04 0.194E+01 0.700E+00 -.105E+04 -.713E-02 0.358E-02 -.211E+00 -.281E-04 -.452E-04 -.369E-02
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.777E-02 -.171E-01 -.165E+00 -.685E-04 0.961E-05 -.384E-02
0.203E+01 0.628E+00 0.105E+04 -.203E+01 -.639E+00 -.105E+04 0.458E-01 -.349E-01 -.768E-01 -.370E-04 0.500E-04 -.366E-02
0.508E+00 0.192E+01 0.105E+04 -.539E+00 -.190E+01 -.105E+04 0.116E-01 -.250E-01 -.221E+00 0.488E-04 -.332E-04 -.381E-02
0.321E+01 0.147E+01 0.105E+04 -.321E+01 -.145E+01 -.105E+04 -.166E-01 0.247E-01 -.979E-01 -.509E-04 -.610E-04 -.370E-02
-.123E+00 -.404E+00 0.105E+04 0.138E+00 0.437E+00 -.105E+04 0.481E-02 -.334E-01 -.220E+00 -.630E-04 -.460E-04 -.377E-02
-.185E+01 -.468E+00 0.105E+04 0.192E+01 0.515E+00 -.105E+04 0.186E-01 -.462E-02 -.200E+00 -.573E-04 -.439E-04 -.364E-02
-.266E+01 -.112E+01 0.106E+04 0.265E+01 0.114E+01 -.106E+04 0.189E-01 -.112E-01 -.233E+00 0.368E-05 -.408E-05 -.365E-02
-.841E+00 -.306E+01 0.106E+04 0.847E+00 0.304E+01 -.105E+04 0.110E-01 0.133E-01 -.246E+00 -.408E-05 0.417E-04 -.368E-02
0.248E+01 -.329E+00 0.106E+04 -.250E+01 0.319E+00 -.106E+04 -.335E-01 -.251E-01 -.109E+00 0.615E-04 0.977E-04 -.362E-02
0.192E+01 0.987E-01 0.105E+04 -.192E+01 -.148E+00 -.105E+04 0.470E-02 -.302E-01 -.215E+00 0.124E-05 0.843E-04 -.360E-02
-.292E+01 0.213E+01 0.105E+04 0.291E+01 -.212E+01 -.105E+04 0.286E-01 -.436E-01 -.252E+00 -.258E-04 -.461E-04 -.356E-02
-.464E+00 0.135E+01 0.105E+04 0.459E+00 -.133E+01 -.105E+04 0.231E-01 -.777E-02 -.225E+00 0.405E-04 -.438E-05 -.365E-02
0.131E+01 0.228E+01 0.106E+04 -.138E+01 -.225E+01 -.106E+04 -.418E-02 -.735E-02 -.221E+00 0.134E-03 -.407E-04 -.364E-02
-.768E-01 -.133E+01 0.105E+04 0.891E-01 0.134E+01 -.105E+04 -.149E-01 0.706E-03 -.233E+00 -.259E-04 -.220E-04 -.360E-02
0.221E+01 0.118E+02 -.759E+03 -.244E+01 -.117E+02 0.759E+03 0.224E+00 -.118E+00 0.101E+00 0.108E-03 0.587E-04 -.365E-02
0.111E+02 -.113E+02 -.772E+03 -.111E+02 0.111E+02 0.772E+03 0.172E-02 0.180E+00 0.175E+00 0.440E-04 0.134E-03 -.367E-02
0.148E+02 0.757E+01 -.786E+03 -.146E+02 -.740E+01 0.786E+03 -.269E+00 -.163E+00 0.409E-01 -.655E-04 0.234E-04 -.374E-02
0.557E+01 -.457E+01 -.779E+03 -.554E+01 0.457E+01 0.779E+03 -.244E-01 -.232E-02 0.427E+00 0.719E-04 -.224E-04 -.373E-02
-.194E+01 0.134E+02 -.775E+03 0.198E+01 -.134E+02 0.775E+03 -.468E-01 -.290E-01 0.519E+00 0.171E-03 0.244E-04 -.370E-02
-.624E+00 -.728E-01 -.788E+03 0.640E+00 0.719E-01 0.788E+03 -.941E-02 0.770E-02 0.451E+00 0.748E-04 0.160E-04 -.372E-02
0.408E+01 0.106E+02 -.777E+03 -.407E+01 -.106E+02 0.777E+03 -.297E-02 -.215E-02 0.425E+00 -.294E-04 0.126E-04 -.375E-02
0.471E+01 -.448E+01 -.781E+03 -.467E+01 0.447E+01 0.781E+03 -.450E-01 0.958E-02 0.518E+00 0.146E-03 0.535E-04 -.371E-02
-.106E+02 -.696E+01 -.779E+03 0.106E+02 0.696E+01 0.778E+03 0.101E-01 -.439E-02 0.438E+00 -.966E-04 -.127E-03 -.370E-02
-.125E+02 0.827E+01 -.756E+03 0.125E+02 -.833E+01 0.756E+03 0.514E-02 0.630E-01 0.526E+00 0.468E-04 -.265E-04 -.369E-02
-.603E+01 -.117E+02 -.751E+03 0.600E+01 0.117E+02 0.750E+03 0.177E-01 -.940E-02 0.397E+00 -.193E-04 0.168E-04 -.367E-02
-.360E+01 0.361E+01 -.778E+03 0.363E+01 -.364E+01 0.777E+03 -.344E-01 0.303E-01 0.521E+00 -.886E-04 -.704E-04 -.376E-02
-.517E+01 -.805E+01 -.784E+03 0.518E+01 0.803E+01 0.783E+03 -.879E-02 0.231E-01 0.442E+00 -.155E-03 -.335E-04 -.374E-02
0.174E+01 0.120E+01 -.783E+03 -.178E+01 -.116E+01 0.782E+03 0.348E-01 -.345E-01 0.511E+00 -.113E-03 -.315E-04 -.378E-02
0.104E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.622E-01 -.127E-01 0.536E+00 -.658E-04 -.931E-05 -.371E-02
-.396E+01 0.397E+01 -.791E+03 0.395E+01 -.398E+01 0.791E+03 0.138E-01 0.103E-01 0.367E+00 -.282E-04 -.199E-04 -.372E-02
-.379E+02 0.204E+02 -.243E+04 0.384E+02 -.204E+02 0.243E+04 -.506E+00 0.658E-01 0.770E+00 0.716E-04 0.104E-04 -.120E-02
0.445E+01 0.773E+02 -.256E+04 -.426E+01 -.777E+02 0.256E+04 -.205E+00 0.360E+00 0.975E+00 0.139E-03 0.373E-04 -.113E-02
0.581E+02 0.192E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.113E+00 0.109E+00 0.197E+01 0.101E-03 0.789E-04 -.105E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.139E-02 0.214E-01 0.696E+00 0.162E-04 0.241E-04 -.117E-02
0.104E+02 -.810E+02 -.253E+04 -.102E+02 0.814E+02 0.253E+04 -.190E+00 -.414E+00 0.807E+00 0.261E-04 0.274E-04 -.122E-02
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.165E-01 0.142E-01 0.924E+00 -.152E-04 -.310E-05 -.123E-02
0.421E+02 -.471E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.144E+00 -.253E+00 0.730E+00 0.835E-04 0.967E-04 -.121E-02
0.150E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.738E-02 0.232E-01 0.941E+00 0.130E-03 0.484E-04 -.115E-02
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.407E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 -.223E-04 -.188E-04 -.118E-02
0.354E+02 0.671E+01 -.260E+04 -.358E+02 -.669E+01 0.259E+04 0.395E+00 -.189E-01 0.106E+01 -.507E-04 0.982E-05 -.119E-02
-.611E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.267E-02 -.563E-02 0.973E+00 -.136E-03 -.367E-04 -.121E-02
-.518E+02 0.991E+01 -.258E+04 0.519E+02 -.990E+01 0.258E+04 -.614E-01 -.712E-02 0.827E+00 -.124E-03 -.604E-04 -.115E-02
-.552E+01 0.256E+01 -.263E+04 0.551E+01 -.263E+01 0.263E+04 -.250E-02 0.685E-01 0.982E+00 -.944E-05 -.198E-04 -.111E-02
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.623E-02 0.224E-01 0.570E+00 -.105E-03 -.842E-04 -.111E-02
-.777E+00 -.311E+02 -.262E+04 0.805E+00 0.311E+02 0.262E+04 -.258E-01 0.285E-01 0.949E+00 -.106E-03 -.890E-04 -.118E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.897E-03 0.977E+00 -.554E-05 -.224E-04 -.110E-02
-.443E+02 0.916E+02 -.268E+03 0.482E+02 -.990E+02 0.266E+03 -.366E+01 0.717E+01 0.182E+01 0.959E-05 0.272E-05 0.120E-03
-.448E+02 -.645E+02 -.244E+03 0.485E+02 0.703E+02 0.239E+03 -.353E+01 -.553E+01 0.466E+01 0.726E-05 0.363E-05 0.119E-03
-.355E+02 0.831E+00 -.314E+03 0.419E+02 -.450E+00 0.316E+03 -.678E+01 -.388E+00 -.191E+01 0.261E-04 0.452E-05 0.123E-03
0.559E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.383E+01 -.714E+01 -.169E+01 -.713E-08 0.184E-04 0.123E-03
0.877E+01 0.323E+02 -.167E+04 -.374E+02 -.256E+02 0.169E+04 0.280E+02 -.666E+01 -.269E+02 0.824E-04 0.400E-04 0.759E-03
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.560E+01 0.580E-04 -.942E-06 0.776E-03
-.329E+03 0.398E+02 -.145E+04 0.379E+03 -.446E+02 0.144E+04 -.489E+02 0.552E+01 0.596E+01 -.541E-05 0.231E-04 0.638E-03
0.142E+03 -.242E+03 -.144E+04 -.167E+03 0.284E+03 0.146E+04 0.241E+02 -.397E+02 -.228E+02 0.175E-04 0.109E-04 0.612E-03
0.909E+02 0.155E+03 -.145E+04 -.969E+02 -.165E+03 0.145E+04 0.627E+01 0.689E+01 -.270E+01 0.212E-04 0.433E-04 0.663E-03
-----------------------------------------------------------------------------------------------
-.157E+02 0.241E+01 0.385E+02 -.142E-12 0.171E-12 -.257E-10 0.157E+02 -.241E+01 -.384E+02 0.213E-03 0.142E-03 -.151E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08682 6.40111 29.05014 -0.007267 0.006956 -0.206886
9.70102 8.80137 29.05011 -0.001654 -0.003373 -0.209107
8.31523 6.40111 29.05015 0.004643 0.006902 -0.204676
6.92929 8.80146 29.04977 -0.002071 0.003846 -0.238404
12.47264 4.00061 29.05022 -0.011689 -0.003609 -0.201448
11.08664 1.60019 29.04976 -0.024053 -0.007492 -0.240177
9.70101 4.00063 29.04980 -0.002526 -0.001568 -0.236587
2.77161 1.60025 29.05019 -0.010321 -0.001395 -0.203965
15.24445 8.80169 29.04984 -0.002808 0.024431 -0.232508
13.85856 6.40122 29.05020 -0.005300 0.016962 -0.202366
12.47276 8.80147 29.04982 0.000032 0.004848 -0.234411
5.54346 6.40119 29.05020 0.001391 0.014521 -0.200610
8.31538 1.60018 29.04978 0.018549 -0.007819 -0.238284
6.92943 4.00064 29.05020 0.011064 -0.000843 -0.201810
5.54354 1.60019 29.05021 0.009108 -0.006875 -0.202160
4.15755 4.00067 29.04999 -0.002795 0.002351 -0.221583
12.47263 7.20083 2.26507 -0.007079 -0.026710 0.184100
11.08702 4.80084 2.26500 0.014859 0.009148 0.177344
9.70101 7.20102 2.26560 0.002647 -0.009974 0.231386
2.77222 4.80023 2.26647 0.049734 -0.046360 0.308052
11.08664 9.60143 2.26502 -0.018608 -0.007626 0.178907
4.15729 2.40090 2.26625 -0.021563 0.049562 0.288365
8.31535 9.60151 2.26488 0.020465 -0.000385 0.166871
1.38680 2.40083 2.26575 0.088376 0.042113 0.243460
8.31521 4.80091 2.26486 0.007857 0.015500 0.166186
6.92944 7.20109 2.26493 0.016506 -0.003874 0.172331
5.54278 4.80036 2.26595 -0.056540 -0.035093 0.263825
4.15751 7.20026 2.26531 -0.002116 -0.078806 0.206801
9.70124 2.40002 2.26495 0.021989 -0.031354 0.173279
8.31531 0.00011 2.26496 0.018011 0.012197 0.174192
6.92854 2.40061 2.26525 -0.064459 0.022292 0.200737
11.08683 0.00016 2.26480 -0.002714 0.015803 0.161082
5.53367 3.19802 4.53574 -0.001602 0.005214 0.007799
4.15972 5.58853 4.54159 0.001787 -0.004203 0.016439
2.78473 3.20184 4.55013 0.002309 0.002216 0.011062
12.47324 5.59676 4.52352 0.004014 -0.004500 0.026818
6.93540 0.79631 4.51684 -0.000803 0.005977 0.029066
11.09124 7.99602 4.52112 0.006024 0.006616 0.019933
4.15887 0.79087 4.52101 0.000967 0.010045 0.029121
13.86380 7.99711 4.51591 0.001860 0.000212 0.029472
9.70255 5.59316 4.52455 0.001233 -0.008739 0.018720
8.32178 3.18911 4.51059 -0.004060 -0.001886 0.028083
6.93391 5.60019 4.51725 -0.005948 -0.008178 0.026188
11.09182 3.19304 4.51664 -0.000926 -0.002788 0.031515
8.31570 7.99583 4.52250 -0.007507 0.006146 0.020739
1.38574 0.79725 4.51612 -0.001474 0.004744 0.026144
5.54191 7.99999 4.51361 -0.003467 -0.000559 0.031191
9.70356 0.79448 4.52734 0.002070 0.005320 0.020594
6.95729 3.98593 6.78098 -0.009847 0.014584 0.042706
5.55648 1.56505 6.81346 -0.008067 0.016742 0.003766
4.15935 3.98153 6.88504 0.006687 -0.003795 -0.135245
8.32283 1.58478 6.83382 0.001439 0.004245 -0.009172
5.55902 6.40884 6.81143 -0.005202 -0.025595 0.012983
15.24823 8.79106 6.82701 0.003448 0.008049 -0.019013
13.85105 6.40495 6.82000 0.007136 -0.012846 -0.007242
12.47864 8.78770 6.82424 -0.003709 -0.000642 -0.020336
2.76600 1.56619 6.81621 0.009241 0.016481 0.000195
12.45437 3.99075 6.82026 0.017185 -0.001915 -0.007985
11.08913 1.58736 6.82663 -0.007686 -0.004499 -0.013182
9.70841 3.98793 6.82892 -0.008144 0.003384 -0.014863
9.70514 8.78234 6.82542 -0.004573 0.001015 -0.018334
8.32329 6.39096 6.83743 -0.007543 -0.008907 0.005505
6.93277 8.78816 6.82353 0.001556 -0.002183 -0.020862
11.08682 6.39076 6.82795 -0.001652 -0.000728 -0.018662
7.22209 3.38755 9.60674 0.164598 -0.222238 -0.022172
7.21858 4.89175 9.25071 0.198568 0.294168 -0.462631
5.18429 4.14122 9.39057 -0.358582 -0.006098 -0.142535
3.78777 4.90898 9.32067 -0.030811 0.014440 0.039364
6.77712 4.23120 9.83033 -0.613794 0.005514 -1.908976
4.21521 4.05325 9.11697 0.069626 -0.013378 0.120753
8.47344 4.46450 11.73455 0.877562 0.650634 0.136512
6.44534 5.69574 12.50046 -0.655954 2.644980 0.534278
7.04598 4.56323 11.91304 0.322373 -3.361327 1.730328
-----------------------------------------------------------------------------------
total drift: 0.000296 0.000387 -0.003779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8549181080 eV
energy without entropy= -454.8574029815 energy(sigma->0) = -454.85574640
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.217 7.204 7.797
2 0.376 0.217 7.204 7.798
3 0.377 0.217 7.203 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 7.199 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.618 0.353 2.121
66 1.148 0.633 0.350 2.131
67 1.129 0.703 0.329 2.161
68 1.167 0.623 0.349 2.139
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.782
72 0.154 0.629 0.000 0.784
73 0.523 0.701 0.128 1.352
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5831.616
User time (sec): 4601.670
System time (sec): 1229.946
Elapsed time (sec): 5837.241
Maximum memory used (kb): 221540.
Average memory used (kb): N/A
Minor page faults: 237569
Major page faults: 0
Voluntary context switches: 3226