iterations/neb3_max1_image01_iter28_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 2024.10.16 07:04:24
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 12 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 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 35 2.78 10 2.78
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- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.78 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
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 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 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 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 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 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 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 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.284 0.595 0.430-
73 0.400 0.472 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 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)
0.666635010 0.666691560 0.999799500
0.416669350 0.916656290 0.999796750
0.416669610 0.666692320 0.999801210
0.166654000 0.916682150 0.999765460
0.916645810 0.416658880 0.999809430
0.916618780 0.166651870 0.999766170
0.666665050 0.416661650 0.999768140
0.166641350 0.166669500 0.999805450
0.916624640 0.916738120 0.999773400
0.916630120 0.666714480 0.999808120
0.666660480 0.916684480 0.999771250
0.166649490 0.666710030 0.999808360
0.666722710 0.166648440 0.999767230
0.416693400 0.416667640 0.999806970
0.416695860 0.166650940 0.999807600
0.166654140 0.416675870 0.999788790
0.750023840 0.749918490 0.078058420
0.750028200 0.500018710 0.078051410
0.500020860 0.749968500 0.078106220
0.000187240 0.499865270 0.078180840
0.499962950 0.999975480 0.078053280
0.249876280 0.250133960 0.078161120
0.250049850 0.999998510 0.078040690
0.000164130 0.250121710 0.078116820
0.499998240 0.500036970 0.078040150
0.250042250 0.749987470 0.078047240
0.249911240 0.499897210 0.078135740
0.000109690 0.749765370 0.078080410
0.750099910 0.249912820 0.078047470
0.750024400 0.000029610 0.078047840
0.499799830 0.250063760 0.078073760
0.999977620 0.000041810 0.078034030
0.332584350 0.333080730 0.156143110
0.084175590 0.582046830 0.156350240
0.084436940 0.333470280 0.156640430
0.833599050 0.582897440 0.155732130
0.584076840 0.082947390 0.155499880
0.584004160 0.832800010 0.155642330
0.333927010 0.082383850 0.155646520
0.834021450 0.832901560 0.155467820
0.583883890 0.582509330 0.155760260
0.584517920 0.332143820 0.155284060
0.333787320 0.583247510 0.155514920
0.834167080 0.332550730 0.155495500
0.333646250 0.832777420 0.155690490
0.083468000 0.083040420 0.155473790
0.083259260 0.833197880 0.155389320
0.833855810 0.082753880 0.155855140
0.419931470 0.415153910 0.233416410
0.419649960 0.163030870 0.234526060
0.167832630 0.414670380 0.236910490
0.668161720 0.165062710 0.235219230
0.167676660 0.667435670 0.234461780
0.917543820 0.915603450 0.234978520
0.915804700 0.667052000 0.234744680
0.667906710 0.915239360 0.234882190
0.167925320 0.163150460 0.234619210
0.915553680 0.415632910 0.234752890
0.917532890 0.165316520 0.234969620
0.667981290 0.415349820 0.235046690
0.418021550 0.914682880 0.234923560
0.417920020 0.665604580 0.235352320
0.167674700 0.915282160 0.234857160
0.667193140 0.665596390 0.235010340
0.475320820 0.352596080 0.330633050
0.396451000 0.510012600 0.318131600
0.251550640 0.431304650 0.323140320
0.085925040 0.511260350 0.320850660
0.389990060 0.440479940 0.337375380
0.168956810 0.422089290 0.313857860
0.531985480 0.465997320 0.404063060
0.283580290 0.595348890 0.430117870
0.399876550 0.472027290 0.411435210
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)
0.66663501 0.66669156 0.99979950
0.41666935 0.91665629 0.99979675
0.41666961 0.66669232 0.99980121
0.16665400 0.91668215 0.99976546
0.91664581 0.41665888 0.99980943
0.91661878 0.16665187 0.99976617
0.66666505 0.41666165 0.99976814
0.16664135 0.16666950 0.99980545
0.91662464 0.91673812 0.99977340
0.91663012 0.66671448 0.99980812
0.66666048 0.91668448 0.99977125
0.16664949 0.66671003 0.99980836
0.66672271 0.16664844 0.99976723
0.41669340 0.41666764 0.99980697
0.41669586 0.16665094 0.99980760
0.16665414 0.41667587 0.99978879
0.75002384 0.74991849 0.07805842
0.75002820 0.50001871 0.07805141
0.50002086 0.74996850 0.07810622
0.00018724 0.49986527 0.07818084
0.49996295 0.99997548 0.07805328
0.24987628 0.25013396 0.07816112
0.25004985 0.99999851 0.07804069
0.00016413 0.25012171 0.07811682
0.49999824 0.50003697 0.07804015
0.25004225 0.74998747 0.07804724
0.24991124 0.49989721 0.07813574
0.00010969 0.74976537 0.07808041
0.75009991 0.24991282 0.07804747
0.75002440 0.00002961 0.07804784
0.49979983 0.25006376 0.07807376
0.99997762 0.00004181 0.07803403
0.33258435 0.33308073 0.15614311
0.08417559 0.58204683 0.15635024
0.08443694 0.33347028 0.15664043
0.83359905 0.58289744 0.15573213
0.58407684 0.08294739 0.15549988
0.58400416 0.83280001 0.15564233
0.33392701 0.08238385 0.15564652
0.83402145 0.83290156 0.15546782
0.58388389 0.58250933 0.15576026
0.58451792 0.33214382 0.15528406
0.33378732 0.58324751 0.15551492
0.83416708 0.33255073 0.15549550
0.33364625 0.83277742 0.15569049
0.08346800 0.08304042 0.15547379
0.08325926 0.83319788 0.15538932
0.83385581 0.08275388 0.15585514
0.41993147 0.41515391 0.23341641
0.41964996 0.16303087 0.23452606
0.16783263 0.41467038 0.23691049
0.66816172 0.16506271 0.23521923
0.16767666 0.66743567 0.23446178
0.91754382 0.91560345 0.23497852
0.91580470 0.66705200 0.23474468
0.66790671 0.91523936 0.23488219
0.16792532 0.16315046 0.23461921
0.91555368 0.41563291 0.23475289
0.91753289 0.16531652 0.23496962
0.66798129 0.41534982 0.23504669
0.41802155 0.91468288 0.23492356
0.41792002 0.66560458 0.23535232
0.16767470 0.91528216 0.23485716
0.66719314 0.66559639 0.23501034
0.47532082 0.35259608 0.33063305
0.39645100 0.51001260 0.31813160
0.25155064 0.43130465 0.32314032
0.08592504 0.51126035 0.32085066
0.38999006 0.44047994 0.33737538
0.16895681 0.42208929 0.31385786
0.53198548 0.46599732 0.40406306
0.28358029 0.59534889 0.43011787
0.39987655 0.47202729 0.41143521
position of ions in cartesian coordinates (Angst):
11.08668702 6.40126371 29.04658499
9.70100973 8.80130933 29.04650510
8.31534984 6.40127101 29.04663467
6.92925790 8.80155763 29.04559605
12.47248810 4.00056567 29.04687348
11.08628706 1.60011410 29.04561667
9.70099177 4.00059227 29.04567391
2.77146002 1.60028338 29.04675785
15.24441765 8.80209502 29.04582672
13.85848486 6.40148378 29.04683542
12.47279266 8.80158000 29.04576426
5.54349995 6.40144105 29.04684240
8.31569531 1.60008117 29.04564747
6.92961429 4.00064978 29.04680201
5.54368648 1.60010517 29.04682032
4.15749964 4.00072880 29.04627384
12.47257497 7.20037017 2.26778522
11.08731637 4.80094817 2.26758156
9.70109415 7.20085034 2.26917393
2.77305404 4.79947491 2.27134182
11.08635330 9.60130162 2.26763589
4.15695843 2.40167048 2.27076890
8.31571942 9.60152274 2.26727012
1.38835689 2.40155287 2.26948188
8.31536043 4.80112349 2.26725443
6.92971146 7.20103248 2.26746042
5.54189612 4.79978158 2.27003155
4.15750296 7.19889998 2.26842408
9.70166191 2.39954720 2.26746710
8.31560966 0.00028430 2.26747785
6.92744669 2.40099646 2.26823089
11.08688365 0.00040144 2.26707663
5.53374580 3.19808697 4.53633365
4.15979385 5.58854420 4.54235128
2.78471973 3.20182725 4.55078199
12.47329212 5.59671137 4.52439369
6.93541623 0.79642244 4.51764627
11.09138094 7.99616015 4.52178478
4.15890612 0.79101159 4.52190651
13.86386057 7.99713519 4.51671485
9.70257365 5.59298491 4.52521094
8.32171439 3.18909119 4.51137618
6.93387005 5.60007258 4.51808322
11.09180534 3.19299816 4.51751902
8.31556260 7.99594325 4.52318395
1.38573179 0.79731567 4.51688829
5.54187788 7.99998031 4.51443423
9.70361798 0.79456444 4.52796743
6.95712316 3.98611565 6.78130924
5.55637062 1.56534694 6.81354725
4.15944810 3.98147302 6.88282069
8.32285905 1.58485573 6.83368551
5.55891063 6.40840831 6.81167976
15.24831852 8.79120045 6.82669230
13.85120454 6.40472449 6.81989869
12.47859853 8.78770462 6.82389369
2.76618765 1.56649519 6.81625348
12.45469235 3.99071478 6.82013721
11.08901926 1.58729269 6.82643374
9.70831272 3.98799669 6.82867281
9.70506193 8.78236156 6.82509558
8.32318318 6.39082704 6.83755210
6.93281352 8.78811557 6.82316650
11.08680393 6.39074840 6.82761675
7.22443314 3.38546433 9.60568693
7.22264194 4.89690487 9.24248968
5.17983255 4.14118758 9.38800506
3.78678851 4.90888519 9.32148492
6.76555932 4.22928446 9.80156786
4.21303813 4.05270596 9.11832723
8.48130266 4.47429053 11.73900568
6.44431312 5.71626443 12.49596071
7.05005100 4.53218751 11.95318441
--------------------------------------------------------------------------------------------------------
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) : 0.4221715E+04 (-0.2538616E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.320388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866878
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400335.36398411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29307308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086338
eigenvalues EBANDS = 2457.88071907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.71459440 eV
energy without entropy = 4221.71373102 energy(sigma->0) = 4221.71430661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326375E+04 (-0.3929264E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.320388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866878
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400335.36398411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29307308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00233772
eigenvalues EBANDS = -1868.49085323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.66017900 eV
energy without entropy = -104.65784128 energy(sigma->0) = -104.65939976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3216890E+03 (-0.3012399E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.320388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866878
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400335.36398411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29307308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01077967
eigenvalues EBANDS = -2190.19293453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34914290 eV
energy without entropy = -426.35992258 energy(sigma->0) = -426.35273613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8521362E+01 (-0.8362929E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.320388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866878
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400335.36398411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29307308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01514330
eigenvalues EBANDS = -2198.71865976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87050452 eV
energy without entropy = -434.88564781 energy(sigma->0) = -434.87555228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2881718E+00 (-0.2874869E+00)
number of electron 674.0000014 magnetization 69.8827891
augmentation part 188.3842379 magnetization 53.6219806
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.320388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10118E+02 rms(broyden)= 0.10118E+02
rms(prec ) = 0.10191E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866878
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400335.36398411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29307308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01518035
eigenvalues EBANDS = -2199.00686862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15867632 eV
energy without entropy = -435.17385667 energy(sigma->0) = -435.16373643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4642945E+02 (-0.1071807E+02)
number of electron 674.0000015 magnetization 67.0523998
augmentation part 199.4832233 magnetization 51.2549403
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.879384 electrons x Angstroem
Tr[quadrupol] -14390.184487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022624 eV
added-field ion interaction 15.929061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72926E+01 rms(broyden)= 0.72920E+01
rms(prec ) = 0.78293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.55861799
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399487.05804890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.58435659
PAW double counting = 52202.02493790 -50494.21253400
entropy T*S EENTRO = 0.01052332
eigenvalues EBANDS = -2932.04040953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.72922613 eV
energy without entropy = -388.73974945 energy(sigma->0) = -388.73273391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.4439929E+03 (-0.4783405E+02)
number of electron 674.0000014 magnetization 65.5021864
augmentation part 180.9012341 magnetization 44.5892736
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.775071 electrons x Angstroem
Tr[quadrupol] -14397.058169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.342860 eV
added-field ion interaction -365.294004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15293E+02 rms(broyden)= 0.15293E+02
rms(prec ) = 0.20607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
1.0700 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.01531548
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400345.61635670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91526983
PAW double counting = 56184.34433608 -54509.88477618
entropy T*S EENTRO = 0.01099791
eigenvalues EBANDS = -2094.91024976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -832.72213286 eV
energy without entropy = -832.73313077 energy(sigma->0) = -832.72579883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.3334164E+03 (-0.1209753E+02)
number of electron 674.0000015 magnetization 62.6959640
augmentation part 195.6122167 magnetization 50.4871444
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.360318 electrons x Angstroem
Tr[quadrupol] -14405.582915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162984 eV
added-field ion interaction 106.135245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92417E+01 rms(broyden)= 0.92414E+01
rms(prec ) = 0.10394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.4051 0.3303 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1459.62444103
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400054.99207941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.59476976
PAW double counting = 58196.15730474 -56546.78482099
entropy T*S EENTRO = -0.01002665
eigenvalues EBANDS = -2499.29862176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.30570277 eV
energy without entropy = -499.29567612 energy(sigma->0) = -499.30236056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.8436217E+02 (-0.6737983E+01)
number of electron 674.0000015 magnetization 60.2629801
augmentation part 200.5597501 magnetization 48.4958711
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.199336 electrons x Angstroem
Tr[quadrupol] -14382.573184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001162 eV
added-field ion interaction -6.584484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56766E+01 rms(broyden)= 0.56765E+01
rms(prec ) = 0.74777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.6729 0.6476 0.3808 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06653408
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399420.47215707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14661063
PAW double counting = 60950.24262565 -59330.59209709
entropy T*S EENTRO = -0.00806006
eigenvalues EBANDS = -2911.73031836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94353174 eV
energy without entropy = -414.93547168 energy(sigma->0) = -414.94084505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) : 0.1360936E+02 (-0.4460889E+01)
number of electron 674.0000015 magnetization 58.5254395
augmentation part 199.6169246 magnetization 44.4026367
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.740881 electrons x Angstroem
Tr[quadrupol] -14413.462879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.219778 eV
added-field ion interaction -66.003528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47473E+01 rms(broyden)= 0.47468E+01
rms(prec ) = 0.68190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.8141 0.6467 0.4872 0.3517 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.42887448
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400126.92086414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35748333
PAW double counting = 61378.64452451 -59751.09221527
entropy T*S EENTRO = -0.00509639
eigenvalues EBANDS = -2140.15020789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.33417088 eV
energy without entropy = -401.32907449 energy(sigma->0) = -401.33247208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) : 0.1848428E+02 (-0.2370452E+01)
number of electron 674.0000016 magnetization 56.8757860
augmentation part 199.3610856 magnetization 39.8976247
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.382220 electrons x Angstroem
Tr[quadrupol] -14426.075727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055893 eV
added-field ion interaction -53.905558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41683E+01 rms(broyden)= 0.41680E+01
rms(prec ) = 0.50884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.0954 0.6737 0.4256 0.4256 0.1267 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.69072941
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400392.68829166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.51621317
PAW double counting = 61897.33298087 -60271.28982291
entropy T*S EENTRO = -0.01601866
eigenvalues EBANDS = -1869.79901023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84988954 eV
energy without entropy = -382.83387088 energy(sigma->0) = -382.84454998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.9919263E+01 (-0.7516067E+00)
number of electron 674.0000016 magnetization 55.8140058
augmentation part 200.4430249 magnetization 39.3675286
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.512392 electrons x Angstroem
Tr[quadrupol] -14417.348192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007681 eV
added-field ion interaction -24.569240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26078E+01 rms(broyden)= 0.26070E+01
rms(prec ) = 0.32425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0834 0.5534 0.5534 0.4400 0.4400 0.1261 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.07525959
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400185.01592381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19026353
PAW double counting = 62675.50423119 -61058.54722830
entropy T*S EENTRO = 0.00168994
eigenvalues EBANDS = -2085.54224920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.93062656 eV
energy without entropy = -372.93231651 energy(sigma->0) = -372.93118988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) :-0.8994766E+00 (-0.3732789E+00)
number of electron 674.0000015 magnetization 55.1118375
augmentation part 200.7934609 magnetization 39.2795311
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.042037 electrons x Angstroem
Tr[quadrupol] -14410.837617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.639404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21010E+01 rms(broyden)= 0.21010E+01
rms(prec ) = 0.25550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.0798 0.5450 0.5450 0.4869 0.4869 0.1262 0.3214 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01272454
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -400026.79154474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20772513
PAW double counting = 62607.03129764 -60990.39248297
entropy T*S EENTRO = -0.00215030
eigenvalues EBANDS = -2265.29900293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.83010313 eV
energy without entropy = -373.82795283 energy(sigma->0) = -373.82938636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.3140731E+00 (-0.1330580E+00)
number of electron 674.0000015 magnetization 53.6390520
augmentation part 200.8614516 magnetization 37.6197280
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.116161 electrons x Angstroem
Tr[quadrupol] -14406.798237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 3.837019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13268E+01 rms(broyden)= 0.13268E+01
rms(prec ) = 0.14735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
2.0976 0.8043 0.8043 0.4601 0.4601 0.4735 0.1262 0.2528 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.48880426
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399945.88854763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61233913
PAW double counting = 62575.66917864 -60958.84304584
entropy T*S EENTRO = -0.01170740
eigenvalues EBANDS = -2349.94638171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.51603005 eV
energy without entropy = -373.50432265 energy(sigma->0) = -373.51212758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.4869779E+01 (-0.1470475E+00)
number of electron 674.0000015 magnetization 51.3977504
augmentation part 201.0414174 magnetization 35.5629131
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.373419 electrons x Angstroem
Tr[quadrupol] -14400.527206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction 12.334790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12222E+01 rms(broyden)= 0.12221E+01
rms(prec ) = 0.13391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.0829 1.0263 1.0263 0.5236 0.5236 0.3570 0.3570 0.1262 0.2531 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.98289085
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399820.71013201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91252316
PAW double counting = 62605.62024093 -60989.02656495
entropy T*S EENTRO = -0.00448672
eigenvalues EBANDS = -2484.56361069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.38580892 eV
energy without entropy = -378.38132221 energy(sigma->0) = -378.38431335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) :-0.5403507E+01 (-0.1502090E+00)
number of electron 674.0000015 magnetization 48.5209342
augmentation part 201.0284377 magnetization 33.1687695
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.745446 electrons x Angstroem
Tr[quadrupol] -14396.820640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016257 eV
added-field ion interaction 44.640748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12445E+01 rms(broyden)= 0.12445E+01
rms(prec ) = 0.14852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
1.8582 1.2348 1.2348 0.6458 0.6458 0.4315 0.4315 0.1262 0.2749 0.2749
0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.27667115
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399740.33238433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.76364412
PAW double counting = 62600.45017061 -60982.64505460
entropy T*S EENTRO = -0.01649814
eigenvalues EBANDS = -2600.68919487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78931557 eV
energy without entropy = -383.77281743 energy(sigma->0) = -383.78381619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.5504552E+01 (-0.2236057E+00)
number of electron 674.0000015 magnetization 47.0930833
augmentation part 200.8224431 magnetization 32.3782851
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.998213 electrons x Angstroem
Tr[quadrupol] -14395.973457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029151 eV
added-field ion interaction 68.712493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10684E+01 rms(broyden)= 0.10680E+01
rms(prec ) = 0.11566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
1.8515 1.8515 0.6547 0.6547 0.7012 0.7012 0.3642 0.3642 0.1262 0.2608
0.2253 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.33552207
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399724.68248909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.54870728
PAW double counting = 62534.93766986 -60914.42001165
entropy T*S EENTRO = -0.00015809
eigenvalues EBANDS = -2645.41643819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.29386731 eV
energy without entropy = -389.29370922 energy(sigma->0) = -389.29381462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) :-0.7558132E+00 (-0.4453729E-01)
number of electron 674.0000015 magnetization 46.1664993
augmentation part 200.7189537 magnetization 31.5602125
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.076494 electrons x Angstroem
Tr[quadrupol] -14395.305173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033902 eV
added-field ion interaction 51.618034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80249E+00 rms(broyden)= 0.80236E+00
rms(prec ) = 0.83992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
1.9097 1.9097 0.6434 0.6434 0.6912 0.6912 0.3833 0.3833 0.1262 0.3379
0.2584 0.2584 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.23631248
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399736.98162211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.03746893
PAW double counting = 62519.10150665 -60898.00872478
entropy T*S EENTRO = -0.00827623
eigenvalues EBANDS = -2616.82967590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04968048 eV
energy without entropy = -390.04140425 energy(sigma->0) = -390.04692174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) :-0.1599472E+01 (-0.1966463E-01)
number of electron 674.0000015 magnetization 43.2047971
augmentation part 200.5060078 magnetization 29.0457376
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.012381 electrons x Angstroem
Tr[quadrupol] -14396.110160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029984 eV
added-field ion interaction 66.667209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67474E+00 rms(broyden)= 0.67419E+00
rms(prec ) = 0.72010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.0202 2.0202 0.7108 0.7108 0.6994 0.6994 0.4759 0.4759 0.4143 0.1262
0.2603 0.2603 0.2264 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.28940557
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399742.61336240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.47426566
PAW double counting = 62523.52087860 -60902.79598510
entropy T*S EENTRO = -0.00886276
eigenvalues EBANDS = -2625.91882214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.64915207 eV
energy without entropy = -391.64028932 energy(sigma->0) = -391.64619782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11858
total energy-change (2. order) :-0.4469170E+01 (-0.8277977E-01)
number of electron 674.0000015 magnetization 38.0904733
augmentation part 200.4866376 magnetization 24.9505812
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.045065 electrons x Angstroem
Tr[quadrupol] -14395.105816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031951 eV
added-field ion interaction 68.819466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67375E+00 rms(broyden)= 0.67370E+00
rms(prec ) = 0.76809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
2.2706 2.2706 0.9709 0.9709 0.7733 0.6012 0.6012 0.5434 0.3886 0.3886
0.1262 0.2960 0.2642 0.2379 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.43969522
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399728.37758836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.08859106
PAW double counting = 62527.79752988 -60907.25852033
entropy T*S EENTRO = -0.01302459
eigenvalues EBANDS = -2643.19833547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11832210 eV
energy without entropy = -396.10529751 energy(sigma->0) = -396.11398057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13098
total energy-change (2. order) :-0.4870044E+01 (-0.2020015E+00)
number of electron 674.0000015 magnetization 34.7294641
augmentation part 200.3927047 magnetization 23.4724669
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.013329 electrons x Angstroem
Tr[quadrupol] -14395.013472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030040 eV
added-field ion interaction 60.682805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64697E+00 rms(broyden)= 0.64695E+00
rms(prec ) = 0.72760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.5104 2.5104 1.0875 1.0875 0.5971 0.5971 0.6459 0.6459 0.3999 0.3999
0.3753 0.1262 0.2631 0.2631 0.2357 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.30494464
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399737.93952394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.78204277
PAW double counting = 62423.83818326 -60802.48713166
entropy T*S EENTRO = -0.01459123
eigenvalues EBANDS = -2627.87562071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.98836637 eV
energy without entropy = -400.97377514 energy(sigma->0) = -400.98350263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12339
total energy-change (2. order) :-0.2776311E+01 (-0.8270954E-01)
number of electron 674.0000015 magnetization 28.7353380
augmentation part 200.2685566 magnetization 18.6448190
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.943682 electrons x Angstroem
Tr[quadrupol] -14395.074965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026053 eV
added-field ion interaction 48.065261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61303E+00 rms(broyden)= 0.61302E+00
rms(prec ) = 0.70550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
4.0642 2.2578 1.2789 1.2789 0.7033 0.7033 0.6282 0.6282 0.4680 0.4052
0.4052 0.1262 0.2717 0.2717 0.2357 0.1941 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.69138857
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399749.65092366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.85927446
PAW double counting = 62359.28405773 -60737.41662536
entropy T*S EENTRO = -0.01572260
eigenvalues EBANDS = -2604.91945664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76467700 eV
energy without entropy = -403.74895440 energy(sigma->0) = -403.75943614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13327
total energy-change (2. order) :-0.4387118E+01 (-0.2063853E+00)
number of electron 674.0000015 magnetization 25.0091483
augmentation part 200.0580958 magnetization 17.2327026
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.741804 electrons x Angstroem
Tr[quadrupol] -14396.374050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016098 eV
added-field ion interaction 35.569607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70952E+00 rms(broyden)= 0.70951E+00
rms(prec ) = 0.86272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
4.5773 2.3041 1.3541 1.3541 0.6462 0.6462 0.6823 0.6823 0.4863 0.4029
0.4029 0.1262 0.2910 0.2910 0.2495 0.2438 0.1941 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.20568850
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399780.18826520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91720952
PAW double counting = 62253.11142187 -60630.48230506
entropy T*S EENTRO = -0.02555798
eigenvalues EBANDS = -2564.09331668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.15179454 eV
energy without entropy = -408.12623656 energy(sigma->0) = -408.14327521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12181
total energy-change (2. order) :-0.1789035E+01 (-0.7288330E-01)
number of electron 674.0000015 magnetization 23.3904799
augmentation part 199.9437883 magnetization 17.2489127
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.620701 electrons x Angstroem
Tr[quadrupol] -14399.146315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011271 eV
added-field ion interaction 51.985978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65272E+00 rms(broyden)= 0.65272E+00
rms(prec ) = 0.78735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
4.6195 2.3191 1.3667 1.3667 0.6510 0.6510 0.6766 0.6766 0.4839 0.4030
0.4030 0.1262 0.2897 0.2897 0.2453 0.2453 0.1941 0.1854 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.62688691
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399811.45350869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62907801
PAW double counting = 62176.73695102 -60553.68976248
entropy T*S EENTRO = -0.02111283
eigenvalues EBANDS = -2550.17269226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94082983 eV
energy without entropy = -409.91971700 energy(sigma->0) = -409.93379222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10975
total energy-change (2. order) :-0.8258429E+00 (-0.1387664E-01)
number of electron 674.0000015 magnetization 23.2783514
augmentation part 199.9104951 magnetization 17.8920202
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.562226 electrons x Angstroem
Tr[quadrupol] -14400.570412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009248 eV
added-field ion interaction 57.153301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61231E+00 rms(broyden)= 0.61231E+00
rms(prec ) = 0.72461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
4.6080 2.3173 1.3610 1.3610 0.6534 0.6534 0.6775 0.6775 0.2896 0.4944
0.3990 0.3990 0.1262 0.3155 0.3155 0.2471 0.2471 0.2157 0.1942 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.79623407
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399827.73600189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92093198
PAW double counting = 62142.27610455 -60519.13960656
entropy T*S EENTRO = -0.02021495
eigenvalues EBANDS = -2539.26745044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76667274 eV
energy without entropy = -410.74645780 energy(sigma->0) = -410.75993443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.1867867E+00 (-0.1300936E-02)
number of electron 674.0000015 magnetization 23.5748171
augmentation part 199.9101806 magnetization 18.2502370
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.577814 electrons x Angstroem
Tr[quadrupol] -14400.828139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009767 eV
added-field ion interaction 63.909801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60173E+00 rms(broyden)= 0.60173E+00
rms(prec ) = 0.70653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
4.6084 2.3174 1.3610 1.3610 0.6537 0.6537 0.6771 0.6771 0.3062 0.4945
0.3990 0.3990 0.1262 0.3152 0.3152 0.2470 0.2470 0.2148 0.1942 0.1896
0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.55221375
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399828.49157616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72803993
PAW double counting = 62140.70205369 -60517.57142605
entropy T*S EENTRO = -0.02058841
eigenvalues EBANDS = -2545.25550670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95345946 eV
energy without entropy = -410.93287105 energy(sigma->0) = -410.94659665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.2661209E-01 (-0.3314991E-03)
number of electron 674.0000015 magnetization 23.9923520
augmentation part 199.9063732 magnetization 18.5171423
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.600649 electrons x Angstroem
Tr[quadrupol] -14400.999889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010555 eV
added-field ion interaction 68.227656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56131E+00 rms(broyden)= 0.56131E+00
rms(prec ) = 0.64135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
4.5699 2.2958 1.2145 1.3585 1.3585 0.6630 0.6630 0.6819 0.6819 0.3999
0.3999 0.4576 0.4115 0.4115 0.1262 0.2980 0.2980 0.2483 0.2483 0.2247
0.1941 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.86928119
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399829.90141289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71836083
PAW double counting = 62145.31665547 -60522.16441726
entropy T*S EENTRO = -0.02294098
eigenvalues EBANDS = -2548.14570423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92684737 eV
energy without entropy = -410.90390639 energy(sigma->0) = -410.91920037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.7509223E-01 (-0.4324696E-03)
number of electron 674.0000015 magnetization 25.8910117
augmentation part 199.9077674 magnetization 20.1984480
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.625404 electrons x Angstroem
Tr[quadrupol] -14401.121118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011443 eV
added-field ion interaction 72.905471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53399E+00 rms(broyden)= 0.53399E+00
rms(prec ) = 0.59790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
4.5441 2.9852 2.2437 1.3440 1.3440 0.6846 0.6846 0.7277 0.7277 0.5239
0.5239 0.4041 0.4041 0.4173 0.1262 0.3298 0.3298 0.2562 0.2562 0.2344
0.1940 0.2014 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.54620862
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399830.07807593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61364109
PAW double counting = 62154.00220770 -60530.87230970
entropy T*S EENTRO = -0.02464828
eigenvalues EBANDS = -2552.59229360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00193960 eV
energy without entropy = -410.97729132 energy(sigma->0) = -410.99372351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14460
total energy-change (2. order) : 0.4251451E+00 (-0.6734396E-02)
number of electron 674.0000015 magnetization 29.9074088
augmentation part 199.9256458 magnetization 23.1623171
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.704877 electrons x Angstroem
Tr[quadrupol] -14400.921650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014536 eV
added-field ion interaction 84.273072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48662E+00 rms(broyden)= 0.48661E+00
rms(prec ) = 0.52948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
6.2008 5.8016 2.2774 1.4163 1.4163 0.8722 0.8722 0.6441 0.6441 0.6977
0.5495 0.5495 0.3959 0.3959 0.3898 0.3898 0.1262 0.2731 0.2731 0.2381
0.2431 0.1941 0.1873 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.91071650
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399824.53560774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98226359
PAW double counting = 62188.87778243 -60565.85402836
entropy T*S EENTRO = -0.02601715
eigenvalues EBANDS = -2569.33523428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57679453 eV
energy without entropy = -410.55077738 energy(sigma->0) = -410.56812215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17218
total energy-change (2. order) : 0.3169227E+00 (-0.2486139E-01)
number of electron 674.0000015 magnetization 33.6549384
augmentation part 199.9301685 magnetization 24.8081377
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.783692 electrons x Angstroem
Tr[quadrupol] -14400.599707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017968 eV
added-field ion interaction 93.695927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50694E+00 rms(broyden)= 0.50693E+00
rms(prec ) = 0.51648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
8.2762 5.8212 2.2926 1.4408 1.4408 0.9102 0.9102 0.6516 0.6516 0.6477
0.5586 0.5586 0.4008 0.4008 0.4234 0.4234 0.1262 0.2741 0.2741 0.2595
0.2361 0.2259 0.1941 0.1873 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.33013938
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399829.17161980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80979862
PAW double counting = 62218.92695191 -60595.81294626
entropy T*S EENTRO = -0.01163247
eigenvalues EBANDS = -2574.73389374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.25987187 eV
energy without entropy = -410.24823940 energy(sigma->0) = -410.25599438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15782
total energy-change (2. order) : 0.4298639E+00 (-0.1028871E-01)
number of electron 674.0000015 magnetization 25.8351377
augmentation part 199.9275099 magnetization 15.9711101
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.849994 electrons x Angstroem
Tr[quadrupol] -14400.184993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021137 eV
added-field ion interaction 101.622852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62365E+00 rms(broyden)= 0.62364E+00
rms(prec ) = 0.63860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
7.0524 3.8888 2.2496 1.4608 1.4608 0.9389 0.8717 0.8717 0.6425 0.6425
0.7156 0.5348 0.5348 0.4015 0.4015 0.4385 0.4385 0.1262 0.3018 0.2693
0.2693 0.2381 0.2381 0.1941 0.1873 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.25389548
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399827.31981367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57307583
PAW double counting = 62256.36442548 -60633.33541566
entropy T*S EENTRO = -0.01204920
eigenvalues EBANDS = -2584.75745667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83000793 eV
energy without entropy = -409.81795872 energy(sigma->0) = -409.82599153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17045
total energy-change (2. order) :-0.1519003E+01 (-0.4679377E-01)
number of electron 674.0000015 magnetization 19.9310739
augmentation part 199.8946367 magnetization 12.6309640
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.655477 electrons x Angstroem
Tr[quadrupol] -14401.839096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012570 eV
added-field ion interaction 78.366942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53404E+00 rms(broyden)= 0.53403E+00
rms(prec ) = 0.55037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
8.8099 2.4415 2.4415 2.2097 1.5171 1.5171 0.8940 0.8940 0.6480 0.6480
0.6162 0.6162 0.5380 0.5380 0.3995 0.3995 0.4169 0.3419 0.1262 0.2710
0.2710 0.2402 0.2402 0.2355 0.1941 0.1873 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.00655313
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399852.32701158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83319316
PAW double counting = 62170.35173187 -60547.12587824
entropy T*S EENTRO = -0.02111977
eigenvalues EBANDS = -2536.46980948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34901044 eV
energy without entropy = -411.32789066 energy(sigma->0) = -411.34197051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17150
total energy-change (2. order) :-0.1136724E+01 (-0.4389277E-01)
number of electron 674.0000015 magnetization 11.2225075
augmentation part 199.8353698 magnetization 6.8412381
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.451052 electrons x Angstroem
Tr[quadrupol] -14403.740602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005952 eV
added-field ion interaction 52.580654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62905E+00 rms(broyden)= 0.62903E+00
rms(prec ) = 0.64769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
11.5763 2.8304 2.8304 2.1854 1.5691 1.5691 0.9480 0.9480 0.6546 0.6546
0.6446 0.6446 0.5250 0.5250 0.3990 0.3990 0.3989 0.3989 0.1262 0.3046
0.2706 0.2706 0.2386 0.2386 0.1941 0.1871 0.1704 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.22688238
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399884.58545399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77021315
PAW double counting = 62120.55622662 -60497.41766164
entropy T*S EENTRO = -0.02418452
eigenvalues EBANDS = -2478.41508685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48573435 eV
energy without entropy = -412.46154984 energy(sigma->0) = -412.47767285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17365
total energy-change (2. order) :-0.1530042E+01 (-0.4691254E-01)
number of electron 674.0000015 magnetization 5.2844974
augmentation part 199.8160438 magnetization 3.5398539
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.141870 electrons x Angstroem
Tr[quadrupol] -14406.766857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction 15.268469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52877E+00 rms(broyden)= 0.52876E+00
rms(prec ) = 0.56278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
13.7654 2.9029 2.9029 2.1655 1.5745 1.5745 0.9641 0.9641 0.6611 0.6611
0.6273 0.6273 0.5403 0.4709 0.4709 0.4001 0.4001 0.3892 0.1262 0.3429
0.2817 0.2723 0.2723 0.2388 0.2388 0.1941 0.1874 0.1708 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.92006004
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399927.59433306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31992190
PAW double counting = 62055.30813675 -60432.27127558
entropy T*S EENTRO = 0.01331104
eigenvalues EBANDS = -2398.11492807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01577649 eV
energy without entropy = -414.02908753 energy(sigma->0) = -414.02021350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16126
total energy-change (2. order) :-0.1073738E+01 (-0.1788058E-01)
number of electron 674.0000015 magnetization 4.5562313
augmentation part 199.8487864 magnetization 3.6658065
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.048220 electrons x Angstroem
Tr[quadrupol] -14408.283158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -4.901792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37147E+00 rms(broyden)= 0.37146E+00
rms(prec ) = 0.39425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
14.1546 2.8807 2.8807 2.1437 1.5708 1.5708 0.9534 0.9534 0.6765 0.6765
0.6185 0.6185 0.5766 0.4184 0.4184 0.4001 0.4001 0.4229 0.3588 0.3588
0.1262 0.2926 0.2709 0.2709 0.2383 0.2383 0.1941 0.1873 0.1701 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75032042
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399940.51337776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15444869
PAW double counting = 62014.24299637 -60391.35234418
entropy T*S EENTRO = 0.00846900
eigenvalues EBANDS = -2364.78335704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08951401 eV
energy without entropy = -415.09798301 energy(sigma->0) = -415.09233701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) :-0.2092749E+00 (-0.1559980E-02)
number of electron 674.0000015 magnetization 4.4322507
augmentation part 199.8701105 magnetization 3.6845500
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.182666 electrons x Angstroem
Tr[quadrupol] -14408.618154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction -10.938910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31530E+00 rms(broyden)= 0.31530E+00
rms(prec ) = 0.32491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
14.9541 2.9051 2.9051 2.0972 1.5817 1.5817 1.0075 1.0075 0.7526 0.7526
0.6061 0.6061 0.5346 0.5346 0.5725 0.5725 0.3988 0.3988 0.4302 0.4302
0.1262 0.3256 0.2713 0.2713 0.2644 0.2388 0.2388 0.1941 0.1873 0.1703
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.71229408
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399935.37614051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86764620
PAW double counting = 62025.05671772 -60402.39663279
entropy T*S EENTRO = 0.00725633
eigenvalues EBANDS = -2363.57326048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29878895 eV
energy without entropy = -415.30604528 energy(sigma->0) = -415.30120773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13413
total energy-change (2. order) :-0.2691385E+00 (-0.2350792E-02)
number of electron 674.0000015 magnetization 4.0120158
augmentation part 199.9118274 magnetization 3.3547183
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.182582 electrons x Angstroem
Tr[quadrupol] -14408.885013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction -7.120544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31264E+00 rms(broyden)= 0.31264E+00
rms(prec ) = 0.33722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
16.6447 2.8605 2.8605 1.8079 1.8079 1.7745 1.2802 1.2802 0.8300 0.8300
0.6437 0.6437 0.6110 0.6110 0.4939 0.4939 0.4830 0.3993 0.3993 0.4131
0.3603 0.1262 0.2911 0.2709 0.2709 0.2385 0.2385 0.1941 0.2206 0.1873
0.1702 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53066094
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399928.37584424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51462526
PAW double counting = 62054.68344021 -60432.44203003
entropy T*S EENTRO = 0.00639622
eigenvalues EBANDS = -2373.88850628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56792744 eV
energy without entropy = -415.57432366 energy(sigma->0) = -415.57005951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14950
total energy-change (2. order) :-0.3062768E+00 (-0.4431602E-02)
number of electron 674.0000015 magnetization 3.9654296
augmentation part 199.9843719 magnetization 3.4283144
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.128917 electrons x Angstroem
Tr[quadrupol] -14409.321848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -8.104763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36585E+00 rms(broyden)= 0.36584E+00
rms(prec ) = 0.45814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
17.5898 2.8661 2.8661 2.1505 2.1505 1.4324 1.2977 1.2977 0.9003 0.9003
0.6509 0.6509 0.6005 0.6005 0.4831 0.4831 0.5297 0.3999 0.3999 0.4015
0.3794 0.1262 0.3015 0.2702 0.2702 0.2578 0.2384 0.2384 0.1941 0.1873
0.1704 0.1794 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.54693082
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399916.83092091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08660932
PAW double counting = 62098.22622298 -60476.69995125
entropy T*S EENTRO = 0.00530973
eigenvalues EBANDS = -2383.61173537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87420419 eV
energy without entropy = -415.87951391 energy(sigma->0) = -415.87597410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13662
total energy-change (2. order) : 0.1005239E+00 (-0.2638332E-02)
number of electron 674.0000015 magnetization 4.0876449
augmentation part 200.0373307 magnetization 3.5474574
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.142231 electrons x Angstroem
Tr[quadrupol] -14409.152093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction -5.971253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27783E+00 rms(broyden)= 0.27783E+00
rms(prec ) = 0.35640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
18.3444 2.9350 2.9350 2.2104 2.2104 1.3777 1.2989 1.2989 1.0143 1.0143
0.6675 0.6675 0.6071 0.6071 0.5877 0.4806 0.4806 0.3996 0.3996 0.4448
0.4448 0.3672 0.1262 0.3206 0.2714 0.2714 0.2537 0.2386 0.2386 0.1941
0.1873 0.1753 0.1703 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68033567
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399901.36020878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97161026
PAW double counting = 62135.41174713 -60514.51304687
entropy T*S EENTRO = 0.00459302
eigenvalues EBANDS = -2400.37204117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77368026 eV
energy without entropy = -415.77827328 energy(sigma->0) = -415.77521126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) :-0.2558675E+00 (-0.1665461E-02)
number of electron 674.0000015 magnetization 2.7061201
augmentation part 200.0648370 magnetization 2.1133799
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121087 electrons x Angstroem
Tr[quadrupol] -14408.492155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -3.999746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22017E+00 rms(broyden)= 0.22017E+00
rms(prec ) = 0.26787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
19.8441 2.7648 2.7648 2.2029 2.2029 1.3976 1.3976 1.4212 1.1216 1.1216
0.6753 0.6753 0.6241 0.6241 0.5940 0.4885 0.4885 0.4825 0.4825 0.3995
0.3995 0.3639 0.3639 0.1262 0.2943 0.2707 0.2707 0.2449 0.2384 0.2384
0.1941 0.1873 0.1750 0.1702 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65200509
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399883.24635622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54556158
PAW double counting = 62143.69274791 -60523.03187322
entropy T*S EENTRO = 0.00459398
eigenvalues EBANDS = -2420.04955733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02954772 eV
energy without entropy = -416.03414170 energy(sigma->0) = -416.03107905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12460
total energy-change (2. order) :-0.2562634E+00 (-0.1467984E-02)
number of electron 674.0000015 magnetization 1.7525896
augmentation part 200.0936355 magnetization 1.4028754
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.114664 electrons x Angstroem
Tr[quadrupol] -14408.250272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -6.524477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17263E+00 rms(broyden)= 0.17263E+00
rms(prec ) = 0.21075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
20.7877 2.5938 2.5938 2.0841 2.0841 1.6575 1.6575 1.5772 1.1139 1.1139
0.7016 0.7016 0.6374 0.6374 0.5908 0.5908 0.4919 0.4919 0.5544 0.3999
0.3999 0.4148 0.1262 0.3607 0.3207 0.2878 0.2719 0.2719 0.2388 0.2401
0.2401 0.1941 0.1873 0.1750 0.1702 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12731889
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399864.32159891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12413219
PAW double counting = 62119.47907953 -60498.80157848
entropy T*S EENTRO = 0.00341754
eigenvalues EBANDS = -2436.29991239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28581113 eV
energy without entropy = -416.28922867 energy(sigma->0) = -416.28695031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11609
total energy-change (2. order) :-0.1696740E+00 (-0.8657750E-03)
number of electron 674.0000015 magnetization 1.5603375
augmentation part 200.1135039 magnetization 1.3998615
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.072435 electrons x Angstroem
Tr[quadrupol] -14407.722059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -4.769997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14550E+00 rms(broyden)= 0.14550E+00
rms(prec ) = 0.17882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
20.9669 2.5426 2.5426 2.1392 2.1392 1.7862 1.7862 1.5557 1.0817 1.0817
0.7804 0.7804 0.6430 0.6430 0.6041 0.6041 0.4849 0.4849 0.5474 0.4000
0.4000 0.4208 0.3667 0.3667 0.1262 0.3213 0.2711 0.2711 0.2758 0.2427
0.2389 0.2389 0.1941 0.1873 0.1750 0.1702 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88203002
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399844.78915674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83735148
PAW double counting = 62107.71159126 -60487.02907952
entropy T*S EENTRO = 0.00340277
eigenvalues EBANDS = -2457.47495489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45548511 eV
energy without entropy = -416.45888788 energy(sigma->0) = -416.45661937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11565
total energy-change (2. order) :-0.1552014E+00 (-0.7297160E-03)
number of electron 674.0000015 magnetization 1.4354621
augmentation part 200.1353773 magnetization 1.3050358
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.012247 electrons x Angstroem
Tr[quadrupol] -14406.764773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.843026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10353E+00 rms(broyden)= 0.10352E+00
rms(prec ) = 0.12188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
21.2635 2.4838 2.4838 2.4982 2.4982 1.8318 1.8318 1.4251 1.0494 1.0494
0.9535 0.9535 0.6621 0.6621 0.6241 0.6241 0.5886 0.4860 0.4860 0.3997
0.3997 0.4535 0.4535 0.3723 0.1262 0.3337 0.2959 0.2713 0.2713 0.2510
0.2379 0.2379 0.2357 0.1941 0.1873 0.1750 0.1702 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80915010
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399819.33586693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56131156
PAW double counting = 62113.24660812 -60492.66718729
entropy T*S EENTRO = 0.00241433
eigenvalues EBANDS = -2486.63044688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61068650 eV
energy without entropy = -416.61310083 energy(sigma->0) = -416.61149128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.1777848E+00 (-0.7025412E-03)
number of electron 674.0000015 magnetization 1.1742470
augmentation part 200.1521091 magnetization 1.0596246
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.047005 electrons x Angstroem
Tr[quadrupol] -14405.732261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 3.095335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79779E-01 rms(broyden)= 0.79777E-01
rms(prec ) = 0.85828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
21.7418 2.8165 2.8165 2.4822 2.4822 1.8886 1.8886 1.2843 1.0895 1.0895
1.0474 1.0474 0.6613 0.6613 0.6341 0.6341 0.6374 0.4877 0.4877 0.4666
0.4666 0.3998 0.3998 0.3546 0.3546 0.1262 0.3058 0.2715 0.2715 0.2705
0.2375 0.2399 0.2399 0.1941 0.1873 0.1702 0.1750 0.1658 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74745030
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399793.26864678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27227550
PAW double counting = 62119.72324459 -60499.23397152
entropy T*S EENTRO = 0.00263031
eigenvalues EBANDS = -2516.43478419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78847131 eV
energy without entropy = -416.79110162 energy(sigma->0) = -416.78934808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11750
total energy-change (2. order) :-0.1551661E+00 (-0.7013871E-03)
number of electron 674.0000015 magnetization 0.9303766
augmentation part 200.1691073 magnetization 0.8552717
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.115923 electrons x Angstroem
Tr[quadrupol] -14404.545036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction 6.941982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54653E-01 rms(broyden)= 0.54650E-01
rms(prec ) = 0.56542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
22.1219 2.9839 2.9839 2.4934 2.4934 1.8525 1.8525 1.3309 1.1029 1.1029
1.0905 1.0905 0.6560 0.6560 0.6456 0.6456 0.6117 0.4875 0.4875 0.5140
0.5140 0.3999 0.3999 0.4060 0.3616 0.3616 0.1262 0.3026 0.2714 0.2714
0.2604 0.2389 0.2403 0.2403 0.1941 0.1873 0.1750 0.1658 0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59376884
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399764.66470605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00061326
PAW double counting = 62124.53172028 -60504.11478341
entropy T*S EENTRO = 0.00208489
eigenvalues EBANDS = -2548.69566571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94363741 eV
energy without entropy = -416.94572230 energy(sigma->0) = -416.94433238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.6462866E-01 (-0.2935146E-03)
number of electron 674.0000015 magnetization 0.6589532
augmentation part 200.1777832 magnetization 0.6169043
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.165225 electrons x Angstroem
Tr[quadrupol] -14403.736423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction 8.908496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45303E-01 rms(broyden)= 0.45302E-01
rms(prec ) = 0.46881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
22.4115 3.2602 3.2602 2.5093 2.5093 2.3633 1.4738 1.4738 1.1133 1.1133
1.0621 1.0621 0.7803 0.7803 0.6554 0.6554 0.6286 0.6286 0.4872 0.4872
0.4904 0.4904 0.3998 0.3998 0.3764 0.3764 0.1262 0.3191 0.2945 0.2713
0.2713 0.2564 0.2378 0.2397 0.2397 0.1941 0.1873 0.1750 0.1702 0.1658
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.55987739
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399746.83606739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86944333
PAW double counting = 62124.89457769 -60504.48192169
entropy T*S EENTRO = 0.00201851
eigenvalues EBANDS = -2568.41952440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00826607 eV
energy without entropy = -417.01028458 energy(sigma->0) = -417.00893891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.5365969E-01 (-0.5482898E-03)
number of electron 674.0000015 magnetization 0.6334513
augmentation part 200.1882642 magnetization 0.6099349
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.241870 electrons x Angstroem
Tr[quadrupol] -14402.281194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction 7.989451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48887E-01 rms(broyden)= 0.48885E-01
rms(prec ) = 0.57825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
22.3946 4.2322 2.7070 2.7070 2.5125 2.5125 1.6161 1.6161 1.1351 1.1351
1.0099 1.0099 0.9478 0.7794 0.6578 0.6578 0.6313 0.6313 0.4874 0.4874
0.5346 0.5346 0.3998 0.3998 0.4349 0.1262 0.3595 0.3595 0.3097 0.2887
0.2712 0.2712 0.2512 0.2397 0.2397 0.2379 0.1941 0.1873 0.1750 0.1702
0.1658 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63991960
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399720.68633199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72755483
PAW double counting = 62125.96420329 -60505.55059834
entropy T*S EENTRO = 0.00209525
eigenvalues EBANDS = -2593.56209889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06192576 eV
energy without entropy = -417.06402101 energy(sigma->0) = -417.06262418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11680
total energy-change (2. order) :-0.5011803E-01 (-0.4963312E-03)
number of electron 674.0000015 magnetization 0.5740428
augmentation part 200.1932275 magnetization 0.5251275
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.286408 electrons x Angstroem
Tr[quadrupol] -14401.131132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002400 eV
added-field ion interaction 7.751575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42568E-01 rms(broyden)= 0.42567E-01
rms(prec ) = 0.50509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
22.2240 5.6721 2.5124 2.5124 2.6814 2.6814 1.8278 1.8278 1.1294 1.1294
1.0979 1.0979 1.0789 0.7358 0.7358 0.6558 0.6558 0.6364 0.6364 0.4871
0.4871 0.5019 0.5019 0.3998 0.3998 0.3839 0.3839 0.1262 0.3336 0.3038
0.2715 0.2715 0.2778 0.2493 0.2379 0.2397 0.2397 0.1941 0.1873 0.1750
0.1702 0.1658 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.40135498
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399700.00901132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61589441
PAW double counting = 62131.25217251 -60510.86383758
entropy T*S EENTRO = 0.00171534
eigenvalues EBANDS = -2613.91366264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11204379 eV
energy without entropy = -417.11375913 energy(sigma->0) = -417.11261557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11937
total energy-change (2. order) :-0.6298530E-01 (-0.6444708E-03)
number of electron 674.0000015 magnetization 0.1874376
augmentation part 200.1916614 magnetization 0.1307481
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.299484 electrons x Angstroem
Tr[quadrupol] -14400.281149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002624 eV
added-field ion interaction 7.211907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34758E-01 rms(broyden)= 0.34758E-01
rms(prec ) = 0.38969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.4154 6.7828 2.8242 2.8242 2.5144 2.5144 1.8278 1.8278 1.2527 1.1167
1.1167 1.1308 1.1308 0.7650 0.7650 0.6556 0.6556 0.6335 0.6335 0.4871
0.4871 0.5189 0.5189 0.3998 0.3998 0.4622 0.3735 0.3735 0.1262 0.3279
0.3027 0.2714 0.2714 0.2756 0.2489 0.2396 0.2396 0.2378 0.1941 0.1873
0.1750 0.1702 0.1658 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.86146359
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399686.12002003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52555266
PAW double counting = 62137.61778948 -60517.25334367
entropy T*S EENTRO = 0.00186901
eigenvalues EBANDS = -2627.21167064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17502909 eV
energy without entropy = -417.17689811 energy(sigma->0) = -417.17565210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.6076954E-01 (-0.3705334E-03)
number of electron 674.0000015 magnetization -0.1762421
augmentation part 200.1903145 magnetization -0.1593620
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.288439 electrons x Angstroem
Tr[quadrupol] -14400.569834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002434 eV
added-field ion interaction 19.854846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28301E-01 rms(broyden)= 0.28300E-01
rms(prec ) = 0.29481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
22.6718 5.9529 2.8909 2.4520 2.4520 2.0645 1.5987 1.5987 0.9505 0.9505
0.8957 0.8957 0.6658 0.6658 0.5338 0.5338 0.6087 0.6087 0.4837 0.4837
0.4447 0.4447 0.1267 0.3607 0.3607 0.3631 0.3283 0.1648 0.1648 0.1666
0.1761 0.1870 0.1956 0.2972 0.2835 0.2729 0.2383 0.2383 0.2450 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.50459210
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399681.13731290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46017705
PAW double counting = 62135.41661368 -60515.03284387
entropy T*S EENTRO = 0.00194429
eigenvalues EBANDS = -2644.85229947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23579863 eV
energy without entropy = -417.23774292 energy(sigma->0) = -417.23644673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11971
total energy-change (2. order) :-0.2823259E-01 (-0.3995717E-03)
number of electron 674.0000015 magnetization -0.0537515
augmentation part 200.1806975 magnetization 0.0415747
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.244926 electrons x Angstroem
Tr[quadrupol] -14400.636461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001755 eV
added-field ion interaction 11.744225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27617E-01 rms(broyden)= 0.27615E-01
rms(prec ) = 0.28440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
22.5445 6.3034 2.9135 2.4528 2.4528 2.0559 1.5598 1.5598 0.9545 0.9545
1.0184 1.0184 0.6768 0.6768 0.5603 0.5603 0.6097 0.5793 0.5793 0.4542
0.4542 0.4250 0.4250 0.1195 0.3643 0.3643 0.3497 0.1659 0.1659 0.1666
0.1761 0.1871 0.1952 0.3029 0.3029 0.2826 0.2737 0.2390 0.2390 0.2456
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.39465034
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399691.24288730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48588163
PAW double counting = 62129.73559705 -60509.28886820
entropy T*S EENTRO = 0.00229880
eigenvalues EBANDS = -2626.75403403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26403122 eV
energy without entropy = -417.26633001 energy(sigma->0) = -417.26479748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.2741309E-01 (-0.1390483E-03)
number of electron 674.0000015 magnetization 0.0186940
augmentation part 200.1749216 magnetization 0.0836362
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.239387 electrons x Angstroem
Tr[quadrupol] -14400.805506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction 19.335284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25202E-01 rms(broyden)= 0.25201E-01
rms(prec ) = 0.31997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
22.4847 7.5846 2.9416 2.4551 2.4551 1.8599 1.8599 1.5558 1.5558 0.9655
0.9655 0.9919 0.7078 0.7078 0.6497 0.6497 0.6473 0.5555 0.5555 0.4900
0.4900 0.4517 0.4517 0.1194 0.3647 0.3647 0.3755 0.3438 0.1658 0.1658
0.1666 0.1761 0.1870 0.1952 0.3064 0.2864 0.2783 0.2388 0.2388 0.2448
0.2487 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.98578757
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399689.27911149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47354139
PAW double counting = 62134.56260110 -60514.11857988
entropy T*S EENTRO = 0.00216450
eigenvalues EBANDS = -2636.32117798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29144431 eV
energy without entropy = -417.29360881 energy(sigma->0) = -417.29216581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.4545569E-01 (-0.2325902E-03)
number of electron 674.0000015 magnetization -0.0891094
augmentation part 200.1674490 magnetization -0.0505177
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.237138 electrons x Angstroem
Tr[quadrupol] -14400.319261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 12.785870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23930E-01 rms(broyden)= 0.23929E-01
rms(prec ) = 0.33377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
22.6460 8.5675 2.9657 2.4580 2.4580 2.0885 2.0885 1.4207 1.4207 1.1587
0.9560 0.9560 0.7530 0.7530 0.6748 0.6748 0.4924 0.4924 0.5993 0.5188
0.5188 0.4696 0.4618 0.4618 0.1179 0.3622 0.3622 0.3650 0.3299 0.1660
0.1660 0.1666 0.1761 0.1871 0.1952 0.3010 0.2850 0.2753 0.2595 0.2393
0.2393 0.2444 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.43640538
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399687.94439751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44875600
PAW double counting = 62136.97199365 -60516.50647490
entropy T*S EENTRO = 0.00203971
eigenvalues EBANDS = -2631.14855284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33690000 eV
energy without entropy = -417.33893971 energy(sigma->0) = -417.33757991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.3496779E-01 (-0.5480828E-04)
number of electron 674.0000015 magnetization -0.1312468
augmentation part 200.1683224 magnetization -0.0784130
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.226267 electrons x Angstroem
Tr[quadrupol] -14400.598425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001498 eV
added-field ion interaction 18.275565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23152E-01 rms(broyden)= 0.23152E-01
rms(prec ) = 0.33883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
22.6447 9.3832 3.0114 2.4442 2.4442 2.1773 2.1773 1.3789 1.3789 1.3330
0.9466 0.9466 0.8760 0.8760 0.6679 0.6679 0.6169 0.6169 0.4953 0.4953
0.5113 0.5113 0.4406 0.4406 0.1128 0.4417 0.3676 0.3676 0.3515 0.1664
0.1664 0.1667 0.1761 0.1871 0.1952 0.3163 0.3000 0.2848 0.2737 0.2393
0.2393 0.2468 0.2468 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.92624782
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399687.83436532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41840139
PAW double counting = 62133.75639167 -60513.27124900
entropy T*S EENTRO = 0.00208721
eigenvalues EBANDS = -2636.77271205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37186779 eV
energy without entropy = -417.37395500 energy(sigma->0) = -417.37256353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.3426445E-01 (-0.3933165E-04)
number of electron 674.0000015 magnetization -0.0012469
augmentation part 200.1723090 magnetization 0.0503345
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.217132 electrons x Angstroem
Tr[quadrupol] -14400.723062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001379 eV
added-field ion interaction 20.129147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21393E-01 rms(broyden)= 0.21393E-01
rms(prec ) = 0.31036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
16.2377 8.6732 2.4193 2.4193 2.7122 2.1623 1.9092 1.3178 1.3178 1.0074
1.0074 0.8282 0.8282 0.8023 0.5916 0.5916 0.6415 0.4967 0.4967 0.5833
0.4701 0.4701 0.0961 0.3621 0.3621 0.1874 0.1754 0.1693 0.1655 0.1664
0.3044 0.3044 0.3218 0.2940 0.2189 0.2724 0.2517 0.2414 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.77994826
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399687.74910755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38196102
PAW double counting = 62130.07001937 -60509.57711473
entropy T*S EENTRO = 0.00213493
eigenvalues EBANDS = -2638.71730403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40613224 eV
energy without entropy = -417.40826716 energy(sigma->0) = -417.40684388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.3067436E-01 (-0.4634760E-04)
number of electron 674.0000015 magnetization 0.0680156
augmentation part 200.1739578 magnetization 0.0824202
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.211618 electrons x Angstroem
Tr[quadrupol] -14400.782467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001310 eV
added-field ion interaction 20.249316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12730E-01 rms(broyden)= 0.12730E-01
rms(prec ) = 0.17480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
15.6208 10.4956 2.4120 2.4120 2.7031 2.3026 1.8786 1.3545 1.3545 1.0507
1.0507 0.8212 0.8212 0.8250 0.6936 0.5966 0.5966 0.6085 0.4960 0.4960
0.4706 0.4706 0.0938 0.3897 0.3675 0.1875 0.1695 0.1654 0.1664 0.1754
0.3250 0.3250 0.2176 0.3088 0.3058 0.2935 0.2721 0.2527 0.2454 0.2431
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.90018585
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399689.09308589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35573949
PAW double counting = 62130.77514211 -60510.29546846
entropy T*S EENTRO = 0.00220064
eigenvalues EBANDS = -2637.48485084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43680659 eV
energy without entropy = -417.43900724 energy(sigma->0) = -417.43754014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1719119E-01 (-0.1676875E-04)
number of electron 674.0000015 magnetization 0.0186067
augmentation part 200.1724941 magnetization 0.0117003
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.205622 electrons x Angstroem
Tr[quadrupol] -14400.862903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction 20.289067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71531E-02 rms(broyden)= 0.71524E-02
rms(prec ) = 0.84815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
15.7239 10.9251 2.4230 2.4230 2.6839 2.4196 1.8756 1.5234 1.5234 1.1139
1.1139 0.8154 0.8154 0.7731 0.7731 0.6023 0.6023 0.6333 0.4915 0.4915
0.4856 0.4856 0.4712 0.0926 0.3806 0.3440 0.3440 0.1653 0.1697 0.1663
0.1754 0.1875 0.3240 0.2116 0.2960 0.2960 0.2909 0.2719 0.2526 0.2412
0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.94000985
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399690.70141814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34472875
PAW double counting = 62131.01865714 -60510.53734687
entropy T*S EENTRO = 0.00210886
eigenvalues EBANDS = -2635.92406786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45399778 eV
energy without entropy = -417.45610664 energy(sigma->0) = -417.45470073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9475
total energy-change (2. order) :-0.6459644E-02 (-0.9433033E-05)
number of electron 674.0000015 magnetization 0.0194731
augmentation part 200.1730480 magnetization 0.0210199
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.197089 electrons x Angstroem
Tr[quadrupol] -14400.932177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001136 eV
added-field ion interaction 19.447078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44829E-02 rms(broyden)= 0.44827E-02
rms(prec ) = 0.59176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
15.5968 11.7172 2.4303 2.4303 2.6579 2.4967 1.9175 1.5475 1.5475 1.2408
1.2408 0.8291 0.8291 0.8133 0.8133 0.6893 0.5994 0.5994 0.6008 0.4914
0.4914 0.4713 0.4713 0.0915 0.4453 0.3474 0.3474 0.3492 0.1653 0.1663
0.1702 0.1754 0.1876 0.2090 0.3104 0.3035 0.2934 0.2826 0.2716 0.2525
0.2445 0.2445 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.09812173
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399692.22834034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33792632
PAW double counting = 62129.52765234 -60509.04566918
entropy T*S EENTRO = 0.00220844
eigenvalues EBANDS = -2633.55568723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46045742 eV
energy without entropy = -417.46266587 energy(sigma->0) = -417.46119357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8910
total energy-change (2. order) :-0.3787559E-02 (-0.7768617E-05)
number of electron 674.0000015 magnetization 0.0294317
augmentation part 200.1729059 magnetization 0.0280552
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.188879 electrons x Angstroem
Tr[quadrupol] -14401.004588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001044 eV
added-field ion interaction 18.637051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32882E-02 rms(broyden)= 0.32879E-02
rms(prec ) = 0.42033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
15.4626 12.2217 2.4305 2.4305 2.6166 2.6166 1.9597 1.5806 1.5806 1.3176
1.3176 0.8504 0.8504 0.8722 0.8722 0.7019 0.6061 0.6061 0.6118 0.4790
0.4790 0.4903 0.4903 0.4737 0.0929 0.3821 0.3714 0.3363 0.3363 0.1653
0.1664 0.1701 0.1755 0.1876 0.2090 0.3113 0.3008 0.2935 0.2713 0.2722
0.2502 0.2443 0.2443 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.28818740
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399694.01464201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33565911
PAW double counting = 62128.80823715 -60508.32709643
entropy T*S EENTRO = 0.00221913
eigenvalues EBANDS = -2630.96013983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46424498 eV
energy without entropy = -417.46646411 energy(sigma->0) = -417.46498469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7995
total energy-change (2. order) :-0.1347465E-02 (-0.3409487E-05)
number of electron 674.0000015 magnetization 0.0260428
augmentation part 200.1725500 magnetization 0.0208456
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.183725 electrons x Angstroem
Tr[quadrupol] -14401.061904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction 18.128415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19964E-02 rms(broyden)= 0.19960E-02
rms(prec ) = 0.21308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
10.7334 10.7334 2.5550 2.5550 2.7988 2.3705 1.6471 1.6471 1.4064 1.4064
0.8131 0.8131 0.8124 0.7173 0.6124 0.6124 0.6620 0.6620 0.4746 0.4746
0.5114 0.0803 0.4506 0.3590 0.3590 0.1871 0.1757 0.1690 0.1652 0.1661
0.3372 0.3103 0.2951 0.2374 0.2417 0.2448 0.2524 0.2756 0.2718 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.77960818
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399695.40592386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33634126
PAW double counting = 62128.75994938 -60508.28062088
entropy T*S EENTRO = 0.00221448
eigenvalues EBANDS = -2629.06049150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46559245 eV
energy without entropy = -417.46780693 energy(sigma->0) = -417.46633061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6651
total energy-change (2. order) :-0.1200273E-03 (-0.1592898E-05)
number of electron 674.0000015 magnetization 0.0127409
augmentation part 200.1725771 magnetization 0.0093771
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.180810 electrons x Angstroem
Tr[quadrupol] -14401.134183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000956 eV
added-field ion interaction 18.380312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24743E-02 rms(broyden)= 0.24741E-02
rms(prec ) = 0.29913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
10.8273 10.8273 2.6214 2.6214 2.8651 2.5000 2.0077 1.7171 1.3437 1.3437
0.8069 0.8069 0.8078 0.8078 0.6577 0.6577 0.6586 0.6586 0.5275 0.5275
0.5647 0.0615 0.4271 0.4145 0.1871 0.1756 0.1687 0.1654 0.1660 0.3486
0.3486 0.3132 0.3132 0.2956 0.2745 0.2386 0.2422 0.2431 0.2535 0.2618
0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.03153599
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399696.43913073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33954633
PAW double counting = 62129.20359661 -60508.72887753
entropy T*S EENTRO = 0.00220725
eigenvalues EBANDS = -2628.27792090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46571247 eV
energy without entropy = -417.46791973 energy(sigma->0) = -417.46644822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7042
total energy-change (2. order) :-0.1058085E-02 (-0.1635883E-05)
number of electron 674.0000015 magnetization 0.0096063
augmentation part 200.1728977 magnetization 0.0086436
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.177414 electrons x Angstroem
Tr[quadrupol] -14401.160258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000921 eV
added-field ion interaction 18.035099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15024E-02 rms(broyden)= 0.15022E-02
rms(prec ) = 0.18069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
11.0412 11.0412 2.5943 2.5943 2.9566 2.5467 2.1551 1.5251 1.5251 1.3851
1.0976 0.8099 0.8099 0.8417 0.6718 0.6718 0.6160 0.6160 0.6360 0.5157
0.5157 0.0612 0.4519 0.4519 0.3581 0.3581 0.3502 0.1871 0.1757 0.1688
0.1654 0.1660 0.3174 0.3077 0.2954 0.2304 0.2733 0.2417 0.2440 0.2518
0.2548 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.68635858
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399696.98776605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33821339
PAW double counting = 62129.00714349 -60508.53384400
entropy T*S EENTRO = 0.00221323
eigenvalues EBANDS = -2627.38241968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46677056 eV
energy without entropy = -417.46898379 energy(sigma->0) = -417.46750830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6659
total energy-change (2. order) :-0.6225544E-03 (-0.9236710E-06)
number of electron 674.0000015 magnetization 0.0041357
augmentation part 200.1731175 magnetization 0.0035109
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.176504 electrons x Angstroem
Tr[quadrupol] -14401.160714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000911 eV
added-field ion interaction 17.942532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81791E-03 rms(broyden)= 0.81749E-03
rms(prec ) = 0.88702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
11.1437 11.1437 2.5959 2.5959 2.9835 2.4768 2.1394 1.8174 1.8174 1.1912
1.1912 0.8118 0.8118 0.8291 0.0634 0.7366 0.6370 0.6370 0.6394 0.6394
0.5118 0.5118 0.5715 0.4509 0.3826 0.1869 0.1756 0.1690 0.1653 0.1660
0.3679 0.3541 0.2228 0.3128 0.3128 0.3042 0.2953 0.2733 0.2597 0.2523
0.2412 0.2437 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.59380058
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.00911092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33743387
PAW double counting = 62128.86000455 -60508.38504911
entropy T*S EENTRO = 0.00221528
eigenvalues EBANDS = -2627.27001785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46739311 eV
energy without entropy = -417.46960839 energy(sigma->0) = -417.46813154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4894
total energy-change (2. order) :-0.3747849E-03 (-0.2929365E-06)
number of electron 674.0000015 magnetization -0.0001372
augmentation part 200.1730945 magnetization 0.0003808
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.176340 electrons x Angstroem
Tr[quadrupol] -14401.133656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000910 eV
added-field ion interaction 17.399730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54177E-03 rms(broyden)= 0.54123E-03
rms(prec ) = 0.60434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
11.1724 11.1724 2.6178 2.6178 3.1052 2.3902 2.0616 1.9668 1.9668 1.1792
1.1792 0.8086 0.8086 0.8338 0.8338 0.6451 0.6451 0.6439 0.6439 0.6317
0.5466 0.5466 0.0654 0.4564 0.4109 0.3588 0.3588 0.3620 0.1871 0.1756
0.1688 0.1653 0.1660 0.2227 0.3171 0.3126 0.2933 0.2954 0.2728 0.2593
0.2523 0.2416 0.2435 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.05100026
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399696.99588439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33717661
PAW double counting = 62128.73900738 -60508.26151687
entropy T*S EENTRO = 0.00221468
eigenvalues EBANDS = -2626.74309606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46776790 eV
energy without entropy = -417.46998258 energy(sigma->0) = -417.46850613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4197
total energy-change (2. order) :-0.2398800E-03 (-0.1275380E-06)
number of electron 674.0000015 magnetization -0.0041642
augmentation part 200.1730183 magnetization -0.0028481
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.175747 electrons x Angstroem
Tr[quadrupol] -14401.139678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000904 eV
added-field ion interaction 17.341301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38467E-03 rms(broyden)= 0.38393E-03
rms(prec ) = 0.47817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
10.9697 8.0771 3.9224 2.2443 2.1361 1.8293 1.8293 1.1615 1.1615 1.2647
1.2647 0.9285 0.6371 0.6371 0.8182 0.6865 0.6283 0.6283 0.5363 0.5363
0.0593 0.3990 0.3990 0.4011 0.1765 0.1651 0.1660 0.1701 0.3536 0.3596
0.3260 0.2224 0.3112 0.2959 0.2917 0.2725 0.2612 0.2430 0.2478 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.99257801
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.12247114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33725670
PAW double counting = 62128.65412741 -60508.17517008
entropy T*S EENTRO = 0.00221495
eigenvalues EBANDS = -2626.55987412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46800778 eV
energy without entropy = -417.47022272 energy(sigma->0) = -417.46874609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5105
total energy-change (2. order) :-0.2741458E-03 (-0.1708556E-06)
number of electron 674.0000015 magnetization -0.0054384
augmentation part 200.1729619 magnetization -0.0036008
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.174907 electrons x Angstroem
Tr[quadrupol] -14401.121216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000895 eV
added-field ion interaction 16.736552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76180E-03 rms(broyden)= 0.76142E-03
rms(prec ) = 0.10102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
11.1775 8.9125 4.0081 2.2043 2.2043 1.8451 1.8451 1.1745 1.1745 1.3505
1.3505 1.0366 0.6366 0.6366 0.8103 0.6937 0.6471 0.6471 0.5404 0.5404
0.0580 0.4680 0.4220 0.3929 0.3689 0.3689 0.1763 0.1703 0.1652 0.1660
0.3447 0.3248 0.2216 0.3077 0.2952 0.2786 0.2730 0.2587 0.2480 0.2428
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.38783678
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.28538165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33719139
PAW double counting = 62128.58491447 -60508.10509365
entropy T*S EENTRO = 0.00221696
eigenvalues EBANDS = -2625.79329671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46828192 eV
energy without entropy = -417.47049889 energy(sigma->0) = -417.46902091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3679
total energy-change (2. order) :-0.1539511E-03 (-0.1177634E-06)
number of electron 674.0000015 magnetization -0.0037346
augmentation part 200.1729658 magnetization -0.0018701
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.174331 electrons x Angstroem
Tr[quadrupol] -14401.126969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction 16.681430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73427E-03 rms(broyden)= 0.73388E-03
rms(prec ) = 0.10012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
11.1873 9.2551 3.9685 2.1990 2.1990 1.8560 1.8560 1.4781 1.4781 1.1618
1.1618 1.1403 0.6411 0.6411 0.8101 0.7194 0.6645 0.6645 0.5977 0.5375
0.5375 0.0570 0.3935 0.3935 0.4036 0.1763 0.1702 0.1652 0.1660 0.3573
0.3573 0.3312 0.3244 0.2209 0.3072 0.2953 0.2744 0.2744 0.2596 0.2483
0.2425 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.33272115
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.40478818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33723205
PAW double counting = 62128.58621521 -60508.10629998
entropy T*S EENTRO = 0.00221611
eigenvalues EBANDS = -2625.61906273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46843588 eV
energy without entropy = -417.47065199 energy(sigma->0) = -417.46917458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3364
total energy-change (2. order) :-0.6939280E-04 (-0.7539215E-07)
number of electron 674.0000015 magnetization -0.0031631
augmentation part 200.1729539 magnetization -0.0018269
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.173970 electrons x Angstroem
Tr[quadrupol] -14401.105987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000885 eV
added-field ion interaction 16.127809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50056E-03 rms(broyden)= 0.50000E-03
rms(prec ) = 0.67563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
11.2175 9.2063 4.2043 2.2925 2.2925 1.8382 1.8382 1.7053 1.1938 1.1938
1.2558 1.2558 0.6419 0.6419 0.8051 0.8051 0.6802 0.6802 0.6673 0.0584
0.5533 0.5533 0.4497 0.4022 0.4022 0.4035 0.3741 0.1763 0.1698 0.1653
0.1660 0.3502 0.3235 0.3099 0.2210 0.2953 0.2816 0.2407 0.2433 0.2477
0.2746 0.2597 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.77910383
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.52416432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33743526
PAW double counting = 62128.62895654 -60508.14940365
entropy T*S EENTRO = 0.00221666
eigenvalues EBANDS = -2624.94598007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46850527 eV
energy without entropy = -417.47072193 energy(sigma->0) = -417.46924415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.5154516E-04 (-0.4483963E-07)
number of electron 674.0000015 magnetization -0.0045268
augmentation part 200.1729506 magnetization -0.0033716
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.173628 electrons x Angstroem
Tr[quadrupol] -14401.110338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000882 eV
added-field ion interaction 16.096112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42328E-03 rms(broyden)= 0.42261E-03
rms(prec ) = 0.55616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
11.2408 8.9671 4.5092 2.4879 2.4879 1.9540 1.7976 1.7976 1.2213 1.2213
1.2254 1.2254 0.8813 0.8813 0.6393 0.6393 0.7127 0.7127 0.6497 0.5646
0.5294 0.5294 0.0601 0.4071 0.4071 0.4003 0.3727 0.1752 0.1698 0.1651
0.1660 0.1899 0.3511 0.3250 0.3104 0.3004 0.3004 0.2262 0.2836 0.2429
0.2489 0.2489 0.2595 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.74741067
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.61860106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33761306
PAW double counting = 62128.63797554 -60508.15858258
entropy T*S EENTRO = 0.00221690
eigenvalues EBANDS = -2624.81991982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46855681 eV
energy without entropy = -417.47077371 energy(sigma->0) = -417.46929578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) :-0.4979199E-04 (-0.3446716E-07)
number of electron 674.0000015 magnetization -0.0008908
augmentation part 200.1729677 magnetization 0.0005235
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.173306 electrons x Angstroem
Tr[quadrupol] -14401.088372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction 15.549169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36489E-03 rms(broyden)= 0.36412E-03
rms(prec ) = 0.46759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
10.1224 5.1652 3.8237 2.3050 2.3050 1.9877 1.3582 1.3582 1.1302 0.9806
0.9806 0.9437 0.7363 0.7363 0.8044 0.7411 0.6476 0.6476 0.6018 0.0723
0.4686 0.4686 0.4021 0.1760 0.1722 0.1645 0.1661 0.3630 0.3492 0.3295
0.3156 0.2276 0.2984 0.2943 0.2806 0.2521 0.2450 0.2461 0.2635 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.20047084
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.70436978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33767107
PAW double counting = 62128.64066503 -60508.16166591
entropy T*S EENTRO = 0.00221481
eigenvalues EBANDS = -2624.18692316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46860661 eV
energy without entropy = -417.47082141 energy(sigma->0) = -417.46934487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.7183648E-05 (-0.5610110E-07)
number of electron 674.0000015 magnetization -0.0008908
augmentation part 200.1729677 magnetization 0.0005235
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.173093 electrons x Angstroem
Tr[quadrupol] -14401.090996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000877 eV
added-field ion interaction 15.530017 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.18132099
Ewald energy TEWEN = 349857.45269718
-Hartree energ DENC = -399697.77232058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33787982
PAW double counting = 62128.70730830 -60508.22865289
entropy T*S EENTRO = 0.00221602
eigenvalues EBANDS = -2624.09969593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46861379 eV
energy without entropy = -417.47082981 energy(sigma->0) = -417.46935246
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9982 2 -73.9970 3 -73.9993 4 -73.9942 5 -73.9928
6 -73.9768 7 -73.9946 8 -73.9925 9 -73.9781 10 -73.9930
11 -73.9948 12 -73.9942 13 -73.9775 14 -73.9921 15 -73.9924
16 -73.9760 17 -74.5058 18 -74.4985 19 -74.5073 20 -74.4919
21 -74.5041 22 -74.4928 23 -74.4999 24 -74.4706 25 -74.5047
26 -74.5078 27 -74.4932 28 -74.4769 29 -74.5194 30 -74.5137
31 -74.4726 32 -74.5147 33 -74.4786 34 -74.4701 35 -74.4913
36 -74.4808 37 -74.4778 38 -74.4836 39 -74.4841 40 -74.4777
41 -74.4783 42 -74.4877 43 -74.4846 44 -74.4834 45 -74.4815
46 -74.4873 47 -74.4834 48 -74.4752 49 -74.0224 50 -73.9530
51 -74.2916 52 -73.9608 53 -73.9554 54 -73.9759 55 -73.9502
56 -73.9910 57 -73.9546 58 -73.9559 59 -73.9716 60 -73.9853
61 -73.9851 62 -73.9688 63 -73.9923 64 -73.9845 65 -41.4231
66 -41.1919 67 -40.0132 68 -40.7885 69 -78.0511 70 -77.3034
71 -75.8465 72 -76.0887 73 -94.2631
E-fermi : -0.3138 XC(G=0): -5.1540 alpha+bet : -5.3608
Fermi energy: -0.3138253968
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1172 1.00000
2 -22.5059 1.00000
3 -21.6417 1.00000
4 -20.4844 1.00000
5 -10.3393 1.00000
6 -10.0777 1.00000
7 -9.9370 1.00000
8 -9.6684 1.00000
9 -8.5819 1.00000
10 -8.1069 1.00000
11 -8.1013 1.00000
12 -8.1008 1.00000
13 -8.0979 1.00000
14 -8.0910 1.00000
15 -8.0905 1.00000
16 -7.7058 1.00000
17 -7.4515 1.00000
18 -7.4064 1.00000
19 -7.1918 1.00000
20 -7.1669 1.00000
21 -7.1627 1.00000
22 -7.1005 1.00000
23 -7.0243 1.00000
24 -7.0207 1.00000
25 -7.0199 1.00000
26 -7.0121 1.00000
27 -7.0097 1.00000
28 -7.0082 1.00000
29 -7.0068 1.00000
30 -7.0051 1.00000
31 -6.8359 1.00000
32 -6.5623 1.00000
33 -6.5586 1.00000
34 -6.5518 1.00000
35 -6.2723 1.00000
36 -6.2619 1.00000
37 -6.2612 1.00000
38 -6.2572 1.00000
39 -6.2557 1.00000
40 -6.2547 1.00000
41 -6.2533 1.00000
42 -6.2496 1.00000
43 -6.2492 1.00000
44 -6.2481 1.00000
45 -6.2472 1.00000
46 -6.2457 1.00000
47 -6.2434 1.00000
48 -6.2430 1.00000
49 -6.2396 1.00000
50 -6.1914 1.00000
51 -6.1592 1.00000
52 -6.1574 1.00000
53 -6.1504 1.00000
54 -6.1152 1.00000
55 -6.1084 1.00000
56 -6.0985 1.00000
57 -6.0936 1.00000
58 -6.0905 1.00000
59 -6.0882 1.00000
60 -6.0742 1.00000
61 -5.9465 1.00000
62 -5.8999 1.00000
63 -5.8963 1.00000
64 -5.8947 1.00000
65 -5.8896 1.00000
66 -5.8820 1.00000
67 -5.8132 1.00000
68 -5.7764 1.00000
69 -5.7727 1.00000
70 -5.7697 1.00000
71 -5.7674 1.00000
72 -5.7661 1.00000
73 -5.7234 1.00000
74 -5.4300 1.00000
75 -5.4218 1.00000
76 -5.4194 1.00000
77 -5.4181 1.00000
78 -5.4167 1.00000
79 -5.4143 1.00000
80 -5.3564 1.00000
81 -5.3338 1.00000
82 -5.3289 1.00000
83 -5.2743 1.00000
84 -5.2660 1.00000
85 -5.2627 1.00000
86 -5.2623 1.00000
87 -5.2614 1.00000
88 -5.2428 1.00000
89 -5.2275 1.00000
90 -5.2263 1.00000
91 -5.2228 1.00000
92 -5.2196 1.00000
93 -5.2149 1.00000
94 -5.2120 1.00000
95 -4.9527 1.00000
96 -4.8309 1.00000
97 -4.8186 1.00000
98 -4.8157 1.00000
99 -4.8113 1.00000
100 -4.8063 1.00000
101 -4.7834 1.00000
102 -4.7635 1.00000
103 -4.7622 1.00000
104 -4.7569 1.00000
105 -4.7551 1.00000
106 -4.7521 1.00000
107 -4.7511 1.00000
108 -4.7489 1.00000
109 -4.7450 1.00000
110 -4.7445 1.00000
111 -4.7413 1.00000
112 -4.7358 1.00000
113 -4.6976 1.00000
114 -4.6178 1.00000
115 -4.6125 1.00000
116 -4.6090 1.00000
117 -4.6059 1.00000
118 -4.6046 1.00000
119 -4.5413 1.00000
120 -4.3570 1.00000
121 -4.3357 1.00000
122 -4.3275 1.00000
123 -4.3241 1.00000
124 -4.3184 1.00000
125 -4.3159 1.00000
126 -4.3122 1.00000
127 -4.3095 1.00000
128 -4.3059 1.00000
129 -4.2527 1.00000
130 -4.2263 1.00000
131 -4.2207 1.00000
132 -4.2068 1.00000
133 -4.1753 1.00000
134 -4.1688 1.00000
135 -4.1590 1.00000
136 -4.1572 1.00000
137 -4.1533 1.00000
138 -4.1521 1.00000
139 -4.1240 1.00000
140 -4.0188 1.00000
141 -4.0107 1.00000
142 -4.0061 1.00000
143 -4.0032 1.00000
144 -4.0004 1.00000
145 -3.9949 1.00000
146 -3.9913 1.00000
147 -3.9884 1.00000
148 -3.9723 1.00000
149 -3.8832 1.00000
150 -3.8812 1.00000
151 -3.7856 1.00000
152 -3.7817 1.00000
153 -3.7776 1.00000
154 -3.7757 1.00000
155 -3.7713 1.00000
156 -3.7549 1.00000
157 -3.6996 1.00000
158 -3.6923 1.00000
159 -3.6888 1.00000
160 -3.5469 1.00000
161 -3.5314 1.00000
162 -3.5305 1.00000
163 -3.5280 1.00000
164 -3.5258 1.00000
165 -3.5172 1.00000
166 -3.4549 1.00000
167 -3.4426 1.00000
168 -3.4338 1.00000
169 -3.4317 1.00000
170 -3.4218 1.00000
171 -3.4168 1.00000
172 -3.4121 1.00000
173 -3.4102 1.00000
174 -3.3668 1.00000
175 -3.3632 1.00000
176 -3.3520 1.00000
177 -3.3434 1.00000
178 -3.3390 1.00000
179 -3.3367 1.00000
180 -3.3351 1.00000
181 -3.3332 1.00000
182 -3.3313 1.00000
183 -3.3300 1.00000
184 -3.3276 1.00000
185 -3.3265 1.00000
186 -3.3239 1.00000
187 -3.3202 1.00000
188 -3.3195 1.00000
189 -3.3137 1.00000
190 -3.3123 1.00000
191 -3.3098 1.00000
192 -3.3081 1.00000
193 -3.2961 1.00000
194 -3.2413 1.00000
195 -3.1965 1.00000
196 -3.1954 1.00000
197 -3.1875 1.00000
198 -3.1839 1.00000
199 -3.1820 1.00000
200 -3.1766 1.00000
201 -3.1358 1.00000
202 -3.1346 1.00000
203 -3.1249 1.00000
204 -3.1173 1.00000
205 -3.1125 1.00000
206 -3.0875 1.00000
207 -3.0778 1.00000
208 -3.0380 1.00000
209 -3.0352 1.00000
210 -3.0308 1.00000
211 -3.0111 1.00000
212 -3.0093 1.00000
213 -3.0056 1.00000
214 -2.9899 1.00000
215 -2.9679 1.00000
216 -2.9177 1.00000
217 -2.7423 1.00000
218 -2.6328 1.00000
219 -2.6279 1.00000
220 -2.6256 1.00000
221 -2.6249 1.00000
222 -2.6219 1.00000
223 -2.6160 1.00000
224 -2.5527 1.00000
225 -2.5511 1.00000
226 -2.5482 1.00000
227 -2.5461 1.00000
228 -2.5454 1.00000
229 -2.5419 1.00000
230 -2.5184 1.00000
231 -2.5146 1.00000
232 -2.5097 1.00000
233 -2.4442 1.00000
234 -2.4348 1.00000
235 -2.4098 1.00000
236 -2.3652 1.00000
237 -2.3606 1.00000
238 -2.3541 1.00000
239 -2.3528 1.00000
240 -2.3506 1.00000
241 -2.3399 1.00000
242 -2.2742 1.00000
243 -2.2577 1.00000
244 -2.2535 1.00000
245 -2.2494 1.00000
246 -2.2467 1.00000
247 -2.1541 1.00000
248 -1.9881 1.00000
249 -1.9808 1.00000
250 -1.9776 1.00000
251 -1.9585 1.00000
252 -1.9577 1.00000
253 -1.9560 1.00000
254 -1.9130 1.00000
255 -1.8989 1.00000
256 -1.8932 1.00000
257 -1.8828 1.00000
258 -1.8698 1.00000
259 -1.8660 1.00000
260 -1.8645 1.00000
261 -1.8632 1.00000
262 -1.8357 1.00000
263 -1.8331 1.00000
264 -1.8320 1.00000
265 -1.8295 1.00000
266 -1.8277 1.00000
267 -1.8234 1.00000
268 -1.7901 1.00000
269 -1.6838 1.00000
270 -1.6762 1.00000
271 -1.6749 1.00000
272 -1.6607 1.00000
273 -1.6449 1.00000
274 -1.6429 1.00000
275 -1.6034 1.00000
276 -1.5936 1.00000
277 -1.5878 1.00000
278 -1.5841 1.00000
279 -1.5686 1.00000
280 -1.5510 1.00000
281 -1.5401 1.00000
282 -1.5343 1.00000
283 -1.5299 1.00000
284 -1.5259 1.00000
285 -1.5246 1.00000
286 -1.5177 1.00000
287 -1.5075 1.00000
288 -1.3938 1.00000
289 -1.3933 1.00000
290 -1.3800 1.00000
291 -1.3775 1.00000
292 -1.3735 1.00000
293 -1.3718 1.00000
294 -1.3490 1.00000
295 -1.2784 1.00000
296 -1.2743 1.00000
297 -1.2621 1.00000
298 -1.0857 1.00000
299 -1.0803 1.00000
300 -1.0557 1.00000
301 -0.8852 1.00000
302 -0.8765 1.00000
303 -0.8553 1.00000
304 -0.8498 1.00000
305 -0.8472 1.00000
306 -0.8438 1.00000
307 -0.7999 1.00000
308 -0.7974 1.00000
309 -0.7688 1.00000
310 -0.6607 1.00000
311 -0.6544 1.00000
312 -0.6507 1.00000
313 -0.6450 1.00000
314 -0.6424 1.00000
315 -0.5772 1.00000
316 -0.5478 1.00000
317 -0.5382 1.00000
318 -0.4766 1.00002
319 -0.4527 1.00031
320 -0.4506 1.00038
321 -0.4431 1.00078
322 -0.3460 0.93874
323 -0.3359 0.83670
324 -0.2918 0.16468
325 -0.2888 0.12950
326 -0.2747 0.01449
327 -0.2732 0.00667
328 -0.2718 0.00019
329 -0.2696 -0.00863
330 -0.2693 -0.00986
331 -0.2660 -0.02010
332 -0.2632 -0.02640
333 -0.2628 -0.02717
334 -0.2611 -0.02991
335 -0.2422 -0.03054
336 -0.2248 -0.01520
337 -0.2220 -0.01307
338 -0.2194 -0.01126
339 -0.0723 -0.00000
340 -0.0679 -0.00000
341 -0.0557 -0.00000
342 -0.0482 -0.00000
343 -0.0456 -0.00000
344 -0.0420 -0.00000
345 -0.0387 -0.00000
346 -0.0383 -0.00000
347 -0.0211 -0.00000
348 -0.0196 -0.00000
349 -0.0154 -0.00000
350 -0.0118 -0.00000
351 -0.0094 -0.00000
352 -0.0066 -0.00000
353 0.1259 -0.00000
354 0.2506 -0.00000
355 0.2536 -0.00000
356 0.2597 -0.00000
357 0.2790 -0.00000
358 0.2802 -0.00000
359 0.2887 -0.00000
360 0.3888 -0.00000
361 0.6243 -0.00000
362 0.6285 -0.00000
363 0.6808 -0.00000
364 1.7391 0.00000
365 1.7406 0.00000
366 1.7424 0.00000
367 1.7446 0.00000
368 1.7459 0.00000
369 1.7464 0.00000
370 1.9321 0.00000
371 2.0236 0.00000
372 2.0504 0.00000
373 2.0606 0.00000
374 2.0748 0.00000
375 2.0786 0.00000
376 2.0859 0.00000
377 2.0927 0.00000
378 2.1793 0.00000
379 2.2556 0.00000
380 2.2607 0.00000
381 2.2676 0.00000
382 2.2773 0.00000
383 2.2837 0.00000
384 2.2983 0.00000
385 2.3420 0.00000
386 2.4121 0.00000
387 2.4216 0.00000
388 2.4550 0.00000
389 2.7560 0.00000
390 2.7624 0.00000
391 2.7686 0.00000
392 3.3638 0.00000
393 3.3877 0.00000
394 3.3920 0.00000
395 3.3997 0.00000
396 3.4151 0.00000
397 3.4998 0.00000
398 4.0933 0.00000
399 4.1902 0.00000
400 4.2695 0.00000
401 4.3689 0.00000
402 4.3935 0.00000
403 4.4616 0.00000
404 4.6674 0.00000
405 5.1431 0.00000
406 5.2069 0.00000
407 5.2123 0.00000
408 5.2276 0.00000
409 5.2572 0.00000
410 5.2699 0.00000
411 5.2837 0.00000
412 5.3528 0.00000
413 5.4653 0.00000
414 5.5728 0.00000
415 5.6366 0.00000
416 5.6880 0.00000
417 5.7501 0.00000
418 5.7804 0.00000
419 5.8018 0.00000
420 5.9298 0.00000
421 5.9506 0.00000
422 6.0303 0.00000
423 6.0854 0.00000
424 6.2116 0.00000
425 6.2578 0.00000
426 6.2964 0.00000
427 6.3262 0.00000
428 6.3653 0.00000
429 6.3963 0.00000
430 6.5402 0.00000
431 6.6910 0.00000
432 6.7979 0.00000
433 6.8056 0.00000
434 6.8538 0.00000
435 6.8739 0.00000
436 6.9491 0.00000
437 7.0223 0.00000
438 7.0575 0.00000
439 7.0707 0.00000
440 7.0788 0.00000
441 7.1462 0.00000
442 7.2283 0.00000
443 7.2652 0.00000
444 7.3187 0.00000
445 7.3286 0.00000
446 7.3932 0.00000
447 7.4420 0.00000
448 7.5121 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1171 1.00000
2 -22.5058 1.00000
3 -21.6415 1.00000
4 -20.4843 1.00000
5 -10.3390 1.00000
6 -10.0776 1.00000
7 -9.6954 1.00000
8 -9.6665 1.00000
9 -9.0139 1.00000
10 -8.4064 1.00000
11 -8.4028 1.00000
12 -8.3423 1.00000
13 -7.7493 1.00000
14 -7.6588 1.00000
15 -7.5145 1.00000
16 -7.5117 1.00000
17 -7.3836 1.00000
18 -7.2142 1.00000
19 -7.2016 1.00000
20 -7.1797 1.00000
21 -7.1726 1.00000
22 -7.1706 1.00000
23 -7.0157 1.00000
24 -6.9959 1.00000
25 -6.9433 1.00000
26 -6.9111 1.00000
27 -6.8373 1.00000
28 -6.8334 1.00000
29 -6.7939 1.00000
30 -6.7725 1.00000
31 -6.7649 1.00000
32 -6.6709 1.00000
33 -6.6596 1.00000
34 -6.6274 1.00000
35 -6.5559 1.00000
36 -6.5511 1.00000
37 -6.5380 1.00000
38 -6.4477 1.00000
39 -6.4355 1.00000
40 -6.4317 1.00000
41 -6.4122 1.00000
42 -6.4072 1.00000
43 -6.3089 1.00000
44 -6.3019 1.00000
45 -6.2855 1.00000
46 -6.2506 1.00000
47 -6.1979 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66433
E6 (eV) : -19.9002
E8 (eV) : -17.7642
% 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 385455.54291384690.73050************ -204.12326 335.66762 154.31465
Hartree395604.40408395009.02702************ -77.22845 223.30027 185.80873
E(xc) -2991.44872 -2992.19116 -3010.90482 -0.50860 0.41310 -0.19449
Local ************************799027.11094 253.42305 -551.27901 -350.67096
n-local 311.05625 310.29498 248.21584 -0.55964 0.74877 -0.95093
augment 3336.16312 3337.43828 3449.33542 1.35065 -0.89424 0.63598
Kinetic 9856.93295 9863.78309 10170.70271 27.49150 -7.63197 11.81609
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63447 -39.57053 -26.56754 -0.00035 -0.01922 -0.03426
-------------------------------------------------------------------------------------
Total -63.67390 -63.29377 6.86496 -0.15511 0.30532 0.72480
in kB -32.98671 -32.78978 3.55644 -0.08036 0.15817 0.37549
external pressure = -20.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.700E+00 0.304E+00 0.287E+04 -.670E+00 -.300E+00 -.287E+04 -.241E-01 -.751E-02 -.115E+01 -.637E-03 -.726E-03 -.359E-02
0.795E+00 0.127E+00 0.287E+04 -.794E+00 -.121E+00 -.287E+04 -.283E-02 -.301E-02 -.108E+01 -.101E-02 -.249E-03 -.390E-02
0.509E+00 -.234E+00 0.105E+04 -.511E+00 0.216E+00 -.105E+04 -.461E-03 -.330E-02 -.282E+00 -.116E-02 0.815E-04 -.127E-01
-.167E+01 -.531E+00 0.105E+04 0.169E+01 0.535E+00 -.105E+04 -.101E-01 -.257E-03 -.265E+00 0.699E-04 0.800E-03 -.131E-01
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.787E-02 -.152E-01 -.235E+00 0.137E-03 0.665E-03 -.121E-01
0.258E+01 0.920E-01 0.105E+04 -.258E+01 -.104E+00 -.105E+04 0.324E-01 -.222E-01 -.162E+00 -.107E-02 -.366E-03 -.131E-01
0.203E+00 0.200E+01 0.105E+04 -.233E+00 -.198E+01 -.105E+04 0.169E-01 -.236E-01 -.276E+00 -.105E-02 -.889E-03 -.120E-01
0.297E+01 0.217E+01 0.105E+04 -.297E+01 -.214E+01 -.105E+04 -.946E-02 0.926E-02 -.179E+00 -.947E-03 -.127E-02 -.123E-01
0.115E+00 -.234E+00 0.105E+04 -.999E-01 0.268E+00 -.105E+04 0.145E-03 -.338E-01 -.272E+00 0.155E-03 -.376E-03 -.119E-01
-.101E+01 -.351E-01 0.105E+04 0.109E+01 0.851E-01 -.105E+04 -.569E-02 -.172E-01 -.271E+00 0.397E-03 -.652E-03 -.127E-01
-.272E+01 -.872E+00 0.106E+04 0.271E+01 0.897E+00 -.106E+04 0.167E-01 -.173E-01 -.286E+00 0.121E-02 0.114E-02 -.127E-01
-.703E+00 -.320E+01 0.106E+04 0.707E+00 0.318E+01 -.106E+04 0.651E-02 0.133E-01 -.300E+00 0.114E-02 0.152E-02 -.123E-01
0.176E+01 -.722E+00 0.106E+04 -.178E+01 0.711E+00 -.106E+04 -.165E-01 -.157E-01 -.184E+00 -.216E-03 0.381E-04 -.128E-01
0.188E+01 -.694E+00 0.105E+04 -.188E+01 0.639E+00 -.105E+04 0.602E-02 -.743E-02 -.278E+00 -.125E-03 0.999E-03 -.130E-01
-.279E+01 0.195E+01 0.105E+04 0.279E+01 -.194E+01 -.105E+04 0.237E-01 -.334E-01 -.309E+00 0.825E-03 -.445E-03 -.128E-01
-.360E+00 0.146E+01 0.105E+04 0.355E+00 -.144E+01 -.105E+04 0.172E-01 -.127E-01 -.281E+00 0.150E-03 -.372E-03 -.126E-01
0.625E+00 0.257E+01 0.106E+04 -.690E+00 -.254E+01 -.106E+04 0.155E-01 -.147E-01 -.283E+00 -.276E-03 -.936E-03 -.126E-01
-.103E+00 -.117E+01 0.105E+04 0.116E+00 0.118E+01 -.105E+04 -.114E-01 -.492E-02 -.285E+00 0.746E-03 0.458E-04 -.123E-01
0.167E+01 0.121E+02 -.759E+03 -.189E+01 -.120E+02 0.759E+03 0.226E+00 -.117E+00 0.117E+00 -.445E-03 -.128E-02 -.140E-01
0.111E+02 -.120E+02 -.772E+03 -.111E+02 0.118E+02 0.772E+03 0.172E-02 0.179E+00 0.187E+00 -.369E-03 0.226E-03 -.143E-01
0.153E+02 0.784E+01 -.786E+03 -.150E+02 -.768E+01 0.786E+03 -.267E+00 -.162E+00 0.566E-01 -.550E-03 -.151E-02 -.142E-01
0.597E+01 -.487E+01 -.779E+03 -.595E+01 0.487E+01 0.779E+03 -.241E-01 -.212E-02 0.434E+00 -.128E-02 0.390E-03 -.141E-01
-.216E+01 0.137E+02 -.775E+03 0.221E+01 -.136E+02 0.775E+03 -.477E-01 -.296E-01 0.524E+00 -.639E-03 -.993E-03 -.136E-01
-.639E+00 -.765E-01 -.788E+03 0.658E+00 0.768E-01 0.787E+03 -.115E-01 0.568E-02 0.459E+00 -.132E-02 0.119E-03 -.137E-01
0.406E+01 0.111E+02 -.777E+03 -.405E+01 -.111E+02 0.777E+03 -.342E-02 -.300E-02 0.432E+00 -.843E-03 -.130E-02 -.139E-01
0.475E+01 -.477E+01 -.781E+03 -.470E+01 0.476E+01 0.780E+03 -.454E-01 0.844E-02 0.522E+00 -.673E-03 0.799E-03 -.140E-01
-.105E+02 -.698E+01 -.778E+03 0.105E+02 0.698E+01 0.778E+03 0.940E-02 -.195E-02 0.447E+00 0.355E-03 0.150E-02 -.135E-01
-.128E+02 0.834E+01 -.756E+03 0.127E+02 -.841E+01 0.755E+03 0.242E-02 0.657E-01 0.533E+00 0.638E-03 -.727E-04 -.133E-01
-.642E+01 -.120E+02 -.750E+03 0.640E+01 0.120E+02 0.750E+03 0.185E-01 -.109E-01 0.407E+00 0.130E-02 0.126E-02 -.137E-01
-.326E+01 0.366E+01 -.778E+03 0.329E+01 -.369E+01 0.777E+03 -.327E-01 0.315E-01 0.525E+00 0.343E-03 -.354E-03 -.134E-01
-.514E+01 -.801E+01 -.783E+03 0.514E+01 0.799E+01 0.783E+03 -.637E-02 0.216E-01 0.449E+00 0.740E-03 0.889E-03 -.137E-01
0.196E+01 0.151E+01 -.782E+03 -.200E+01 -.147E+01 0.782E+03 0.366E-01 -.350E-01 0.516E+00 0.598E-03 -.867E-03 -.136E-01
0.981E+00 -.129E+02 -.773E+03 -.105E+01 0.129E+02 0.773E+03 0.629E-01 -.142E-01 0.540E+00 0.125E-02 0.158E-02 -.139E-01
-.392E+01 0.405E+01 -.791E+03 0.391E+01 -.405E+01 0.791E+03 0.134E-01 0.875E-02 0.374E+00 0.891E-03 -.419E-03 -.135E-01
-.385E+02 0.205E+02 -.243E+04 0.390E+02 -.206E+02 0.243E+04 -.512E+00 0.601E-01 0.835E+00 0.114E-02 -.901E-04 -.477E-02
0.435E+01 0.779E+02 -.256E+04 -.416E+01 -.783E+02 0.256E+04 -.204E+00 0.355E+00 0.977E+00 -.395E-03 -.151E-02 -.511E-02
0.583E+02 0.191E+02 -.244E+04 -.584E+02 -.192E+02 0.244E+04 0.105E+00 0.110E+00 0.200E+01 -.494E-03 -.100E-02 -.435E-02
-.314E+02 0.522E+02 -.260E+04 0.314E+02 -.522E+02 0.260E+04 -.144E-02 0.188E-01 0.693E+00 0.617E-03 -.364E-03 -.460E-02
0.104E+02 -.817E+02 -.253E+04 -.102E+02 0.821E+02 0.253E+04 -.190E+00 -.404E+00 0.812E+00 0.111E-02 0.125E-02 -.486E-02
0.487E+01 -.212E+02 -.263E+04 -.489E+01 0.212E+02 0.263E+04 0.151E-01 0.111E-01 0.927E+00 0.480E-03 0.116E-02 -.490E-02
0.423E+02 -.474E+02 -.259E+04 -.424E+02 0.477E+02 0.259E+04 0.142E+00 -.249E+00 0.735E+00 -.132E-02 0.732E-03 -.466E-02
0.147E+01 0.117E+02 -.263E+04 -.147E+01 -.117E+02 0.263E+04 -.593E-02 0.234E-01 0.944E+00 -.105E-02 -.686E-04 -.487E-02
0.321E+02 0.407E+02 -.260E+04 -.323E+02 -.411E+02 0.260E+04 0.202E+00 0.374E+00 0.120E+01 -.661E-03 -.150E-02 -.540E-02
0.358E+02 0.669E+01 -.260E+04 -.362E+02 -.667E+01 0.260E+04 0.390E+00 -.181E-01 0.106E+01 -.112E-02 -.556E-03 -.477E-02
-.609E+01 0.164E+02 -.263E+04 0.608E+01 -.164E+02 0.263E+04 0.561E-02 -.399E-02 0.974E+00 0.446E-03 -.441E-03 -.488E-02
-.521E+02 0.990E+01 -.258E+04 0.521E+02 -.989E+01 0.258E+04 -.560E-01 -.889E-02 0.825E+00 0.478E-03 0.324E-03 -.453E-02
-.550E+01 0.274E+01 -.263E+04 0.550E+01 -.281E+01 0.263E+04 -.122E-02 0.680E-01 0.985E+00 -.352E-03 -.364E-03 -.559E-02
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.553E+02 0.257E+04 -.535E-03 0.307E-01 0.563E+00 0.118E-02 0.106E-02 -.517E-02
-.764E+00 -.311E+02 -.262E+04 0.792E+00 0.310E+02 0.262E+04 -.273E-01 0.291E-01 0.955E+00 0.921E-03 0.800E-03 -.545E-02
-.104E+02 -.205E+02 -.262E+04 0.104E+02 0.205E+02 0.262E+04 0.372E-01 -.276E-03 0.979E+00 -.970E-03 0.644E-03 -.510E-02
-.454E+02 0.912E+02 -.271E+03 0.493E+02 -.985E+02 0.269E+03 -.376E+01 0.716E+01 0.157E+01 0.472E-04 -.476E-04 0.316E-03
-.460E+02 -.651E+02 -.247E+03 0.499E+02 0.709E+02 0.242E+03 -.365E+01 -.559E+01 0.450E+01 0.732E-04 0.202E-04 0.292E-03
-.354E+02 0.670E+00 -.315E+03 0.421E+02 -.269E+00 0.316E+03 -.686E+01 -.401E+00 -.191E+01 0.903E-04 -.268E-04 0.399E-03
0.558E+02 -.771E+02 -.326E+03 -.597E+02 0.842E+02 0.328E+03 0.382E+01 -.715E+01 -.169E+01 -.875E-04 0.796E-04 0.420E-03
0.673E+01 0.296E+02 -.168E+04 -.363E+02 -.230E+02 0.170E+04 0.290E+02 -.674E+01 -.254E+02 0.273E-03 -.119E-03 0.194E-02
0.139E+03 0.638E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.556E+01 -.209E-03 -.337E-03 0.284E-02
-.324E+03 0.341E+02 -.144E+04 0.374E+03 -.373E+02 0.143E+04 -.488E+02 0.364E+01 0.716E+01 0.278E-03 -.730E-04 0.230E-02
0.138E+03 -.240E+03 -.143E+04 -.161E+03 0.281E+03 0.145E+04 0.228E+02 -.400E+02 -.202E+02 -.756E-04 0.218E-03 0.266E-02
0.953E+02 0.164E+03 -.145E+04 -.100E+03 -.173E+03 0.146E+04 0.528E+01 0.780E+01 -.195E+01 0.632E-04 -.105E-03 0.242E-02
-----------------------------------------------------------------------------------------------
-.143E+02 0.388E+01 0.335E+02 -.284E-13 -.256E-12 0.325E-10 0.143E+02 -.388E+01 -.329E+02 0.469E-03 -.346E-03 -.545E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08669 6.40126 29.04658 -0.006771 0.006471 -0.158705
9.70101 8.80131 29.04651 -0.001351 -0.003447 -0.161160
8.31535 6.40127 29.04663 0.004574 0.006796 -0.157312
6.92926 8.80156 29.04560 -0.002271 0.003883 -0.186985
12.47249 4.00057 29.04687 -0.007567 -0.002280 -0.149272
11.08629 1.60011 29.04562 -0.016631 -0.003548 -0.185631
9.70099 4.00059 29.04567 -0.001738 -0.001983 -0.184533
2.77146 1.60028 29.04676 -0.007684 0.001014 -0.153078
15.24442 8.80210 29.04583 -0.002581 0.017894 -0.179806
13.85848 6.40148 29.04684 -0.004513 0.011535 -0.150088
12.47279 8.80158 29.04576 0.000411 0.004495 -0.181726
5.54350 6.40144 29.04684 0.000696 0.010756 -0.150296
8.31570 1.60008 29.04565 0.013206 -0.004717 -0.185017
6.92961 4.00065 29.04680 0.007246 0.000098 -0.151681
5.54369 1.60011 29.04682 0.005303 -0.004110 -0.150953
4.15750 4.00073 29.04627 -0.003382 0.002072 -0.165911
12.47257 7.20037 2.26779 -0.003507 -0.021058 0.120989
11.08732 4.80095 2.26758 0.012661 0.004368 0.115153
9.70109 7.20085 2.26917 0.002763 -0.007945 0.159635
2.77305 4.79947 2.27134 0.036355 -0.034311 0.218180
11.08635 9.60130 2.26764 -0.013654 -0.006069 0.116776
4.15696 2.40167 2.27077 -0.015793 0.033875 0.202353
8.31572 9.60152 2.26727 0.015756 0.000113 0.106475
1.38836 2.40155 2.26948 0.069002 0.032016 0.166829
8.31536 4.80112 2.26725 0.005836 0.008978 0.106450
6.92971 7.20103 2.26746 0.011322 -0.003127 0.112793
5.54190 4.79978 2.27003 -0.040095 -0.026264 0.182168
4.15750 7.19890 2.26842 -0.001245 -0.061254 0.138693
9.70166 2.39955 2.26747 0.018208 -0.021347 0.112319
8.31561 0.00028 2.26748 0.012116 0.007379 0.112245
6.92745 2.40100 2.26823 -0.049954 0.017123 0.132790
11.08688 0.00040 2.26708 0.001809 0.010681 0.101034
5.53375 3.19809 4.53633 0.002422 0.002729 0.028516
4.15979 5.58854 4.54235 0.002632 0.000706 0.035859
2.78472 3.20183 4.55078 -0.001279 -0.000760 0.031954
12.47329 5.59671 4.52439 0.001095 -0.002621 0.041462
6.93542 0.79642 4.51765 -0.000119 0.004849 0.037889
11.09138 7.99616 4.52178 0.005504 0.005847 0.031592
4.15891 0.79101 4.52191 0.000608 0.005853 0.042232
13.86386 7.99714 4.51671 0.001787 0.000911 0.037618
9.70257 5.59298 4.52521 0.000224 -0.008121 0.031120
8.32171 3.18909 4.51138 -0.004272 -0.000994 0.036966
6.93387 5.60007 4.51808 -0.002502 -0.005532 0.038933
11.09181 3.19300 4.51752 -0.001842 -0.002208 0.041043
8.31556 7.99594 4.52318 -0.007144 0.004869 0.032134
1.38573 0.79732 4.51689 -0.001272 0.002480 0.036173
5.54188 7.99998 4.51443 -0.002545 -0.000392 0.038208
9.70362 0.79456 4.52797 0.001896 0.003714 0.029663
6.95712 3.98612 6.78131 -0.008724 0.007978 0.012380
5.55637 1.56535 6.81355 -0.006240 0.013296 0.004573
4.15945 3.98147 6.88282 0.002260 -0.002166 -0.097717
8.32286 1.58486 6.83369 0.000240 0.003289 -0.005742
5.55891 6.40841 6.81168 -0.005942 -0.019178 0.011197
15.24832 8.79120 6.82669 0.002741 0.006157 -0.014072
13.85120 6.40472 6.81990 0.006004 -0.009910 -0.004056
12.47860 8.78770 6.82389 -0.003144 0.000092 -0.015174
2.76619 1.56650 6.81625 0.007255 0.013534 0.002902
12.45469 3.99071 6.82014 0.013190 -0.001777 -0.004534
11.08902 1.58729 6.82643 -0.006197 -0.003346 -0.008431
9.70831 3.98800 6.82867 -0.005681 0.002884 -0.010341
9.70506 8.78236 6.82510 -0.004416 0.000922 -0.014032
8.32318 6.39083 6.83755 -0.005686 -0.006111 0.006181
6.93281 8.78812 6.82317 0.001213 -0.002019 -0.016141
11.08680 6.39075 6.82762 -0.001658 -0.000868 -0.014439
7.22443 3.38546 9.60569 0.128251 -0.105777 -0.067348
7.22264 4.89690 9.24249 0.189566 0.226663 -0.375717
5.17983 4.14119 9.38801 -0.203947 0.001122 -0.122079
3.78679 4.90889 9.32148 -0.041292 0.017299 0.036133
6.76556 4.22928 9.80157 -0.511029 -0.067518 -1.307562
4.21304 4.05271 9.11833 -0.083409 -0.022776 0.065275
8.48130 4.47429 11.73901 0.433615 0.444311 0.193031
6.44431 5.71626 12.49596 -0.102734 1.055402 -0.116811
7.05005 4.53219 11.95318 0.172046 -1.540921 1.738432
-----------------------------------------------------------------------------------
total drift: 0.000415 0.000295 0.001020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1329458498 eV
energy without entropy= -455.1351618682 energy(sigma->0) = -455.13368452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.842
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.277 7.197 7.840
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.194 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.761
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 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.151 0.616 0.352 2.119
66 1.147 0.632 0.349 2.128
67 1.134 0.715 0.333 2.182
68 1.168 0.623 0.349 2.141
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.625 0.000 0.780
73 0.524 0.695 0.118 1.338
--------------------------------------------------
tot 29.45 21.53 462.36 513.33
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): 6504.126
User time (sec): 5126.916
System time (sec): 1377.210
Elapsed time (sec): 6517.245
Maximum memory used (kb): 207108.
Average memory used (kb): N/A
Minor page faults: 638655
Major page faults: 9
Voluntary context switches: 3257