iterations/neb3_max1_image01_iter7_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 2024.10.02 20:25:29
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 2.77 18 2.77
19 2.77
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77
19 2.77
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.77
19 2.77
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.77 23 2.77
26 2.77
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.77
20 2.77
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 2.77 32 2.77
24 2.77
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 2.77 18 2.77
29 2.77
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
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 2.77 21 2.77
17 2.77
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 2.77 28 2.77
27 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.77 22 2.77
20 2.77
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 1 2.77 10 2.77 11 2.77
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.77 1 2.77 7 2.77
19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77
5 2.77 10 2.77 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 21 2.77 33 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.77 8 2.77 4 2.77
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 2.77 5 2.77 6 2.77 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.77 3 2.77 7 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.77 12 2.77 4 2.77
27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
14 2.77 12 2.77 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
6 2.77 13 2.77 7 2.77 48 2.77
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 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 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 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18
66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.339- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.285 0.593 0.430-
73 0.398 0.476 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666663900 0.666674070 0.999955630
0.416669850 0.916667920 0.999955210
0.416670130 0.666673910 0.999956120
0.166667620 0.916672150 0.999949190
0.916664100 0.416667350 0.999956340
0.916658530 0.166664380 0.999948570
0.666668740 0.416669030 0.999949510
0.166664630 0.166668390 0.999955980
0.916660220 0.916686000 0.999950220
0.916661160 0.666681340 0.999956130
0.666668250 0.916672780 0.999949860
0.166665840 0.666679420 0.999956630
0.666683200 0.166664410 0.999949060
0.416676730 0.416669060 0.999956420
0.416677740 0.166665060 0.999956290
0.166667780 0.416671290 0.999952110
0.750003990 0.749982650 0.077936920
0.750004570 0.500006490 0.077935500
0.500004300 0.749993490 0.077946830
0.000043390 0.499969430 0.077963340
0.499991610 0.999994950 0.077935820
0.249970870 0.250033110 0.077959180
0.250011480 0.999999540 0.077933310
0.000035610 0.250027330 0.077949660
0.499998800 0.500010680 0.077933120
0.250010570 0.749997430 0.077934260
0.249978760 0.499976930 0.077954010
0.000024030 0.749948840 0.077941740
0.750022450 0.249978780 0.077934620
0.750006080 0.000008280 0.077934880
0.499956330 0.250014370 0.077940580
0.999992090 0.000010510 0.077932150
0.332586340 0.333073540 0.156116400
0.084172280 0.582046290 0.156316530
0.084440790 0.333472030 0.156609110
0.833594050 0.582906700 0.155692200
0.584087280 0.082933690 0.155463030
0.584000920 0.832783980 0.155611760
0.333936840 0.082366930 0.155605520
0.834020740 0.832899870 0.155431400
0.583873350 0.582534570 0.155730450
0.584528220 0.332148660 0.155248610
0.333788780 0.583264260 0.155477970
0.834170400 0.332558100 0.155455510
0.333673880 0.832763860 0.155659530
0.083477310 0.083033300 0.155438560
0.083268000 0.833199530 0.155352460
0.833859050 0.082743490 0.155826350
0.419969530 0.415130160 0.233404170
0.419689670 0.162990820 0.234520700
0.167825450 0.414677210 0.237005690
0.668169200 0.165052840 0.235224200
0.167665600 0.667493290 0.234451140
0.917549010 0.915585200 0.234991900
0.915777730 0.667081660 0.234748400
0.667917970 0.915239380 0.234896450
0.167929640 0.163110460 0.234615080
0.915519990 0.415638750 0.234756220
0.917546970 0.165326990 0.234977230
0.668003760 0.415342080 0.235056340
0.418037060 0.914680590 0.234936580
0.417928470 0.665623820 0.235346220
0.167671290 0.915288640 0.234872550
0.667199090 0.665599550 0.235023820
0.474843310 0.352870230 0.330701560
0.396289810 0.509270860 0.318505840
0.252061850 0.431277840 0.323256500
0.086018670 0.511197010 0.320818310
0.391148780 0.440737410 0.338651950
0.169175670 0.422102030 0.313793240
0.531591670 0.464717850 0.403873460
0.284861980 0.592809490 0.430368360
0.397550440 0.476047080 0.409630880
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)
0.66666390 0.66667407 0.99995563
0.41666985 0.91666792 0.99995521
0.41667013 0.66667391 0.99995612
0.16666762 0.91667215 0.99994919
0.91666410 0.41666735 0.99995634
0.91665853 0.16666438 0.99994857
0.66666874 0.41666903 0.99994951
0.16666463 0.16666839 0.99995598
0.91666022 0.91668600 0.99995022
0.91666116 0.66668134 0.99995613
0.66666825 0.91667278 0.99994986
0.16666584 0.66667942 0.99995663
0.66668320 0.16666441 0.99994906
0.41667673 0.41666906 0.99995642
0.41667774 0.16666506 0.99995629
0.16666778 0.41667129 0.99995211
0.75000399 0.74998265 0.07793692
0.75000457 0.50000649 0.07793550
0.50000430 0.74999349 0.07794683
0.00004339 0.49996943 0.07796334
0.49999161 0.99999495 0.07793582
0.24997087 0.25003311 0.07795918
0.25001148 0.99999954 0.07793331
0.00003561 0.25002733 0.07794966
0.49999880 0.50001068 0.07793312
0.25001057 0.74999743 0.07793426
0.24997876 0.49997693 0.07795401
0.00002403 0.74994884 0.07794174
0.75002245 0.24997878 0.07793462
0.75000608 0.00000828 0.07793488
0.49995633 0.25001437 0.07794058
0.99999209 0.00001051 0.07793215
0.33258634 0.33307354 0.15611640
0.08417228 0.58204629 0.15631653
0.08444079 0.33347203 0.15660911
0.83359405 0.58290670 0.15569220
0.58408728 0.08293369 0.15546303
0.58400092 0.83278398 0.15561176
0.33393684 0.08236693 0.15560552
0.83402074 0.83289987 0.15543140
0.58387335 0.58253457 0.15573045
0.58452822 0.33214866 0.15524861
0.33378878 0.58326426 0.15547797
0.83417040 0.33255810 0.15545551
0.33367388 0.83276386 0.15565953
0.08347731 0.08303330 0.15543856
0.08326800 0.83319953 0.15535246
0.83385905 0.08274349 0.15582635
0.41996953 0.41513016 0.23340417
0.41968967 0.16299082 0.23452070
0.16782545 0.41467721 0.23700569
0.66816920 0.16505284 0.23522420
0.16766560 0.66749329 0.23445114
0.91754901 0.91558520 0.23499190
0.91577773 0.66708166 0.23474840
0.66791797 0.91523938 0.23489645
0.16792964 0.16311046 0.23461508
0.91551999 0.41563875 0.23475622
0.91754697 0.16532699 0.23497723
0.66800376 0.41534208 0.23505634
0.41803706 0.91468059 0.23493658
0.41792847 0.66562382 0.23534622
0.16767129 0.91528864 0.23487255
0.66719909 0.66559955 0.23502382
0.47484331 0.35287023 0.33070156
0.39628981 0.50927086 0.31850584
0.25206185 0.43127784 0.32325650
0.08601867 0.51119701 0.32081831
0.39114878 0.44073741 0.33865195
0.16917567 0.42210203 0.31379324
0.53159167 0.46471785 0.40387346
0.28486198 0.59280949 0.43036836
0.39755044 0.47604708 0.40963088
position of ions in cartesian coordinates (Angst):
11.08691037 6.40109578 29.05112094
9.70107974 8.80142100 29.05110874
8.31525355 6.40109425 29.05113518
6.92935347 8.80146161 29.05093385
12.47273783 4.00064700 29.05114157
11.08679711 1.60023422 29.05091583
9.70107359 4.00066313 29.05094314
2.77171197 1.60027272 29.05113111
15.24452320 8.80159459 29.05096377
13.85864529 6.40116559 29.05113547
12.47281394 8.80146766 29.05095331
5.54351153 6.40114715 29.05115000
8.31534579 1.60023451 29.05093007
6.92943734 4.00066342 29.05114390
5.54356386 1.60024075 29.05114012
4.15762547 4.00068483 29.05101868
12.47271056 7.20098620 2.26425535
11.08698664 4.80083084 2.26421410
9.70104909 7.20109028 2.26454326
2.77203660 4.80047501 2.26502292
11.08677899 9.60148856 2.26422340
4.15744808 2.40070217 2.26490206
8.31529973 9.60153263 2.26415047
1.38640881 2.40064667 2.26462548
8.31522090 4.80087107 2.26414495
6.92941544 7.20112811 2.26417807
5.54308663 4.80054702 2.26475186
4.15757032 7.20066157 2.26439539
9.70116877 2.40018052 2.26418853
8.31528831 0.00007950 2.26419609
6.92890799 2.40052224 2.26436169
11.08687056 0.00010091 2.26411677
5.53372801 3.19801793 4.53555766
4.15975416 5.58853902 4.54137192
2.78477212 3.20184405 4.54987207
12.47328802 5.59680028 4.52323363
6.93545603 0.79629090 4.51657569
11.09125615 7.99600624 4.52089665
4.15892131 0.79084913 4.52071537
13.86384333 7.99711896 4.51565676
9.70259671 5.59322726 4.52434488
8.32185541 3.18913767 4.51034627
6.93397909 5.60023340 4.51700973
11.09188301 3.19306892 4.51635721
8.31579376 7.99581306 4.52228449
1.38579554 0.79724731 4.51586477
5.54198392 7.99999616 4.51336336
9.70359630 0.79446468 4.52713101
6.95741347 3.98588761 6.78095364
5.55658886 1.56496240 6.81339153
4.15940636 3.98153860 6.88558648
8.32288727 1.58476096 6.83382990
5.55910742 6.40896155 6.81137064
15.24827490 8.79102522 6.82708103
13.85106994 6.40500927 6.82000676
12.47872348 8.78770482 6.82430797
2.76601381 1.56611112 6.81613350
12.45435121 3.99077086 6.82023395
11.08923340 1.58739322 6.82665483
9.70851894 3.98792237 6.82895316
9.70522120 8.78233957 6.82547385
8.32338352 6.39101177 6.83737488
6.93281164 8.78817779 6.82361362
11.08688742 6.39077874 6.82800838
7.22065877 3.38809659 9.60767731
7.21674304 4.88978303 9.25336225
5.18535167 4.14093016 9.39138037
3.78747546 4.90827703 9.32054508
6.77983320 4.23175657 9.83865530
4.21553523 4.05282828 9.11644986
8.46984385 4.46200565 11.73349735
6.44444605 5.69188228 12.50323805
7.04654516 4.57078368 11.90076427
--------------------------------------------------------------------------------------------------------
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) : 0.4225721E+04 (-0.2538918E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.579172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793130
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400510.44417428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67181702
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00091379
eigenvalues EBANDS = 2456.69408737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.72062018 eV
energy without entropy = 4225.71970639 energy(sigma->0) = 4225.72031558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329825E+04 (-0.3931119E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.579172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793130
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400510.44417428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67181702
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00091195
eigenvalues EBANDS = -1873.12888819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.10418113 eV
energy without entropy = -104.10326918 energy(sigma->0) = -104.10387715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218336E+03 (-0.3013323E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.579172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793130
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400510.44417428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67181702
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01387844
eigenvalues EBANDS = -2194.97724270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.93774526 eV
energy without entropy = -425.95162369 energy(sigma->0) = -425.94237140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8465123E+01 (-0.8362055E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.579172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793130
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400510.44417428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67181702
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01810324
eigenvalues EBANDS = -2203.44659041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.40286816 eV
energy without entropy = -434.42097140 energy(sigma->0) = -434.40890257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2829238E+00 (-0.2821836E+00)
number of electron 674.0000014 magnetization 69.7999002
augmentation part 188.7377747 magnetization 54.5450622
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.579172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10261E+02 rms(broyden)= 0.10260E+02
rms(prec ) = 0.10325E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793130
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400510.44417428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67181702
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01822737
eigenvalues EBANDS = -2203.72963833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.68579194 eV
energy without entropy = -434.70401932 energy(sigma->0) = -434.69186774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.5568026E+02 (-0.1096468E+02)
number of electron 674.0000015 magnetization 66.3958900
augmentation part 198.5274084 magnetization 48.5438879
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.267599 electrons x Angstroem
Tr[quadrupol] -14398.637619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002095 eV
added-field ion interaction 4.848444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69478E+01 rms(broyden)= 0.69476E+01
rms(prec ) = 0.71954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49852945
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399777.84756352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.17581235
PAW double counting = 52323.79995633 -50615.37869502
entropy T*S EENTRO = 0.00490928
eigenvalues EBANDS = -2803.55660005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.00552994 eV
energy without entropy = -379.01043922 energy(sigma->0) = -379.00716637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.2296669E+03 (-0.2519118E+02)
number of electron 674.0000014 magnetization 64.3362774
augmentation part 189.3661841 magnetization 46.2210040
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -3.967695 electrons x Angstroem
Tr[quadrupol] -14414.937021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.460553 eV
added-field ion interaction -83.726105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11350E+02 rms(broyden)= 0.11349E+02
rms(prec ) = 0.14161E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
1.3369 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.46552260
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400528.74584926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.09638515
PAW double counting = 57759.06452340 -56096.86530974
entropy T*S EENTRO = 0.00989268
eigenvalues EBANDS = -2133.99567127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -608.67238519 eV
energy without entropy = -608.68227787 energy(sigma->0) = -608.67568275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.8501143E+02 (-0.1160702E+02)
number of electron 674.0000016 magnetization 62.5481455
augmentation part 198.3652356 magnetization 48.3173901
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.748473 electrons x Angstroem
Tr[quadrupol] -14415.788398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.411066 eV
added-field ion interaction 135.020281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91373E+01 rms(broyden)= 0.91365E+01
rms(prec ) = 0.11130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
1.6057 0.4215 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1488.26139512
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400119.85320805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91711759
PAW double counting = 60386.48523864 -58753.85889687
entropy T*S EENTRO = 0.00612654
eigenvalues EBANDS = -2648.91684461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.66095038 eV
energy without entropy = -523.66707691 energy(sigma->0) = -523.66299256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.1330864E+03 (-0.5120224E+01)
number of electron 674.0000015 magnetization 60.1700905
augmentation part 201.7403468 magnetization 46.3490403
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.469342 electrons x Angstroem
Tr[quadrupol] -14401.607564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006444 eV
added-field ion interaction -15.505402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40464E+01 rms(broyden)= 0.40453E+01
rms(prec ) = 0.52293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
1.8909 0.6322 0.4287 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.14033343
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399806.07893918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.23935564
PAW double counting = 62055.72735874 -60440.56812003
entropy T*S EENTRO = -0.01470079
eigenvalues EBANDS = -2664.31793344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.57452438 eV
energy without entropy = -390.55982358 energy(sigma->0) = -390.56962411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.7117861E+01 (-0.3055482E+01)
number of electron 674.0000016 magnetization 58.8695014
augmentation part 200.3820113 magnetization 42.4270172
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.591628 electrons x Angstroem
Tr[quadrupol] -14415.977121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010240 eV
added-field ion interaction 12.484517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45081E+01 rms(broyden)= 0.45078E+01
rms(prec ) = 0.57253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.0456 0.7448 0.3689 0.3689 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.12645711
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400177.99259742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.44216926
PAW double counting = 62427.87625283 -60806.78709978
entropy T*S EENTRO = -0.01093482
eigenvalues EBANDS = -2332.64475365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.69238522 eV
energy without entropy = -397.68145039 energy(sigma->0) = -397.68874028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9850
total energy-change (2. order) : 0.2168392E+02 (-0.9700449E+00)
number of electron 674.0000015 magnetization 57.4593524
augmentation part 200.8477430 magnetization 40.5939749
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.468005 electrons x Angstroem
Tr[quadrupol] -14411.015254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006408 eV
added-field ion interaction -5.686773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15373E+01 rms(broyden)= 0.15371E+01
rms(prec ) = 0.16603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
2.0086 0.7239 0.7239 0.1331 0.2966 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95899942
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400095.48372028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.54527986
PAW double counting = 62843.60057462 -61226.13468149
entropy T*S EENTRO = -0.00121852
eigenvalues EBANDS = -2371.79182184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.00846697 eV
energy without entropy = -376.00724845 energy(sigma->0) = -376.00806080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.2079775E+01 (-0.2473163E+00)
number of electron 674.0000015 magnetization 56.2913369
augmentation part 200.8711810 magnetization 39.5635086
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.143167 electrons x Angstroem
Tr[quadrupol] -14410.299156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 3.021100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15321E+01 rms(broyden)= 0.15320E+01
rms(prec ) = 0.18164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.0346 0.7460 0.7460 0.5433 0.2927 0.2927 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67268092
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400076.11319726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83298111
PAW double counting = 62831.97909752 -61212.87207752
entropy T*S EENTRO = 0.00113395
eigenvalues EBANDS = -2402.88698244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.08824245 eV
energy without entropy = -378.08937640 energy(sigma->0) = -378.08862044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.1144425E+01 (-0.1410028E+00)
number of electron 674.0000015 magnetization 54.4858928
augmentation part 200.8876949 magnetization 38.5272716
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.161747 electrons x Angstroem
Tr[quadrupol] -14408.275790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction 2.930577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12666E+01 rms(broyden)= 0.12666E+01
rms(prec ) = 0.13496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
2.0825 0.8475 0.8475 0.7144 0.3150 0.3150 0.1327 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58199172
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400034.11852778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91732610
PAW double counting = 62893.78933668 -61274.91525480
entropy T*S EENTRO = -0.00845568
eigenvalues EBANDS = -2444.77720508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.23266758 eV
energy without entropy = -379.22421190 energy(sigma->0) = -379.22984902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2646033E+01 (-0.8502533E-01)
number of electron 674.0000015 magnetization 51.5961415
augmentation part 200.8479651 magnetization 35.6336095
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.255566 electrons x Angstroem
Tr[quadrupol] -14406.874322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction 6.155447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99756E+00 rms(broyden)= 0.99753E+00
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.1735 0.9394 0.9394 0.9409 0.4475 0.3505 0.1327 0.2653 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.80571652
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400012.69906255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.74666980
PAW double counting = 62987.42809921 -61368.95785484
entropy T*S EENTRO = -0.00166655
eigenvalues EBANDS = -2469.49872388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.87870102 eV
energy without entropy = -381.87703447 energy(sigma->0) = -381.87814550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.3966901E+01 (-0.5644911E-01)
number of electron 674.0000015 magnetization 49.2992529
augmentation part 200.7281861 magnetization 33.6540017
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.371900 electrons x Angstroem
Tr[quadrupol] -14406.326322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004046 eV
added-field ion interaction 10.067045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97943E+00 rms(broyden)= 0.97940E+00
rms(prec ) = 0.11034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.1075 1.2389 0.8153 0.8153 0.5875 0.5875 0.2965 0.2965 0.1327 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71517911
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400019.73435954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19850256
PAW double counting = 63077.91423712 -61459.66234937
entropy T*S EENTRO = -0.01157772
eigenvalues EBANDS = -2467.56335585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.84560242 eV
energy without entropy = -385.83402470 energy(sigma->0) = -385.84174318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.2677375E+01 (-0.7747842E-01)
number of electron 674.0000015 magnetization 45.9537499
augmentation part 200.4743762 magnetization 30.8416038
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.415439 electrons x Angstroem
Tr[quadrupol] -14406.664165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005049 eV
added-field ion interaction 12.485130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91841E+00 rms(broyden)= 0.91839E+00
rms(prec ) = 0.10369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
2.0039 2.0039 0.7898 0.7898 0.8759 0.5634 0.1327 0.3055 0.3055 0.2515
0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.13226086
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400044.37638060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.92988625
PAW double counting = 63002.45467198 -61382.82111406
entropy T*S EENTRO = -0.00490070
eigenvalues EBANDS = -2448.13552199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52297700 eV
energy without entropy = -388.51807630 energy(sigma->0) = -388.52134343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.4125894E+01 (-0.1416671E+00)
number of electron 674.0000015 magnetization 43.2061140
augmentation part 200.2062957 magnetization 29.1156162
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.446525 electrons x Angstroem
Tr[quadrupol] -14407.703975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005833 eV
added-field ion interaction 24.077420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68794E+00 rms(broyden)= 0.68791E+00
rms(prec ) = 0.73605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
2.1808 2.1808 0.8347 0.8347 0.8834 0.5955 0.1327 0.3552 0.3180 0.3180
0.2487 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.72376744
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400073.88905475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52082207
PAW double counting = 62831.07700501 -61209.17461502
entropy T*S EENTRO = -0.00992276
eigenvalues EBANDS = -2434.19499399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.64887073 eV
energy without entropy = -392.63894797 energy(sigma->0) = -392.64556315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.3352553E+01 (-0.7976284E-01)
number of electron 674.0000015 magnetization 39.6632442
augmentation part 200.1364861 magnetization 26.6304604
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.432608 electrons x Angstroem
Tr[quadrupol] -14408.100885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005475 eV
added-field ion interaction 19.454776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64277E+00 rms(broyden)= 0.64275E+00
rms(prec ) = 0.66275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.3290 2.3290 0.8720 0.8720 0.7950 0.7133 0.1327 0.4153 0.3857 0.2931
0.2931 0.2112 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.10148133
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400090.65993308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.17421952
PAW double counting = 62746.10862633 -61123.46531614
entropy T*S EENTRO = -0.01747469
eigenvalues EBANDS = -2414.54114860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.00142408 eV
energy without entropy = -395.98394939 energy(sigma->0) = -395.99559918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.3288572E+01 (-0.9481007E-01)
number of electron 674.0000015 magnetization 36.1853991
augmentation part 200.1221707 magnetization 24.2780774
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.410051 electrons x Angstroem
Tr[quadrupol] -14409.166574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004919 eV
added-field ion interaction 20.887245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66416E+00 rms(broyden)= 0.66415E+00
rms(prec ) = 0.74348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
2.5624 2.5624 1.0430 1.0430 0.7694 0.7694 0.6648 0.5463 0.1327 0.2995
0.2995 0.2709 0.2124 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.53450667
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400110.81163607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.92281913
PAW double counting = 62695.25575392 -61072.48504309
entropy T*S EENTRO = -0.01744967
eigenvalues EBANDS = -2396.98706824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.28999607 eV
energy without entropy = -399.27254640 energy(sigma->0) = -399.28417951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) :-0.2448258E+01 (-0.8258188E-01)
number of electron 674.0000015 magnetization 30.7417142
augmentation part 200.0756030 magnetization 20.1571275
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.346504 electrons x Angstroem
Tr[quadrupol] -14409.527689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003513 eV
added-field ion interaction 16.616461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57947E+00 rms(broyden)= 0.57946E+00
rms(prec ) = 0.62500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
4.3313 2.2941 1.1972 1.1972 0.7937 0.7937 0.8076 0.5013 0.1327 0.3644
0.3001 0.3001 0.2508 0.2101 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.26512831
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400122.30850019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.16284243
PAW double counting = 62700.01750384 -61077.67501529
entropy T*S EENTRO = -0.00970936
eigenvalues EBANDS = -2381.48862477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.73825378 eV
energy without entropy = -401.72854442 energy(sigma->0) = -401.73501733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12549
total energy-change (2. order) :-0.4121372E+01 (-0.1674841E+00)
number of electron 674.0000015 magnetization 24.7376910
augmentation part 199.9446732 magnetization 16.3461939
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.256109 electrons x Angstroem
Tr[quadrupol] -14409.995638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001919 eV
added-field ion interaction 10.753349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53215E+00 rms(broyden)= 0.53214E+00
rms(prec ) = 0.54863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
5.4570 2.3326 1.2996 1.2996 0.8076 0.8076 0.8241 0.4708 0.4708 0.1327
0.3067 0.3067 0.2573 0.2573 0.2090 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.40361064
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400135.15794427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.14270002
PAW double counting = 62653.78863137 -61031.49109391
entropy T*S EENTRO = -0.02204389
eigenvalues EBANDS = -2363.82160688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.85962566 eV
energy without entropy = -405.83758177 energy(sigma->0) = -405.85227769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12642
total energy-change (2. order) :-0.3615434E+01 (-0.1499611E+00)
number of electron 674.0000015 magnetization 21.9727236
augmentation part 199.8646825 magnetization 16.1482926
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.154119 electrons x Angstroem
Tr[quadrupol] -14410.630571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction 6.011205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57549E+00 rms(broyden)= 0.57548E+00
rms(prec ) = 0.59528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
5.5823 2.3473 1.3216 1.3216 0.8117 0.8117 0.8163 0.4647 0.4647 0.3071
0.3071 0.1327 0.2444 0.2444 0.2069 0.2005 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.66269042
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400140.76933682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36303792
PAW double counting = 62534.50712781 -60911.78630369
entropy T*S EENTRO = -0.02877124
eigenvalues EBANDS = -2354.72162553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47505987 eV
energy without entropy = -409.44628863 energy(sigma->0) = -409.46546945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.1268606E+01 (-0.3105286E-01)
number of electron 674.0000015 magnetization 22.6213000
augmentation part 199.8243949 magnetization 18.1592402
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.120960 electrons x Angstroem
Tr[quadrupol] -14411.059711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 4.357001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57502E+00 rms(broyden)= 0.57501E+00
rms(prec ) = 0.59599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
5.6816 2.3078 1.2966 1.2966 0.8089 0.8089 0.8387 0.5083 0.4848 0.4848
0.1327 0.3114 0.3114 0.2674 0.2674 0.2260 0.2103 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00875335
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400144.31344788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34162151
PAW double counting = 62479.03447169 -60856.13127057
entropy T*S EENTRO = -0.02279239
eigenvalues EBANDS = -2349.95912274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74366576 eV
energy without entropy = -410.72087337 energy(sigma->0) = -410.73606830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.6284731E-01 (-0.2830884E-02)
number of electron 674.0000015 magnetization 24.5317754
augmentation part 199.8356712 magnetization 19.7153329
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.134337 electrons x Angstroem
Tr[quadrupol] -14410.950621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction 4.438014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58138E+00 rms(broyden)= 0.58138E+00
rms(prec ) = 0.60462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
5.8082 2.2657 1.4464 1.3009 1.3009 0.8146 0.8146 0.8557 0.4817 0.4817
0.1327 0.3597 0.3512 0.2944 0.2944 0.2464 0.2098 0.1994 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08966619
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400144.36889374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.25047692
PAW double counting = 62490.94058251 -60868.07312476
entropy T*S EENTRO = -0.02506983
eigenvalues EBANDS = -2349.91827163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80651307 eV
energy without entropy = -410.78144324 energy(sigma->0) = -410.79815646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) : 0.6187573E+00 (-0.9897315E-02)
number of electron 674.0000015 magnetization 27.8966131
augmentation part 199.8740864 magnetization 21.9338320
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.161718 electrons x Angstroem
Tr[quadrupol] -14410.762267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction 5.342581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54476E+00 rms(broyden)= 0.54476E+00
rms(prec ) = 0.56624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
5.6647 3.4060 2.2038 1.3284 1.3284 0.8228 0.8228 0.8162 0.5598 0.5470
0.5470 0.1327 0.3529 0.3010 0.3010 0.2594 0.2542 0.2094 0.1994 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99399583
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400144.57678130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.78480759
PAW double counting = 62518.63982373 -60895.86220290
entropy T*S EENTRO = -0.03123667
eigenvalues EBANDS = -2350.43428331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18775577 eV
energy without entropy = -410.15651909 energy(sigma->0) = -410.17734354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) : 0.5861207E+00 (-0.1424653E-01)
number of electron 674.0000015 magnetization 32.8240094
augmentation part 199.8896492 magnetization 25.0681657
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.192697 electrons x Angstroem
Tr[quadrupol] -14410.465629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001086 eV
added-field ion interaction 5.791075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51267E+00 rms(broyden)= 0.51267E+00
rms(prec ) = 0.52945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
5.6461 5.4761 2.1934 1.3606 1.3606 0.8252 0.8252 0.7077 0.7077 0.6387
0.5323 0.4084 0.1327 0.3055 0.3055 0.2740 0.2706 0.2431 0.2096 0.1992
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.44216860
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400145.22214643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.35259317
PAW double counting = 62561.74946893 -60939.15299145
entropy T*S EENTRO = -0.02546379
eigenvalues EBANDS = -2350.04338536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60163506 eV
energy without entropy = -409.57617127 energy(sigma->0) = -409.59314713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12267
total energy-change (2. order) : 0.5409627E+00 (-0.1728007E-01)
number of electron 674.0000015 magnetization 30.0968473
augmentation part 199.8969674 magnetization 20.4094473
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.216000 electrons x Angstroem
Tr[quadrupol] -14410.112859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001365 eV
added-field ion interaction 6.491408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55487E+00 rms(broyden)= 0.55486E+00
rms(prec ) = 0.56606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
5.9083 3.6962 2.1541 1.3543 1.3543 0.8200 0.8200 0.7537 0.7537 0.4989
0.5657 0.5657 0.4170 0.1327 0.3039 0.3039 0.2941 0.2578 0.2450 0.2095
0.1992 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14222312
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400144.57589766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.09128279
PAW double counting = 62602.84139852 -60980.35689340
entropy T*S EENTRO = -0.00949659
eigenvalues EBANDS = -2351.49141039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06067236 eV
energy without entropy = -409.05117577 energy(sigma->0) = -409.05750683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) :-0.5595749E+00 (-0.4863363E-02)
number of electron 674.0000015 magnetization 23.9652209
augmentation part 199.8784118 magnetization 15.2321780
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.207106 electrons x Angstroem
Tr[quadrupol] -14410.295893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001255 eV
added-field ion interaction 6.224132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53572E+00 rms(broyden)= 0.53572E+00
rms(prec ) = 0.55062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
7.1725 2.3183 2.3183 2.1140 1.3615 1.3615 0.8145 0.8145 0.8651 0.8651
0.6045 0.4793 0.4793 0.1327 0.3037 0.3037 0.3031 0.2837 0.2466 0.2353
0.2094 0.1992 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.87505788
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400144.77208811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42502416
PAW double counting = 62592.10843998 -60969.68379409
entropy T*S EENTRO = -0.01752812
eigenvalues EBANDS = -2350.85348021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62024725 eV
energy without entropy = -409.60271913 energy(sigma->0) = -409.61440455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13527
total energy-change (2. order) :-0.1252720E+01 (-0.3843355E-01)
number of electron 674.0000015 magnetization 12.2980723
augmentation part 199.8517113 magnetization 6.5891273
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.170890 electrons x Angstroem
Tr[quadrupol] -14410.542118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction 5.135731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65562E+00 rms(broyden)= 0.65560E+00
rms(prec ) = 0.67780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
8.7108 2.9883 2.9883 2.1219 1.3307 1.3307 0.9379 0.9379 0.8132 0.8132
0.6125 0.4918 0.4918 0.1327 0.3008 0.3008 0.3153 0.3153 0.2486 0.2486
0.2093 0.1992 0.1728 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.78705642
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400138.05893888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14902377
PAW double counting = 62555.65337836 -60933.44719124
entropy T*S EENTRO = -0.02836997
eigenvalues EBANDS = -2356.22604683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87296710 eV
energy without entropy = -410.84459713 energy(sigma->0) = -410.86351044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14808
total energy-change (2. order) :-0.1316805E+01 (-0.8559277E-01)
number of electron 674.0000015 magnetization 0.3460616
augmentation part 199.8802077 magnetization -1.6499523
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.135097 electrons x Angstroem
Tr[quadrupol] -14410.818094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 4.463112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50009E+00 rms(broyden)= 0.50007E+00
rms(prec ) = 0.51355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
13.5975 3.0425 3.0425 2.1190 1.2628 1.2628 0.9800 0.9800 0.8151 0.8151
0.5740 0.5304 0.5304 0.1327 0.3592 0.3592 0.3019 0.3019 0.2824 0.2564
0.2416 0.2095 0.1992 0.1733 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11475823
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400117.71135650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79533381
PAW double counting = 62455.55135499 -60833.47624350
entropy T*S EENTRO = 0.01509290
eigenvalues EBANDS = -2375.77683316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18977197 eV
energy without entropy = -412.20486486 energy(sigma->0) = -412.19480293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14955
total energy-change (2. order) :-0.1353163E+01 (-0.6459700E-01)
number of electron 674.0000015 magnetization 2.2620394
augmentation part 199.9948526 magnetization 2.3993574
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.118232 electrons x Angstroem
Tr[quadrupol] -14411.225627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction 3.905955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56637E+00 rms(broyden)= 0.56636E+00
rms(prec ) = 0.60669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
13.7752 2.6994 2.6994 2.0682 1.4068 1.4068 0.8232 0.8232 0.8903 0.8903
0.5090 0.5090 0.5733 0.4908 0.4908 0.1327 0.3018 0.3018 0.3253 0.3033
0.2483 0.2483 0.2094 0.1992 0.1732 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55772678
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400097.15969997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43397816
PAW double counting = 62360.10809980 -60738.23295809
entropy T*S EENTRO = 0.00873059
eigenvalues EBANDS = -2395.55693394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54293542 eV
energy without entropy = -413.55166601 energy(sigma->0) = -413.54584562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.2222315E+00 (-0.8601798E-02)
number of electron 674.0000015 magnetization 5.4763831
augmentation part 199.9865535 magnetization 5.4039341
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.077723 electrons x Angstroem
Tr[quadrupol] -14411.311432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 2.567684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42482E+00 rms(broyden)= 0.42482E+00
rms(prec ) = 0.46968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
13.8057 2.7384 2.7384 1.9891 1.6065 1.6065 0.8533 0.8533 0.8558 0.8558
0.7647 0.7647 0.5966 0.5156 0.5156 0.1327 0.3446 0.3446 0.3012 0.3012
0.2824 0.2521 0.2449 0.2094 0.1992 0.1732 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21968726
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400098.33574476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26228218
PAW double counting = 62381.22483867 -60759.41605673
entropy T*S EENTRO = 0.00844165
eigenvalues EBANDS = -2393.02673648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76516694 eV
energy without entropy = -413.77360860 energy(sigma->0) = -413.76798083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.5491425E+00 (-0.9899504E-02)
number of electron 674.0000015 magnetization 3.2312626
augmentation part 199.9780349 magnetization 2.4997692
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.050049 electrons x Angstroem
Tr[quadrupol] -14411.055100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.653447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32834E+00 rms(broyden)= 0.32833E+00
rms(prec ) = 0.36420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
16.0875 2.7127 2.7127 1.8930 1.7099 1.7099 1.0915 1.0915 0.7879 0.7879
0.6952 0.6952 0.5870 0.5870 0.5463 0.4099 0.1327 0.3713 0.3024 0.3024
0.2945 0.2728 0.2482 0.2464 0.2094 0.1992 0.1732 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30555435
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400089.05866351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61215706
PAW double counting = 62430.61164604 -60809.11583917
entropy T*S EENTRO = 0.00493960
eigenvalues EBANDS = -2400.97222510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31430948 eV
energy without entropy = -414.31924908 energy(sigma->0) = -414.31595602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) :-0.5194269E+00 (-0.5423203E-02)
number of electron 674.0000015 magnetization 0.8371506
augmentation part 200.0316192 magnetization 0.5776676
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.067741 electrons x Angstroem
Tr[quadrupol] -14410.731339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 2.237937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33078E+00 rms(broyden)= 0.33077E+00
rms(prec ) = 0.39033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
18.3506 2.5741 2.5741 1.8010 1.8010 1.7604 1.2464 1.2464 0.7978 0.7978
0.7037 0.7037 0.6439 0.6439 0.5059 0.4105 0.4105 0.1327 0.3024 0.3024
0.3187 0.2915 0.2494 0.2466 0.1992 0.2087 0.2087 0.1732 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88998252
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400064.42576304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84968240
PAW double counting = 62439.24980007 -60818.22213848
entropy T*S EENTRO = 0.00608959
eigenvalues EBANDS = -2425.47951068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83373636 eV
energy without entropy = -414.83982595 energy(sigma->0) = -414.83576622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.2100777E+00 (-0.3919713E-02)
number of electron 674.0000015 magnetization 0.2402664
augmentation part 200.0860147 magnetization 0.4530284
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.086900 electrons x Angstroem
Tr[quadrupol] -14410.347316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction 2.870867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30270E+00 rms(broyden)= 0.30270E+00
rms(prec ) = 0.36626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
21.2541 2.4140 2.4140 2.0645 2.0645 1.5407 1.4046 1.4046 0.8262 0.8262
0.7128 0.7128 0.7338 0.7338 0.5314 0.4593 0.4593 0.1327 0.3427 0.3016
0.3016 0.3062 0.2727 0.2501 0.2452 0.2094 0.1992 0.1829 0.1732 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52282655
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400041.75854104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41955464
PAW double counting = 62437.98144646 -60817.28310156
entropy T*S EENTRO = 0.00673763
eigenvalues EBANDS = -2448.23085798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04381403 eV
energy without entropy = -415.05055167 energy(sigma->0) = -415.04605991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.3372722E+00 (-0.2601969E-02)
number of electron 674.0000015 magnetization 1.3036183
augmentation part 200.1289471 magnetization 1.5837438
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.090262 electrons x Angstroem
Tr[quadrupol] -14409.831691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.405719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22254E+00 rms(broyden)= 0.22254E+00
rms(prec ) = 0.25122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
21.3200 2.4697 2.4697 2.2083 2.2083 1.4506 1.4506 1.4214 0.8335 0.8335
0.6927 0.6927 0.7436 0.7436 0.5416 0.4874 0.4874 0.1327 0.3492 0.3397
0.3019 0.3019 0.2946 0.2664 0.2471 0.2471 0.2094 0.1992 0.1830 0.1732
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05766040
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400015.60025512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88817236
PAW double counting = 62450.57311298 -60830.12532838
entropy T*S EENTRO = 0.00585501
eigenvalues EBANDS = -2476.47842477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38108627 eV
energy without entropy = -415.38694128 energy(sigma->0) = -415.38303794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.3969156E+00 (-0.1449596E-02)
number of electron 674.0000015 magnetization 2.4755466
augmentation part 200.1348894 magnetization 2.5405915
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.116908 electrons x Angstroem
Tr[quadrupol] -14409.523629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction 8.745567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17357E+00 rms(broyden)= 0.17357E+00
rms(prec ) = 0.20959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
20.9533 2.4981 2.4981 2.3519 2.3519 1.5618 1.5618 1.3370 0.8342 0.8342
0.8024 0.8024 0.6812 0.6812 0.5884 0.5884 0.5391 0.4261 0.1327 0.3524
0.3020 0.3020 0.3096 0.2921 0.2598 0.2512 0.2446 0.2094 0.1992 0.1829
0.1732 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39734736
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -400003.67633728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44677344
PAW double counting = 62472.35522844 -60852.00653682
entropy T*S EENTRO = 0.00494823
eigenvalues EBANDS = -2491.59754651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77800189 eV
energy without entropy = -415.78295012 energy(sigma->0) = -415.77965130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.2807066E+00 (-0.1620490E-02)
number of electron 674.0000015 magnetization 3.2651297
augmentation part 200.1338255 magnetization 3.0532949
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.158502 electrons x Angstroem
Tr[quadrupol] -14408.563175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction 8.073821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13139E+00 rms(broyden)= 0.13138E+00
rms(prec ) = 0.15830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
20.8962 2.4700 2.4700 2.5152 2.5152 1.5722 1.5722 1.3592 0.9927 0.9927
0.8162 0.8162 0.6875 0.6875 0.6113 0.6113 0.5690 0.4506 0.4506 0.1327
0.3427 0.3018 0.3018 0.3075 0.2798 0.2507 0.2498 0.2436 0.2094 0.1992
0.1829 0.1732 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72526644
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399981.67789200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09426996
PAW double counting = 62508.12763638 -60887.95282263
entropy T*S EENTRO = 0.00346808
eigenvalues EBANDS = -2512.67675603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05870854 eV
energy without entropy = -416.06217662 energy(sigma->0) = -416.05986456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.1624859E+00 (-0.2107826E-02)
number of electron 674.0000015 magnetization 2.8124580
augmentation part 200.1476133 magnetization 2.3886023
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.222392 electrons x Angstroem
Tr[quadrupol] -14407.266499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction 7.347053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11743E+00 rms(broyden)= 0.11743E+00
rms(prec ) = 0.12572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
21.3939 2.4285 2.4285 2.6875 2.5026 2.5026 1.2661 1.2661 1.0696 1.0696
0.8121 0.8121 0.6685 0.6685 0.6792 0.6792 0.6060 0.4957 0.4957 0.1327
0.3585 0.3018 0.3018 0.3322 0.3025 0.2738 0.2488 0.2488 0.2422 0.2094
0.1992 0.1829 0.1732 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.99778594
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399949.21793159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83725065
PAW double counting = 62533.86796815 -60913.80906195
entropy T*S EENTRO = 0.00305778
eigenvalues EBANDS = -2544.19838469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22119444 eV
energy without entropy = -416.22425222 energy(sigma->0) = -416.22221370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.8527312E-01 (-0.1135845E-02)
number of electron 674.0000015 magnetization 2.1677241
augmentation part 200.1717395 magnetization 1.7944678
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.272366 electrons x Angstroem
Tr[quadrupol] -14406.490908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002170 eV
added-field ion interaction 12.248576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94027E-01 rms(broyden)= 0.94025E-01
rms(prec ) = 0.95289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
21.7094 3.0042 2.6754 2.6754 2.4074 2.4074 1.3436 1.3436 1.0848 1.0848
0.8144 0.8144 0.6624 0.6624 0.7240 0.7240 0.6081 0.5054 0.5054 0.4463
0.1327 0.3018 0.3018 0.3410 0.3320 0.3016 0.2747 0.2484 0.2484 0.2412
0.2094 0.1992 0.1829 0.1732 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89858595
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399920.05745369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66625753
PAW double counting = 62527.40751801 -60907.29811299
entropy T*S EENTRO = 0.00266700
eigenvalues EBANDS = -2578.22405064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30646757 eV
energy without entropy = -416.30913457 energy(sigma->0) = -416.30735657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.1285798E+00 (-0.8656497E-03)
number of electron 674.0000015 magnetization 1.7390109
augmentation part 200.1860705 magnetization 1.4661919
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.304586 electrons x Angstroem
Tr[quadrupol] -14405.772998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002714 eV
added-field ion interaction 13.697539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75900E-01 rms(broyden)= 0.75899E-01
rms(prec ) = 0.78198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
21.8931 3.4902 2.7477 2.7477 2.4019 2.4019 1.3797 1.3797 1.1591 1.1591
0.8156 0.8156 0.6688 0.6688 0.7031 0.7031 0.6490 0.5812 0.4873 0.4873
0.3855 0.1327 0.3453 0.3018 0.3018 0.3065 0.2794 0.2630 0.2482 0.2482
0.2407 0.2094 0.1992 0.1829 0.1732 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.34700562
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399898.15859519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48433455
PAW double counting = 62517.95647297 -60897.75110290
entropy T*S EENTRO = 0.00290668
eigenvalues EBANDS = -2601.61419039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43504739 eV
energy without entropy = -416.43795408 energy(sigma->0) = -416.43601629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.6869535E-01 (-0.7203277E-03)
number of electron 674.0000015 magnetization 1.3806470
augmentation part 200.1904706 magnetization 1.1571106
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.330070 electrons x Angstroem
Tr[quadrupol] -14405.053894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003187 eV
added-field ion interaction 13.858765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73298E-01 rms(broyden)= 0.73297E-01
rms(prec ) = 0.78852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
22.0887 4.2456 2.6999 2.6999 2.4072 2.4072 1.4077 1.4077 1.2151 1.2151
0.8160 0.8160 0.6750 0.6750 0.7957 0.7035 0.7035 0.5903 0.5006 0.5006
0.4785 0.1327 0.3458 0.3018 0.3018 0.3213 0.2969 0.2748 0.2485 0.2485
0.2420 0.2094 0.1992 0.1732 0.1829 0.2054 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.50775757
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399878.63970357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37383869
PAW double counting = 62519.10954408 -60898.85634223
entropy T*S EENTRO = 0.00234155
eigenvalues EBANDS = -2621.29930010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50374274 eV
energy without entropy = -416.50608430 energy(sigma->0) = -416.50452326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.4523081E-01 (-0.4668255E-03)
number of electron 674.0000015 magnetization 0.7791714
augmentation part 200.1890767 magnetization 0.6002906
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.341984 electrons x Angstroem
Tr[quadrupol] -14404.558840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003421 eV
added-field ion interaction 13.338621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64738E-01 rms(broyden)= 0.64737E-01
rms(prec ) = 0.71058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
22.4887 5.3792 2.4217 2.4217 2.5941 2.5941 1.8592 1.2592 1.2592 1.0887
1.0887 0.8175 0.8175 0.7717 0.7717 0.6734 0.6734 0.5789 0.5789 0.4937
0.4937 0.1327 0.3545 0.3442 0.3018 0.3018 0.3031 0.2850 0.2672 0.2483
0.2483 0.2410 0.2094 0.1992 0.1829 0.1732 0.1653 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.98738019
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399866.05485503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30156189
PAW double counting = 62523.65099285 -60903.38657680
entropy T*S EENTRO = 0.00215458
eigenvalues EBANDS = -2633.34775249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54897355 eV
energy without entropy = -416.55112813 energy(sigma->0) = -416.54969175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.1009443E+00 (-0.6052573E-03)
number of electron 674.0000015 magnetization 0.2152724
augmentation part 200.1869442 magnetization 0.1304314
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.342028 electrons x Angstroem
Tr[quadrupol] -14404.202179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003422 eV
added-field ion interaction 13.340350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48566E-01 rms(broyden)= 0.48565E-01
rms(prec ) = 0.54336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
22.8395 6.0497 2.6687 2.6687 2.4264 2.4264 2.2066 1.2816 1.2816 1.1323
1.1323 0.8178 0.8178 0.6729 0.6729 0.7583 0.7583 0.6510 0.5542 0.4828
0.4828 0.4817 0.1327 0.3459 0.3018 0.3018 0.3279 0.3025 0.2741 0.2598
0.2495 0.2465 0.2403 0.2094 0.1992 0.1829 0.1732 0.1653 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.98910743
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399855.86263950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17458586
PAW double counting = 62527.33973890 -60907.08235392
entropy T*S EENTRO = 0.00207372
eigenvalues EBANDS = -2643.50855163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64991788 eV
energy without entropy = -416.65199160 energy(sigma->0) = -416.65060912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.8449343E-01 (-0.4355569E-03)
number of electron 674.0000015 magnetization 0.2928063
augmentation part 200.1870787 magnetization 0.3086994
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.324338 electrons x Angstroem
Tr[quadrupol] -14404.130370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003078 eV
added-field ion interaction 12.650386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33483E-01 rms(broyden)= 0.33482E-01
rms(prec ) = 0.37933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
22.8751 7.1744 2.7958 2.7958 2.5333 2.4188 2.4188 1.3185 1.3185 1.2428
1.2428 0.8176 0.8176 0.6741 0.6741 0.7911 0.7450 0.7450 0.6309 0.5919
0.4886 0.4886 0.1327 0.3724 0.3434 0.3018 0.3018 0.3178 0.3015 0.2748
0.2498 0.2498 0.2446 0.2399 0.2094 0.1992 0.1829 0.1732 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.29948841
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399853.68543230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07970049
PAW double counting = 62524.97940224 -60904.72757412
entropy T*S EENTRO = 0.00236313
eigenvalues EBANDS = -2644.98048043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73441130 eV
energy without entropy = -416.73677444 energy(sigma->0) = -416.73519902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11844
total energy-change (2. order) :-0.8960767E-01 (-0.7418985E-03)
number of electron 674.0000015 magnetization 0.3475180
augmentation part 200.1847288 magnetization 0.3312693
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.300022 electrons x Angstroem
Tr[quadrupol] -14404.085365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002633 eV
added-field ion interaction 11.701973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26737E-01 rms(broyden)= 0.26736E-01
rms(prec ) = 0.30817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
22.8594 8.2667 2.7643 2.7643 2.7646 2.4171 2.4171 1.3301 1.3301 1.2810
1.2810 0.8181 0.8181 0.8840 0.8840 0.6739 0.6739 0.7000 0.7000 0.5551
0.4928 0.4928 0.4696 0.1327 0.3617 0.3471 0.3018 0.3018 0.3105 0.3007
0.2735 0.2094 0.2497 0.2497 0.2440 0.2395 0.1992 0.1829 0.1732 0.1653
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35152021
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399853.29621548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99582799
PAW double counting = 62528.71632004 -60908.50186733
entropy T*S EENTRO = 0.00234550
eigenvalues EBANDS = -2644.39007116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82401897 eV
energy without entropy = -416.82636447 energy(sigma->0) = -416.82480081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.5234751E-01 (-0.3300609E-03)
number of electron 674.0000015 magnetization 0.2708592
augmentation part 200.1816567 magnetization 0.2300936
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.284959 electrons x Angstroem
Tr[quadrupol] -14404.024438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction 11.114459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30610E-01 rms(broyden)= 0.30609E-01
rms(prec ) = 0.37930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
22.7961 9.3445 2.8394 2.8067 2.8067 2.4172 2.4172 1.4649 1.3471 1.3471
1.1574 1.1574 0.9705 0.8176 0.8176 0.6741 0.6741 0.6985 0.6985 0.5666
0.5666 0.4932 0.4932 0.3877 0.1327 0.3418 0.3390 0.3018 0.3018 0.3000
0.3000 0.2734 0.2094 0.1992 0.2496 0.2496 0.2442 0.2393 0.1829 0.1732
0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.76426343
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399852.44317488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95441178
PAW double counting = 62529.42486749 -60909.21217987
entropy T*S EENTRO = 0.00226364
eigenvalues EBANDS = -2644.66493932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87636648 eV
energy without entropy = -416.87863012 energy(sigma->0) = -416.87712102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.5992152E-01 (-0.2390967E-03)
number of electron 674.0000015 magnetization 0.1954270
augmentation part 200.1790513 magnetization 0.1590866
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.266441 electrons x Angstroem
Tr[quadrupol] -14404.058982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002077 eV
added-field ion interaction 10.392198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27963E-01 rms(broyden)= 0.27963E-01
rms(prec ) = 0.36790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
22.6967 10.4571 3.0141 3.0141 2.6283 2.4178 2.4178 1.6244 1.3194 1.3194
1.2939 1.0734 1.0734 0.8175 0.8175 0.6740 0.6740 0.7287 0.7287 0.6613
0.5547 0.5547 0.4886 0.4886 0.1327 0.3717 0.3483 0.3018 0.3018 0.3188
0.3044 0.2858 0.2730 0.2094 0.1992 0.2494 0.2494 0.2437 0.2393 0.1829
0.1732 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04230162
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399853.99562507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90950681
PAW double counting = 62526.43195344 -60906.20757783
entropy T*S EENTRO = 0.00235140
eigenvalues EBANDS = -2642.41731963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93628800 eV
energy without entropy = -416.93863940 energy(sigma->0) = -416.93707180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.5360757E-01 (-0.1526715E-03)
number of electron 674.0000015 magnetization 0.1179610
augmentation part 200.1773821 magnetization 0.0895983
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.250865 electrons x Angstroem
Tr[quadrupol] -14404.149470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001841 eV
added-field ion interaction 9.784681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16981E-01 rms(broyden)= 0.16981E-01
rms(prec ) = 0.20530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
22.6478 10.9650 3.2128 3.2128 2.4180 2.4180 2.2319 2.2319 1.3318 1.3318
1.3213 1.0834 1.0834 0.8175 0.8175 0.6741 0.6741 0.7748 0.6942 0.6942
0.5784 0.5784 0.4888 0.4888 0.3982 0.1327 0.3563 0.3473 0.3018 0.3018
0.3120 0.3012 0.2094 0.1992 0.2778 0.2723 0.2494 0.2494 0.2438 0.2393
0.1829 0.1732 0.1653 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43501981
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399856.63487464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86309007
PAW double counting = 62525.08806547 -60904.87427282
entropy T*S EENTRO = 0.00228552
eigenvalues EBANDS = -2639.16733023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98989557 eV
energy without entropy = -416.99218109 energy(sigma->0) = -416.99065741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.4053073E-01 (-0.7161945E-04)
number of electron 674.0000015 magnetization -0.0615518
augmentation part 200.1765930 magnetization -0.0778161
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.238586 electrons x Angstroem
Tr[quadrupol] -14404.224211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction 9.305722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11188E-01 rms(broyden)= 0.11187E-01
rms(prec ) = 0.12697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
22.9602 10.4270 3.2668 2.4648 2.4648 2.3643 2.3643 1.4425 1.4425 1.1557
1.1557 0.8072 0.8072 0.6432 0.6432 0.6638 0.6638 0.5387 0.5387 0.5316
0.5316 0.4199 0.3804 0.1366 0.3554 0.3342 0.1653 0.1677 0.1740 0.1829
0.3072 0.2999 0.1991 0.2132 0.2750 0.2690 0.2389 0.2498 0.2498 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.95623687
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399858.81916733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82985672
PAW double counting = 62523.21482210 -60903.00120427
entropy T*S EENTRO = 0.00236269
eigenvalues EBANDS = -2636.51145436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03042630 eV
energy without entropy = -417.03278899 energy(sigma->0) = -417.03121386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.1811356E-01 (-0.3640065E-04)
number of electron 674.0000015 magnetization -0.0697674
augmentation part 200.1764579 magnetization -0.0484109
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.226222 electrons x Angstroem
Tr[quadrupol] -14404.329736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction 8.823505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82548E-02 rms(broyden)= 0.82543E-02
rms(prec ) = 0.95902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
22.9412 11.0322 3.7902 2.4623 2.4623 2.4542 2.4542 1.4940 1.4940 1.2223
1.2223 0.7926 0.7926 0.6450 0.6450 0.7276 0.7276 0.5339 0.5339 0.6020
0.5387 0.4367 0.4175 0.3832 0.1306 0.3501 0.3229 0.1653 0.1677 0.1742
0.1829 0.3044 0.2930 0.2132 0.1991 0.2747 0.2390 0.2440 0.2498 0.2498
0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.47418826
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399861.88621631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82326238
PAW double counting = 62517.13487277 -60896.88672482
entropy T*S EENTRO = 0.00253979
eigenvalues EBANDS = -2633.00858320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04853986 eV
energy without entropy = -417.05107965 energy(sigma->0) = -417.04938645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) :-0.2119044E-01 (-0.2172849E-04)
number of electron 674.0000015 magnetization -0.0501358
augmentation part 200.1764913 magnetization -0.0281221
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.221072 electrons x Angstroem
Tr[quadrupol] -14404.348065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction 8.622610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68266E-02 rms(broyden)= 0.68264E-02
rms(prec ) = 0.79945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
22.9160 11.6424 4.0738 2.4523 2.4523 2.5222 2.5222 1.5415 1.5415 1.2948
1.2948 0.8030 0.8030 0.6462 0.6462 0.7616 0.7616 0.6485 0.5343 0.5343
0.5299 0.5299 0.4176 0.3827 0.1303 0.3547 0.3381 0.3102 0.3019 0.1653
0.1677 0.1741 0.1829 0.1991 0.2134 0.2816 0.2734 0.2389 0.2537 0.2496
0.2496 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.27336024
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399862.58238072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80659194
PAW double counting = 62517.20024838 -60896.95016571
entropy T*S EENTRO = 0.00254365
eigenvalues EBANDS = -2632.11804934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06973030 eV
energy without entropy = -417.07227395 energy(sigma->0) = -417.07057819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9445
total energy-change (2. order) :-0.1226728E-01 (-0.1397600E-04)
number of electron 674.0000015 magnetization -0.0359883
augmentation part 200.1763414 magnetization -0.0194856
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.218556 electrons x Angstroem
Tr[quadrupol] -14404.389249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction 9.176592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34432E-02 rms(broyden)= 0.34430E-02
rms(prec ) = 0.35445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
22.8975 11.9250 4.3045 2.4602 2.4602 2.5380 2.5380 1.5751 1.5751 1.3060
1.3060 0.8822 0.8822 0.7998 0.7998 0.6399 0.6399 0.6724 0.5674 0.5674
0.5680 0.5680 0.4177 0.3816 0.3816 0.1320 0.3468 0.3300 0.1653 0.1677
0.1737 0.1829 0.3086 0.3011 0.1992 0.2129 0.2742 0.2742 0.2390 0.2499
0.2499 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82737496
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399862.95794865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79628493
PAW double counting = 62517.80281326 -60897.55074977
entropy T*S EENTRO = 0.00255866
eigenvalues EBANDS = -2632.30045222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08199758 eV
energy without entropy = -417.08455624 energy(sigma->0) = -417.08285047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8124
total energy-change (2. order) :-0.3238675E-02 (-0.4479534E-05)
number of electron 674.0000015 magnetization -0.0252524
augmentation part 200.1759945 magnetization -0.0128262
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.216998 electrons x Angstroem
Tr[quadrupol] -14404.426654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 9.758583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22344E-02 rms(broyden)= 0.22342E-02
rms(prec ) = 0.23169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
22.8488 12.0641 4.4509 2.4665 2.4665 2.5526 2.5526 1.5536 1.5536 1.3100
1.3100 1.3240 0.8059 0.8059 0.8202 0.6345 0.6345 0.6922 0.5821 0.5821
0.6191 0.5214 0.4376 0.4376 0.1340 0.3856 0.3856 0.3507 0.1653 0.1677
0.1737 0.1829 0.3265 0.1992 0.2988 0.3075 0.2130 0.2757 0.2724 0.2390
0.2444 0.2444 0.2499 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40938529
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.27484610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79403919
PAW double counting = 62518.31473749 -60898.06089735
entropy T*S EENTRO = 0.00255820
eigenvalues EBANDS = -2632.56833423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08523625 eV
energy without entropy = -417.08779446 energy(sigma->0) = -417.08608899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7144
total energy-change (2. order) :-0.9466155E-03 (-0.1906177E-05)
number of electron 674.0000015 magnetization -0.0158508
augmentation part 200.1757940 magnetization -0.0067371
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.216071 electrons x Angstroem
Tr[quadrupol] -14404.492952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction 11.006270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16524E-02 rms(broyden)= 0.16522E-02
rms(prec ) = 0.17987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
20.9107 11.8648 4.1026 1.9524 1.9524 2.3438 2.3438 1.8527 1.2087 1.0465
1.0465 0.7554 0.7554 0.8760 0.7730 0.7730 0.6028 0.6028 0.5234 0.5234
0.4441 0.1217 0.3877 0.3519 0.3519 0.1724 0.1654 0.1677 0.1830 0.1993
0.3245 0.3060 0.3042 0.2737 0.2725 0.2349 0.2530 0.2495 0.2449 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.65708460
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.50569490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79411991
PAW double counting = 62518.46012664 -60898.20371534
entropy T*S EENTRO = 0.00256123
eigenvalues EBANDS = -2633.58878627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08618287 eV
energy without entropy = -417.08874410 energy(sigma->0) = -417.08703661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6787
total energy-change (2. order) :-0.4303014E-03 (-0.1214707E-05)
number of electron 674.0000015 magnetization -0.0150618
augmentation part 200.1757514 magnetization -0.0088034
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.215436 electrons x Angstroem
Tr[quadrupol] -14404.625600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction 13.545015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12892E-02 rms(broyden)= 0.12889E-02
rms(prec ) = 0.13934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
21.1014 11.9337 4.1274 1.9718 1.9718 2.3892 2.3892 1.9767 1.1175 1.1175
1.0453 0.7563 0.7563 0.8948 0.8948 0.8576 0.6271 0.6271 0.5396 0.5396
0.4480 0.1232 0.3889 0.3571 0.3532 0.1724 0.1655 0.1676 0.1829 0.1993
0.3300 0.3065 0.3044 0.2910 0.2297 0.2739 0.2696 0.2544 0.2495 0.2441
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.19583760
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.72082032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79464673
PAW double counting = 62518.58013582 -60898.32289676
entropy T*S EENTRO = 0.00257233
eigenvalues EBANDS = -2635.91420983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08661317 eV
energy without entropy = -417.08918550 energy(sigma->0) = -417.08747062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5694
total energy-change (2. order) :-0.3029449E-03 (-0.4421147E-06)
number of electron 674.0000015 magnetization -0.0117910
augmentation part 200.1760019 magnetization -0.0061176
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.215575 electrons x Angstroem
Tr[quadrupol] -14404.687369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 14.840187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10110E-02 rms(broyden)= 0.10107E-02
rms(prec ) = 0.10536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
21.0781 12.0079 4.2091 2.5529 2.5529 1.9520 1.9520 2.0399 1.2985 1.2985
0.9908 0.9908 0.7480 0.7480 0.9065 0.8590 0.6540 0.6540 0.6154 0.5894
0.5035 0.4482 0.1198 0.3853 0.3509 0.3509 0.1726 0.1655 0.1676 0.1830
0.2005 0.1969 0.3201 0.3066 0.3040 0.2762 0.2716 0.2580 0.2494 0.2455
0.2455 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49100767
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.69059198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79404603
PAW double counting = 62518.53813622 -60898.28083963
entropy T*S EENTRO = 0.00256870
eigenvalues EBANDS = -2637.23936440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08691612 eV
energy without entropy = -417.08948481 energy(sigma->0) = -417.08777235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5140
total energy-change (2. order) :-0.2108322E-03 (-0.3330513E-06)
number of electron 674.0000015 magnetization -0.0113022
augmentation part 200.1759740 magnetization -0.0070930
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.215742 electrons x Angstroem
Tr[quadrupol] -14404.716650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 15.495375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96198E-03 rms(broyden)= 0.96171E-03
rms(prec ) = 0.10793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
21.2460 12.0467 4.2000 2.6173 2.6173 1.9697 1.9697 2.1086 1.4107 1.4107
0.9963 0.9963 0.7548 0.7548 0.8982 0.8592 0.7502 0.6315 0.6315 0.5883
0.4729 0.4729 0.4595 0.1156 0.3793 0.3540 0.3467 0.1725 0.1654 0.1676
0.1828 0.2007 0.1940 0.3172 0.3064 0.3025 0.2762 0.2715 0.2558 0.2493
0.2443 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.14619345
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.74399974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79426035
PAW double counting = 62518.63595165 -60898.37919576
entropy T*S EENTRO = 0.00257200
eigenvalues EBANDS = -2637.84103016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08712695 eV
energy without entropy = -417.08969894 energy(sigma->0) = -417.08798428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.1243784E-03 (-0.1098572E-06)
number of electron 674.0000015 magnetization -0.0064695
augmentation part 200.1759812 magnetization -0.0026464
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216048 electrons x Angstroem
Tr[quadrupol] -14404.646051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction 14.228131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86113E-03 rms(broyden)= 0.86084E-03
rms(prec ) = 0.90930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
21.3842 12.0514 4.2567 3.0481 1.9997 1.9997 2.4139 2.3067 1.5942 1.3352
1.3352 0.9769 0.9769 0.7213 0.7213 0.8735 0.7769 0.6844 0.6267 0.6267
0.5498 0.5498 0.4514 0.1175 0.3884 0.3775 0.3535 0.1655 0.1724 0.1676
0.1995 0.1831 0.1906 0.3309 0.3141 0.3063 0.2962 0.2764 0.2713 0.2549
0.2492 0.2453 0.2453 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87894532
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.72537339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79422998
PAW double counting = 62518.66511215 -60898.40893774
entropy T*S EENTRO = 0.00257081
eigenvalues EBANDS = -2636.59191973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08725133 eV
energy without entropy = -417.08982214 energy(sigma->0) = -417.08810827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4577
total energy-change (2. order) :-0.1644252E-03 (-0.1939265E-06)
number of electron 674.0000015 magnetization -0.0062670
augmentation part 200.1759098 magnetization -0.0036382
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216338 electrons x Angstroem
Tr[quadrupol] -14404.638805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 14.247205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49479E-03 rms(broyden)= 0.49430E-03
rms(prec ) = 0.52289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
11.7196 7.8351 2.8553 2.8553 2.4515 1.7891 1.7891 1.8837 1.8837 1.3269
1.3269 1.0704 0.6541 0.6541 0.7850 0.7392 0.7392 0.5951 0.5601 0.5601
0.5271 0.1242 0.3887 0.3683 0.3611 0.1727 0.1654 0.1675 0.1833 0.1884
0.3270 0.3158 0.3111 0.2939 0.2744 0.2702 0.2403 0.2514 0.2451 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.89801558
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.69671346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79419668
PAW double counting = 62518.75431117 -60898.49893890
entropy T*S EENTRO = 0.00256896
eigenvalues EBANDS = -2636.63897703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08741575 eV
energy without entropy = -417.08998471 energy(sigma->0) = -417.08827207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1299218E-03 (-0.8397499E-07)
number of electron 674.0000015 magnetization -0.0057388
augmentation part 200.1759036 magnetization -0.0033507
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216503 electrons x Angstroem
Tr[quadrupol] -14404.634071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction 14.258084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40517E-03 rms(broyden)= 0.40457E-03
rms(prec ) = 0.41824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
11.7207 7.5953 3.1894 3.1894 1.8249 1.8249 2.4258 2.0563 1.9499 1.3192
1.3192 1.0750 0.6611 0.6611 0.7929 0.7929 0.7339 0.6328 0.5900 0.5556
0.5556 0.1245 0.3989 0.3832 0.1654 0.1675 0.1727 0.1832 0.1898 0.3615
0.3510 0.3156 0.3156 0.3092 0.2883 0.2737 0.2703 0.2400 0.2519 0.2450
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.90889261
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.66330611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79404838
PAW double counting = 62518.73224847 -60898.47704046
entropy T*S EENTRO = 0.00256887
eigenvalues EBANDS = -2636.68307870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08754567 eV
energy without entropy = -417.09011455 energy(sigma->0) = -417.08840196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3604
total energy-change (2. order) :-0.1211634E-03 (-0.7661530E-07)
number of electron 674.0000015 magnetization -0.0035757
augmentation part 200.1758855 magnetization -0.0014551
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216624 electrons x Angstroem
Tr[quadrupol] -14404.630175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction 14.266076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40491E-03 rms(broyden)= 0.40431E-03
rms(prec ) = 0.42042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
11.7206 7.5230 3.8492 3.1690 1.7648 1.7648 2.4551 2.2472 1.8452 1.3321
1.3321 1.1866 0.6590 0.6590 0.8499 0.8015 0.7253 0.6959 0.5877 0.5560
0.5560 0.4449 0.1246 0.3872 0.3658 0.3658 0.1654 0.1676 0.1724 0.1829
0.1829 0.3284 0.3138 0.3138 0.2173 0.2927 0.2750 0.2703 0.2581 0.2514
0.2446 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.91688321
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.66460442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79403266
PAW double counting = 62518.71319428 -60898.45814328
entropy T*S EENTRO = 0.00256423
eigenvalues EBANDS = -2636.68971478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08766684 eV
energy without entropy = -417.09023107 energy(sigma->0) = -417.08852158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) :-0.7655004E-04 (-0.6006171E-07)
number of electron 674.0000015 magnetization -0.0027731
augmentation part 200.1758343 magnetization -0.0012836
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.216424 electrons x Angstroem
Tr[quadrupol] -14404.758882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 16.835800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28901E-03 rms(broyden)= 0.28817E-03
rms(prec ) = 0.32495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
11.7485 6.7438 5.0704 3.1245 1.7475 1.7475 2.4942 2.3209 1.8034 1.5921
1.2341 1.2341 1.1276 0.6597 0.6597 0.7782 0.7782 0.7203 0.6214 0.5816
0.5515 0.5515 0.1243 0.3921 0.1676 0.1654 0.1727 0.1763 0.1920 0.1835
0.3684 0.3684 0.3544 0.3267 0.3133 0.3133 0.2898 0.2750 0.2703 0.2446
0.2476 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.48661036
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.68913705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79413669
PAW double counting = 62518.69515595 -60898.44013893
entropy T*S EENTRO = 0.00256700
eigenvalues EBANDS = -2639.23505867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08774339 eV
energy without entropy = -417.09031039 energy(sigma->0) = -417.08859905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1082358E-03 (-0.4105701E-07)
number of electron 674.0000015 magnetization -0.0028020
augmentation part 200.1758361 magnetization -0.0016585
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.216532 electrons x Angstroem
Tr[quadrupol] -14404.820855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001372 eV
added-field ion interaction 18.136293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20331E-03 rms(broyden)= 0.20211E-03
rms(prec ) = 0.21044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
11.7991 6.4747 6.4747 3.1420 1.7123 1.7123 2.5618 2.3350 1.9721 1.8911
1.2727 1.2727 1.1658 0.6908 0.6908 0.7786 0.7786 0.7217 0.6399 0.5844
0.5590 0.5590 0.5171 0.1086 0.3914 0.1654 0.1676 0.1738 0.1749 0.1833
0.1919 0.3680 0.3598 0.3483 0.3252 0.3131 0.3057 0.2888 0.2744 0.2702
0.2443 0.2476 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.78710145
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.67643489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79408219
PAW double counting = 62518.67201314 -60898.41709618
entropy T*S EENTRO = 0.00256584
eigenvalues EBANDS = -2640.54820443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08785162 eV
energy without entropy = -417.09041747 energy(sigma->0) = -417.08870690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3311
total energy-change (2. order) :-0.1081967E-03 (-0.6010511E-07)
number of electron 674.0000015 magnetization -0.0013018
augmentation part 200.1758318 magnetization -0.0003647
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.216727 electrons x Angstroem
Tr[quadrupol] -14404.816950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction 18.152593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24610E-03 rms(broyden)= 0.24511E-03
rms(prec ) = 0.31794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
11.7659 5.9930 5.9930 3.1283 2.5005 2.3545 1.9332 1.1096 1.1096 1.3569
1.2073 1.2073 0.8255 0.8074 0.7562 0.7223 0.7223 0.5404 0.5404 0.6220
0.5457 0.0824 0.3818 0.3917 0.3650 0.1654 0.1675 0.1773 0.1831 0.1961
0.3346 0.3198 0.3029 0.3029 0.2898 0.2669 0.2711 0.2457 0.2480 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.80339867
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.65797660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79402461
PAW double counting = 62518.65039009 -60898.39545619
entropy T*S EENTRO = 0.00256535
eigenvalues EBANDS = -2640.58302701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08795982 eV
energy without entropy = -417.09052517 energy(sigma->0) = -417.08881494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3497
total energy-change (2. order) :-0.5040702E-04 (-0.5972312E-07)
number of electron 674.0000015 magnetization -0.0020930
augmentation part 200.1758152 magnetization -0.0016045
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.217210 electrons x Angstroem
Tr[quadrupol] -14404.387547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction 9.768120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37626E-03 rms(broyden)= 0.37561E-03
rms(prec ) = 0.55354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
11.7868 6.1565 6.1565 3.5006 2.6666 2.3576 1.9459 1.1276 1.1276 1.3623
1.2281 1.2281 0.8138 0.8138 0.8475 0.7700 0.7019 0.6659 0.5241 0.5241
0.5897 0.0564 0.5132 0.4021 0.3887 0.3592 0.1654 0.1675 0.1779 0.1831
0.1961 0.3334 0.3170 0.3018 0.2987 0.2871 0.2669 0.2711 0.2457 0.2478
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.41892014
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.65133918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79406854
PAW double counting = 62518.66565307 -60898.41069869
entropy T*S EENTRO = 0.00256491
eigenvalues EBANDS = -2632.20530027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08801023 eV
energy without entropy = -417.09057514 energy(sigma->0) = -417.08886520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.1533535E-04 (-0.1183425E-07)
number of electron 674.0000015 magnetization -0.0013720
augmentation part 200.1758122 magnetization -0.0007187
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.217243 electrons x Angstroem
Tr[quadrupol] -14404.189823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction 5.880595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21632E-03 rms(broyden)= 0.21520E-03
rms(prec ) = 0.30879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
11.8267 6.2313 6.2313 3.6583 2.6569 2.3997 2.0864 1.1444 1.1444 1.3792
1.2297 1.2297 0.9863 0.0479 0.7835 0.7835 0.7706 0.7706 0.5466 0.5466
0.6879 0.6134 0.5504 0.4052 0.3888 0.1654 0.1674 0.1779 0.1831 0.1965
0.3619 0.3477 0.3316 0.3196 0.3003 0.2977 0.2856 0.2660 0.2703 0.2454
0.2486 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53139452
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.64226954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79403007
PAW double counting = 62518.64851660 -60898.39349528
entropy T*S EENTRO = 0.00256551
eigenvalues EBANDS = -2628.32688870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08802556 eV
energy without entropy = -417.09059108 energy(sigma->0) = -417.08888073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2779
total energy-change (2. order) :-0.1719451E-04 (-0.2293264E-07)
number of electron 674.0000015 magnetization -0.0020653
augmentation part 200.1757837 magnetization -0.0016329
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.217042 electrons x Angstroem
Tr[quadrupol] -14404.123281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 4.580007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22605E-03 rms(broyden)= 0.22495E-03
rms(prec ) = 0.30879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
11.8286 6.5427 6.5427 3.6718 2.7312 2.3964 2.0667 1.1390 1.1390 1.3778
1.2623 1.2623 0.9117 0.9117 0.9089 0.8323 0.8060 0.0116 0.6926 0.6185
0.6185 0.5002 0.5002 0.5266 0.3942 0.3876 0.1654 0.1674 0.1846 0.1846
0.1777 0.3615 0.3351 0.3173 0.2301 0.3011 0.2986 0.2885 0.2724 0.2657
0.2459 0.2503 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23080883
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.63769603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79402814
PAW double counting = 62518.65732802 -60898.40225899
entropy T*S EENTRO = 0.00256420
eigenvalues EBANDS = -2627.03093819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08804276 eV
energy without entropy = -417.09060695 energy(sigma->0) = -417.08889749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2281
total energy-change (2. order) :-0.1212767E-04 (-0.6772487E-08)
number of electron 674.0000015 magnetization -0.0012965
augmentation part 200.1757908 magnetization -0.0007609
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.216936 electrons x Angstroem
Tr[quadrupol] -14404.090390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction 3.930520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20291E-03 rms(broyden)= 0.20172E-03
rms(prec ) = 0.27638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
11.8318 7.1775 6.1297 3.6530 2.8592 2.4099 2.1323 1.2129 1.2129 1.3789
1.2837 1.2837 1.1899 0.9393 0.9393 0.8080 0.8080 0.0138 0.5045 0.5045
0.6813 0.6573 0.6168 0.5846 0.4924 0.3959 0.3876 0.1654 0.1675 0.1758
0.1809 0.1809 0.3594 0.3343 0.2176 0.3126 0.3020 0.2987 0.2913 0.2660
0.2721 0.2460 0.2488 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58132390
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.64555609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79401481
PAW double counting = 62518.65111968 -60898.39611762
entropy T*S EENTRO = 0.00256539
eigenvalues EBANDS = -2626.37352622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08805488 eV
energy without entropy = -417.09062027 energy(sigma->0) = -417.08891001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2605
total energy-change (2. order) :-0.1124577E-04 (-0.1709585E-07)
number of electron 674.0000015 magnetization -0.0004249
augmentation part 200.1757887 magnetization -0.0001103
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.216815 electrons x Angstroem
Tr[quadrupol] -14404.122713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 4.575229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21030E-03 rms(broyden)= 0.20915E-03
rms(prec ) = 0.29684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
11.8259 6.5228 3.3841 3.3163 2.5155 1.9489 1.7908 1.7646 1.4197 1.1788
1.1788 0.9903 0.9903 0.0096 0.8595 0.7769 0.7517 0.6782 0.6228 0.6228
0.6134 0.5412 0.4123 0.1654 0.1673 0.1743 0.1791 0.3858 0.3621 0.2191
0.3297 0.2452 0.2513 0.2513 0.2723 0.2814 0.3105 0.2998 0.2998 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22603421
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.65096241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79403766
PAW double counting = 62518.66285273 -60898.40788828
entropy T*S EENTRO = 0.00256432
eigenvalues EBANDS = -2627.01282563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08806613 eV
energy without entropy = -417.09063045 energy(sigma->0) = -417.08892090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2230
total energy-change (2. order) :-0.2270172E-05 (-0.6244426E-08)
number of electron 674.0000015 magnetization -0.0004249
augmentation part 200.1757887 magnetization -0.0001103
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.216790 electrons x Angstroem
Tr[quadrupol] -14404.122609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 4.574682 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22548770
Ewald energy TEWEN = 350037.34748795
-Hartree energ DENC = -399863.65743674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79407257
PAW double counting = 62518.67554045 -60898.42060241
entropy T*S EENTRO = 0.00256478
eigenvalues EBANDS = -2627.00581601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08806840 eV
energy without entropy = -417.09063318 energy(sigma->0) = -417.08892333
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0070 2 -74.0056 3 -74.0077 4 -74.0038 5 -74.0024
6 -73.9863 7 -74.0043 8 -74.0021 9 -73.9875 10 -74.0028
11 -74.0047 12 -74.0036 13 -73.9870 14 -74.0017 15 -74.0021
16 -73.9871 17 -74.5089 18 -74.5015 19 -74.5089 20 -74.4921
21 -74.5072 22 -74.4930 23 -74.5029 24 -74.4726 25 -74.5081
26 -74.5106 27 -74.4944 28 -74.4798 29 -74.5231 30 -74.5180
31 -74.4756 32 -74.5189 33 -74.4726 34 -74.4640 35 -74.4853
36 -74.4764 37 -74.4741 38 -74.4794 39 -74.4800 40 -74.4740
41 -74.4744 42 -74.4836 43 -74.4807 44 -74.4796 45 -74.4780
46 -74.4835 47 -74.4802 48 -74.4718 49 -74.0197 50 -73.9504
51 -74.2883 52 -73.9579 53 -73.9530 54 -73.9725 55 -73.9472
56 -73.9877 57 -73.9515 58 -73.9526 59 -73.9682 60 -73.9819
61 -73.9815 62 -73.9660 63 -73.9886 64 -73.9811 65 -41.5205
66 -41.2713 67 -40.0260 68 -40.8062 69 -78.1832 70 -77.3360
71 -75.7383 72 -76.1195 73 -94.1360
E-fermi : -0.3123 XC(G=0): -5.1525 alpha+bet : -5.3770
Fermi energy: -0.3123331099
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3531 1.00000
2 -22.6531 1.00000
3 -21.6633 1.00000
4 -20.6224 1.00000
5 -10.3557 1.00000
6 -10.1654 1.00000
7 -9.9384 1.00000
8 -9.6671 1.00000
9 -8.5891 1.00000
10 -8.1097 1.00000
11 -8.1043 1.00000
12 -8.1025 1.00000
13 -8.0984 1.00000
14 -8.0924 1.00000
15 -8.0909 1.00000
16 -7.8207 1.00000
17 -7.4602 1.00000
18 -7.4072 1.00000
19 -7.2018 1.00000
20 -7.1686 1.00000
21 -7.1644 1.00000
22 -7.1176 1.00000
23 -7.0254 1.00000
24 -7.0239 1.00000
25 -7.0228 1.00000
26 -7.0184 1.00000
27 -7.0166 1.00000
28 -7.0147 1.00000
29 -7.0133 1.00000
30 -7.0112 1.00000
31 -6.8635 1.00000
32 -6.5638 1.00000
33 -6.5599 1.00000
34 -6.5545 1.00000
35 -6.2947 1.00000
36 -6.2713 1.00000
37 -6.2708 1.00000
38 -6.2697 1.00000
39 -6.2589 1.00000
40 -6.2562 1.00000
41 -6.2541 1.00000
42 -6.2524 1.00000
43 -6.2501 1.00000
44 -6.2494 1.00000
45 -6.2486 1.00000
46 -6.2464 1.00000
47 -6.2461 1.00000
48 -6.2434 1.00000
49 -6.2425 1.00000
50 -6.2294 1.00000
51 -6.1642 1.00000
52 -6.1623 1.00000
53 -6.1579 1.00000
54 -6.1152 1.00000
55 -6.1136 1.00000
56 -6.1032 1.00000
57 -6.0993 1.00000
58 -6.0945 1.00000
59 -6.0910 1.00000
60 -6.0581 1.00000
61 -5.9514 1.00000
62 -5.9023 1.00000
63 -5.8991 1.00000
64 -5.8972 1.00000
65 -5.8918 1.00000
66 -5.8831 1.00000
67 -5.8205 1.00000
68 -5.7784 1.00000
69 -5.7753 1.00000
70 -5.7710 1.00000
71 -5.7692 1.00000
72 -5.7678 1.00000
73 -5.7276 1.00000
74 -5.4346 1.00000
75 -5.4255 1.00000
76 -5.4236 1.00000
77 -5.4223 1.00000
78 -5.4207 1.00000
79 -5.4184 1.00000
80 -5.3665 1.00000
81 -5.3437 1.00000
82 -5.3387 1.00000
83 -5.2806 1.00000
84 -5.2730 1.00000
85 -5.2694 1.00000
86 -5.2691 1.00000
87 -5.2684 1.00000
88 -5.2503 1.00000
89 -5.2334 1.00000
90 -5.2324 1.00000
91 -5.2279 1.00000
92 -5.2250 1.00000
93 -5.2208 1.00000
94 -5.2179 1.00000
95 -4.9641 1.00000
96 -4.8406 1.00000
97 -4.8282 1.00000
98 -4.8256 1.00000
99 -4.8219 1.00000
100 -4.8161 1.00000
101 -4.7905 1.00000
102 -4.7694 1.00000
103 -4.7677 1.00000
104 -4.7618 1.00000
105 -4.7592 1.00000
106 -4.7572 1.00000
107 -4.7559 1.00000
108 -4.7550 1.00000
109 -4.7507 1.00000
110 -4.7505 1.00000
111 -4.7465 1.00000
112 -4.7433 1.00000
113 -4.7096 1.00000
114 -4.6195 1.00000
115 -4.6127 1.00000
116 -4.6090 1.00000
117 -4.6061 1.00000
118 -4.6045 1.00000
119 -4.5444 1.00000
120 -4.4190 1.00000
121 -4.3409 1.00000
122 -4.3302 1.00000
123 -4.3257 1.00000
124 -4.3216 1.00000
125 -4.3185 1.00000
126 -4.3151 1.00000
127 -4.3118 1.00000
128 -4.3111 1.00000
129 -4.2628 1.00000
130 -4.2255 1.00000
131 -4.2202 1.00000
132 -4.2071 1.00000
133 -4.1769 1.00000
134 -4.1723 1.00000
135 -4.1596 1.00000
136 -4.1583 1.00000
137 -4.1548 1.00000
138 -4.1535 1.00000
139 -4.1292 1.00000
140 -4.0201 1.00000
141 -4.0113 1.00000
142 -4.0072 1.00000
143 -4.0032 1.00000
144 -4.0007 1.00000
145 -3.9955 1.00000
146 -3.9925 1.00000
147 -3.9887 1.00000
148 -3.9692 1.00000
149 -3.8826 1.00000
150 -3.8805 1.00000
151 -3.7894 1.00000
152 -3.7859 1.00000
153 -3.7810 1.00000
154 -3.7794 1.00000
155 -3.7750 1.00000
156 -3.7577 1.00000
157 -3.7013 1.00000
158 -3.6940 1.00000
159 -3.6905 1.00000
160 -3.5491 1.00000
161 -3.5342 1.00000
162 -3.5337 1.00000
163 -3.5308 1.00000
164 -3.5282 1.00000
165 -3.5191 1.00000
166 -3.4588 1.00000
167 -3.4474 1.00000
168 -3.4422 1.00000
169 -3.4395 1.00000
170 -3.4284 1.00000
171 -3.4230 1.00000
172 -3.4192 1.00000
173 -3.4165 1.00000
174 -3.3732 1.00000
175 -3.3692 1.00000
176 -3.3573 1.00000
177 -3.3476 1.00000
178 -3.3425 1.00000
179 -3.3401 1.00000
180 -3.3394 1.00000
181 -3.3366 1.00000
182 -3.3342 1.00000
183 -3.3331 1.00000
184 -3.3306 1.00000
185 -3.3285 1.00000
186 -3.3258 1.00000
187 -3.3219 1.00000
188 -3.3214 1.00000
189 -3.3153 1.00000
190 -3.3139 1.00000
191 -3.3114 1.00000
192 -3.3094 1.00000
193 -3.2984 1.00000
194 -3.2547 1.00000
195 -3.1989 1.00000
196 -3.1975 1.00000
197 -3.1892 1.00000
198 -3.1852 1.00000
199 -3.1831 1.00000
200 -3.1790 1.00000
201 -3.1370 1.00000
202 -3.1365 1.00000
203 -3.1288 1.00000
204 -3.1206 1.00000
205 -3.1150 1.00000
206 -3.0927 1.00000
207 -3.0817 1.00000
208 -3.0402 1.00000
209 -3.0363 1.00000
210 -3.0347 1.00000
211 -3.0147 1.00000
212 -3.0116 1.00000
213 -3.0078 1.00000
214 -2.9909 1.00000
215 -2.9694 1.00000
216 -2.9166 1.00000
217 -2.7501 1.00000
218 -2.6355 1.00000
219 -2.6312 1.00000
220 -2.6303 1.00000
221 -2.6289 1.00000
222 -2.6264 1.00000
223 -2.6214 1.00000
224 -2.5564 1.00000
225 -2.5544 1.00000
226 -2.5521 1.00000
227 -2.5481 1.00000
228 -2.5477 1.00000
229 -2.5438 1.00000
230 -2.5294 1.00000
231 -2.5257 1.00000
232 -2.5207 1.00000
233 -2.4448 1.00000
234 -2.4355 1.00000
235 -2.4100 1.00000
236 -2.3700 1.00000
237 -2.3658 1.00000
238 -2.3598 1.00000
239 -2.3581 1.00000
240 -2.3558 1.00000
241 -2.3469 1.00000
242 -2.2750 1.00000
243 -2.2573 1.00000
244 -2.2531 1.00000
245 -2.2483 1.00000
246 -2.2462 1.00000
247 -2.1516 1.00000
248 -1.9941 1.00000
249 -1.9858 1.00000
250 -1.9828 1.00000
251 -1.9647 1.00000
252 -1.9640 1.00000
253 -1.9623 1.00000
254 -1.9120 1.00000
255 -1.8981 1.00000
256 -1.8922 1.00000
257 -1.8817 1.00000
258 -1.8701 1.00000
259 -1.8657 1.00000
260 -1.8640 1.00000
261 -1.8627 1.00000
262 -1.8319 1.00000
263 -1.8313 1.00000
264 -1.8283 1.00000
265 -1.8262 1.00000
266 -1.8251 1.00000
267 -1.8196 1.00000
268 -1.6873 1.00000
269 -1.6796 1.00000
270 -1.6766 1.00000
271 -1.6695 1.00000
272 -1.6626 1.00000
273 -1.6457 1.00000
274 -1.6436 1.00000
275 -1.5992 1.00000
276 -1.5874 1.00000
277 -1.5828 1.00000
278 -1.5793 1.00000
279 -1.5593 1.00000
280 -1.5401 1.00000
281 -1.5392 1.00000
282 -1.5309 1.00000
283 -1.5267 1.00000
284 -1.5244 1.00000
285 -1.5229 1.00000
286 -1.5176 1.00000
287 -1.3955 1.00000
288 -1.3947 1.00000
289 -1.3826 1.00000
290 -1.3800 1.00000
291 -1.3755 1.00000
292 -1.3736 1.00000
293 -1.3633 1.00000
294 -1.3390 1.00000
295 -1.2767 1.00000
296 -1.2722 1.00000
297 -1.2601 1.00000
298 -1.0861 1.00000
299 -1.0810 1.00000
300 -1.0531 1.00000
301 -0.8836 1.00000
302 -0.8745 1.00000
303 -0.8534 1.00000
304 -0.8470 1.00000
305 -0.8442 1.00000
306 -0.8407 1.00000
307 -0.7998 1.00000
308 -0.7976 1.00000
309 -0.7622 1.00000
310 -0.6598 1.00000
311 -0.6528 1.00000
312 -0.6496 1.00000
313 -0.6441 1.00000
314 -0.6414 1.00000
315 -0.5770 1.00000
316 -0.5494 1.00000
317 -0.5401 1.00000
318 -0.4760 1.00002
319 -0.4512 1.00031
320 -0.4491 1.00038
321 -0.4415 1.00079
322 -0.3447 0.93995
323 -0.3347 0.83950
324 -0.2898 0.15782
325 -0.2869 0.12523
326 -0.2729 0.01277
327 -0.2714 0.00555
328 -0.2699 -0.00164
329 -0.2676 -0.01056
330 -0.2672 -0.01202
331 -0.2639 -0.02163
332 -0.2615 -0.02681
333 -0.2606 -0.02834
334 -0.2595 -0.03009
335 -0.2413 -0.03100
336 -0.2239 -0.01570
337 -0.2210 -0.01346
338 -0.2185 -0.01165
339 -0.0716 -0.00000
340 -0.0680 -0.00000
341 -0.0555 -0.00000
342 -0.0474 -0.00000
343 -0.0453 -0.00000
344 -0.0424 -0.00000
345 -0.0387 -0.00000
346 -0.0384 -0.00000
347 -0.0197 -0.00000
348 -0.0182 -0.00000
349 -0.0142 -0.00000
350 -0.0103 -0.00000
351 -0.0079 -0.00000
352 -0.0052 -0.00000
353 0.1274 -0.00000
354 0.2481 -0.00000
355 0.2503 -0.00000
356 0.2540 -0.00000
357 0.2763 -0.00000
358 0.2783 -0.00000
359 0.2893 -0.00000
360 0.3916 -0.00000
361 0.6250 -0.00000
362 0.6292 -0.00000
363 0.6825 -0.00000
364 1.7391 0.00000
365 1.7401 0.00000
366 1.7418 0.00000
367 1.7442 0.00000
368 1.7453 0.00000
369 1.7461 0.00000
370 1.9678 0.00000
371 2.0259 0.00000
372 2.0557 0.00000
373 2.0640 0.00000
374 2.0775 0.00000
375 2.0808 0.00000
376 2.0900 0.00000
377 2.0948 0.00000
378 2.2195 0.00000
379 2.2577 0.00000
380 2.2617 0.00000
381 2.2714 0.00000
382 2.2781 0.00000
383 2.2839 0.00000
384 2.3142 0.00000
385 2.4104 0.00000
386 2.4145 0.00000
387 2.4505 0.00000
388 2.6031 0.00000
389 2.7585 0.00000
390 2.7652 0.00000
391 2.7707 0.00000
392 3.3645 0.00000
393 3.3896 0.00000
394 3.3945 0.00000
395 3.4017 0.00000
396 3.4174 0.00000
397 3.5030 0.00000
398 4.1061 0.00000
399 4.1884 0.00000
400 4.2708 0.00000
401 4.3728 0.00000
402 4.3983 0.00000
403 4.4653 0.00000
404 4.6613 0.00000
405 5.1620 0.00000
406 5.2132 0.00000
407 5.2188 0.00000
408 5.2397 0.00000
409 5.2676 0.00000
410 5.2756 0.00000
411 5.3190 0.00000
412 5.3696 0.00000
413 5.4781 0.00000
414 5.6297 0.00000
415 5.6492 0.00000
416 5.7127 0.00000
417 5.7494 0.00000
418 5.7803 0.00000
419 5.8014 0.00000
420 5.9242 0.00000
421 5.9664 0.00000
422 6.0631 0.00000
423 6.0989 0.00000
424 6.2171 0.00000
425 6.2558 0.00000
426 6.3054 0.00000
427 6.3301 0.00000
428 6.3810 0.00000
429 6.4165 0.00000
430 6.5960 0.00000
431 6.7089 0.00000
432 6.8025 0.00000
433 6.8165 0.00000
434 6.8690 0.00000
435 6.9023 0.00000
436 6.9410 0.00000
437 7.0450 0.00000
438 7.0608 0.00000
439 7.0745 0.00000
440 7.0842 0.00000
441 7.1429 0.00000
442 7.2045 0.00000
443 7.2880 0.00000
444 7.3327 0.00000
445 7.3711 0.00000
446 7.4066 0.00000
447 7.4668 0.00000
448 7.5012 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3530 1.00000
2 -22.6530 1.00000
3 -21.6631 1.00000
4 -20.6223 1.00000
5 -10.3554 1.00000
6 -10.1653 1.00000
7 -9.6967 1.00000
8 -9.6653 1.00000
9 -9.0155 1.00000
10 -8.4077 1.00000
11 -8.4047 1.00000
12 -8.3498 1.00000
13 -7.8342 1.00000
14 -7.6991 1.00000
15 -7.5168 1.00000
16 -7.5141 1.00000
17 -7.3854 1.00000
18 -7.2269 1.00000
19 -7.2115 1.00000
20 -7.1800 1.00000
21 -7.1793 1.00000
22 -7.1740 1.00000
23 -7.0248 1.00000
24 -6.9975 1.00000
25 -6.9517 1.00000
26 -6.9283 1.00000
27 -6.8386 1.00000
28 -6.8348 1.00000
29 -6.7988 1.00000
30 -6.7737 1.00000
31 -6.7667 1.00000
32 -6.6773 1.00000
33 -6.6671 1.00000
34 -6.6318 1.00000
35 -6.5570 1.00000
36 -6.5528 1.00000
37 -6.5393 1.00000
38 -6.4496 1.00000
39 -6.4367 1.00000
40 -6.4338 1.00000
41 -6.4147 1.00000
42 -6.4098 1.00000
43 -6.3202 1.00000
44 -6.3078 1.00000
45 -6.2914 1.00000
46 -6.2649 1.00000
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spin component 2
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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) -37.67558
E6 (eV) : -19.9061
E8 (eV) : -17.7695
% 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 385616.07286384836.24115************ -216.48405 360.52610 158.97456
Hartree395754.92310395151.63554************ -79.98008 232.31731 189.55488
E(xc) -2991.96830 -2992.73666 -3011.28824 -0.52782 0.46420 -0.17737
Local ************************799282.53340 266.98579 -583.99455 -360.15355
n-local 312.06556 311.34785 249.48764 -0.81903 1.00165 -1.07723
augment 3336.29839 3337.51171 3448.99096 1.35560 -0.90686 0.66999
Kinetic 9860.14731 9866.98874 10171.42893 28.56047 -8.05735 12.44624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64504 -39.58034 -26.56861 -0.00062 -0.01922 -0.03444
-------------------------------------------------------------------------------------
Total -61.94203 -60.71204 10.12326 -0.90974 1.33130 0.20307
in kB -32.08950 -31.45229 5.24442 -0.47130 0.68969 0.10520
external pressure = -19.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.808E+00 0.170E+00 0.287E+04 -.808E+00 -.165E+00 -.287E+04 -.286E-02 -.247E-02 -.113E+01 -.147E-03 0.273E-03 -.190E-02
0.640E+00 0.188E+00 0.105E+04 -.643E+00 -.205E+00 -.105E+04 -.379E-02 -.114E-01 -.209E+00 -.466E-03 -.583E-03 -.667E-02
-.198E+01 -.743E+00 0.105E+04 0.201E+01 0.749E+00 -.105E+04 -.626E-02 0.468E-02 -.195E+00 -.544E-03 -.121E-04 -.662E-02
-.182E+01 -.131E+01 0.105E+04 0.181E+01 0.132E+01 -.105E+04 0.774E-02 -.176E-01 -.145E+00 -.567E-03 -.563E-03 -.635E-02
0.187E+01 0.779E+00 0.105E+04 -.187E+01 -.791E+00 -.105E+04 0.497E-01 -.386E-01 -.519E-01 -.264E-03 -.730E-04 -.668E-02
0.597E+00 0.190E+01 0.105E+04 -.626E+00 -.188E+01 -.105E+04 0.100E-01 -.254E-01 -.205E+00 -.634E-03 -.495E-03 -.641E-02
0.328E+01 0.127E+01 0.105E+04 -.328E+01 -.125E+01 -.105E+04 -.186E-01 0.292E-01 -.744E-01 -.486E-03 0.826E-04 -.643E-02
-.191E+00 -.450E+00 0.105E+04 0.207E+00 0.483E+00 -.105E+04 0.618E-02 -.332E-01 -.205E+00 -.531E-03 -.482E-03 -.636E-02
-.209E+01 -.592E+00 0.105E+04 0.215E+01 0.638E+00 -.105E+04 0.257E-01 -.102E-02 -.179E+00 -.376E-03 -.108E-03 -.661E-02
-.265E+01 -.119E+01 0.106E+04 0.264E+01 0.121E+01 -.106E+04 0.195E-01 -.940E-02 -.218E+00 0.358E-03 0.611E-03 -.641E-02
-.882E+00 -.301E+01 0.105E+04 0.888E+00 0.300E+01 -.105E+04 0.123E-01 0.133E-01 -.230E+00 0.409E-03 -.426E-04 -.635E-02
0.268E+01 -.218E+00 0.106E+04 -.271E+01 0.208E+00 -.106E+04 -.384E-01 -.279E-01 -.867E-01 0.448E-03 0.533E-03 -.643E-02
0.192E+01 0.326E+00 0.105E+04 -.193E+01 -.374E+00 -.105E+04 0.431E-02 -.366E-01 -.197E+00 0.624E-03 -.128E-03 -.658E-02
-.295E+01 0.218E+01 0.105E+04 0.295E+01 -.217E+01 -.105E+04 0.301E-01 -.467E-01 -.236E+00 0.554E-03 0.563E-03 -.660E-02
-.496E+00 0.131E+01 0.105E+04 0.490E+00 -.129E+01 -.105E+04 0.248E-01 -.636E-02 -.208E+00 0.571E-03 -.342E-04 -.658E-02
0.151E+01 0.220E+01 0.106E+04 -.157E+01 -.217E+01 -.106E+04 -.980E-02 -.528E-02 -.203E+00 0.308E-03 0.755E-03 -.645E-02
-.680E-01 -.137E+01 0.105E+04 0.793E-01 0.139E+01 -.105E+04 -.159E-01 0.235E-02 -.217E+00 0.593E-03 -.259E-04 -.652E-02
0.236E+01 0.118E+02 -.759E+03 -.259E+01 -.116E+02 0.759E+03 0.224E+00 -.118E+00 0.960E-01 0.127E-03 0.467E-03 -.632E-02
0.111E+02 -.111E+02 -.772E+03 -.111E+02 0.109E+02 0.772E+03 0.166E-02 0.180E+00 0.171E+00 0.537E-03 0.267E-04 -.660E-02
0.147E+02 0.749E+01 -.786E+03 -.144E+02 -.732E+01 0.786E+03 -.269E+00 -.163E+00 0.366E-01 -.222E-03 -.222E-03 -.660E-02
0.546E+01 -.449E+01 -.779E+03 -.543E+01 0.448E+01 0.779E+03 -.244E-01 -.244E-02 0.424E+00 -.588E-03 -.219E-03 -.677E-02
-.188E+01 0.134E+02 -.776E+03 0.192E+01 -.133E+02 0.775E+03 -.465E-01 -.289E-01 0.517E+00 -.755E-04 0.135E-03 -.615E-02
-.618E+00 -.683E-01 -.788E+03 0.634E+00 0.675E-01 0.788E+03 -.883E-02 0.828E-02 0.448E+00 -.850E-03 -.474E-03 -.644E-02
0.408E+01 0.105E+02 -.777E+03 -.408E+01 -.104E+02 0.777E+03 -.286E-02 -.194E-02 0.423E+00 -.586E-03 -.385E-03 -.635E-02
0.470E+01 -.439E+01 -.781E+03 -.466E+01 0.438E+01 0.781E+03 -.449E-01 0.993E-02 0.517E+00 0.236E-03 -.163E-03 -.649E-02
-.106E+02 -.695E+01 -.779E+03 0.106E+02 0.695E+01 0.778E+03 0.104E-01 -.502E-02 0.435E+00 -.462E-03 0.117E-03 -.672E-02
-.124E+02 0.824E+01 -.757E+03 0.124E+02 -.830E+01 0.756E+03 0.601E-02 0.621E-01 0.523E+00 0.349E-03 0.827E-03 -.644E-02
-.591E+01 -.116E+02 -.751E+03 0.589E+01 0.116E+02 0.751E+03 0.174E-01 -.884E-02 0.394E+00 0.514E-03 0.372E-03 -.661E-02
-.369E+01 0.359E+01 -.778E+03 0.373E+01 -.363E+01 0.778E+03 -.348E-01 0.299E-01 0.519E+00 -.244E-03 0.163E-03 -.678E-02
-.518E+01 -.806E+01 -.784E+03 0.518E+01 0.804E+01 0.783E+03 -.942E-02 0.235E-01 0.440E+00 -.171E-03 -.393E-03 -.657E-02
0.168E+01 0.112E+01 -.783E+03 -.172E+01 -.108E+01 0.782E+03 0.343E-01 -.344E-01 0.509E+00 0.373E-04 -.372E-03 -.668E-02
0.105E+01 -.126E+02 -.774E+03 -.112E+01 0.126E+02 0.773E+03 0.620E-01 -.122E-01 0.535E+00 0.789E-03 -.868E-04 -.664E-02
-.397E+01 0.395E+01 -.791E+03 0.396E+01 -.395E+01 0.791E+03 0.139E-01 0.107E-01 0.365E+00 0.627E-03 0.200E-03 -.650E-02
-.377E+02 0.203E+02 -.243E+04 0.382E+02 -.204E+02 0.243E+04 -.504E+00 0.673E-01 0.750E+00 0.326E-03 0.415E-03 -.188E-02
0.447E+01 0.772E+02 -.256E+04 -.427E+01 -.775E+02 0.256E+04 -.206E+00 0.362E+00 0.974E+00 -.805E-04 0.343E-04 -.166E-02
0.580E+02 0.192E+02 -.244E+04 -.581E+02 -.193E+02 0.244E+04 0.115E+00 0.109E+00 0.196E+01 0.318E-03 -.211E-04 -.161E-02
-.312E+02 0.519E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.156E-02 0.223E-01 0.697E+00 0.137E-03 0.387E-03 -.160E-02
0.103E+02 -.807E+02 -.253E+04 -.102E+02 0.812E+02 0.253E+04 -.190E+00 -.417E+00 0.805E+00 0.663E-03 0.515E-04 -.196E-02
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.168E-01 0.151E-01 0.923E+00 0.453E-03 0.696E-04 -.177E-02
0.420E+02 -.470E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.253E+00 0.729E+00 0.947E-04 -.935E-05 -.175E-02
0.151E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.779E-02 0.231E-01 0.939E+00 -.286E-03 0.290E-04 -.161E-02
0.318E+02 0.403E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 -.108E-03 -.416E-03 -.192E-02
0.353E+02 0.671E+01 -.260E+04 -.357E+02 -.670E+01 0.259E+04 0.396E+00 -.192E-01 0.106E+01 -.355E-03 -.152E-03 -.187E-02
-.611E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.188E-02 -.614E-02 0.972E+00 0.427E-04 -.442E-04 -.192E-02
-.518E+02 0.991E+01 -.258E+04 0.518E+02 -.990E+01 0.258E+04 -.632E-01 -.657E-02 0.827E+00 -.301E-03 0.306E-03 -.192E-02
-.552E+01 0.252E+01 -.263E+04 0.552E+01 -.259E+01 0.263E+04 -.284E-02 0.687E-01 0.981E+00 -.448E-03 -.321E-03 -.194E-02
-.431E+02 -.549E+02 -.257E+04 0.431E+02 0.549E+02 0.257E+04 -.810E-02 0.196E-01 0.572E+00 -.403E-04 0.144E-04 -.209E-02
-.780E+00 -.311E+02 -.262E+04 0.807E+00 0.311E+02 0.262E+04 -.253E-01 0.284E-01 0.947E+00 0.281E-03 -.284E-03 -.206E-02
-.106E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.375E-01 -.102E-02 0.975E+00 -.723E-03 -.485E-04 -.193E-02
-.440E+02 0.917E+02 -.267E+03 0.478E+02 -.991E+02 0.265E+03 -.363E+01 0.717E+01 0.189E+01 0.168E-04 0.358E-04 0.206E-03
-.445E+02 -.644E+02 -.244E+03 0.482E+02 0.702E+02 0.238E+03 -.350E+01 -.551E+01 0.472E+01 0.226E-04 0.129E-04 0.200E-03
-.354E+02 0.862E+00 -.314E+03 0.418E+02 -.486E+00 0.316E+03 -.676E+01 -.386E+00 -.191E+01 0.712E-04 0.133E-04 0.217E-03
0.559E+02 -.769E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.161E-04 0.284E-04 0.216E-03
0.947E+01 0.330E+02 -.166E+04 -.378E+02 -.264E+02 0.169E+04 0.277E+02 -.664E+01 -.272E+02 0.203E-03 0.136E-03 0.135E-02
0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.562E+01 0.210E-03 -.250E-04 0.136E-02
-.331E+03 0.413E+02 -.145E+04 0.381E+03 -.466E+02 0.144E+04 -.492E+02 0.601E+01 0.560E+01 -.800E-04 0.113E-03 0.106E-02
0.143E+03 -.241E+03 -.144E+04 -.168E+03 0.283E+03 0.147E+04 0.243E+02 -.392E+02 -.235E+02 0.119E-03 -.181E-04 0.102E-02
0.912E+02 0.150E+03 -.145E+04 -.974E+02 -.161E+03 0.145E+04 0.618E+01 0.696E+01 -.277E+01 0.749E-04 0.140E-03 0.106E-02
-----------------------------------------------------------------------------------------------
-.154E+02 0.134E+01 0.398E+02 -.185E-12 -.256E-12 -.396E-10 0.154E+02 -.134E+01 -.396E+02 0.642E-03 0.434E-03 -.260E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08691 6.40110 29.05112 -0.007374 0.007076 -0.220923
9.70108 8.80142 29.05111 -0.001750 -0.003313 -0.223112
8.31525 6.40109 29.05114 0.004647 0.006914 -0.218464
6.92935 8.80146 29.05093 -0.002019 0.003859 -0.253432
12.47274 4.00065 29.05114 -0.012943 -0.003997 -0.216714
11.08680 1.60023 29.05092 -0.026248 -0.008661 -0.256151
9.70107 4.00066 29.05094 -0.002743 -0.001434 -0.251759
2.77171 1.60027 29.05113 -0.011106 -0.002119 -0.218840
15.24452 8.80159 29.05096 -0.002862 0.026364 -0.247929
13.85865 6.40117 29.05114 -0.005537 0.018597 -0.217640
12.47281 8.80147 29.05095 -0.000076 0.004935 -0.249833
5.54351 6.40115 29.05115 0.001581 0.015654 -0.215304
8.31535 1.60023 29.05093 0.020128 -0.008725 -0.253859
6.92944 4.00066 29.05114 0.012216 -0.001128 -0.216491
5.54356 1.60024 29.05114 0.010239 -0.007693 -0.217137
4.15763 4.00068 29.05102 -0.002627 0.002428 -0.237809
12.47271 7.20099 2.26426 -0.008135 -0.028343 0.202547
11.08699 4.80083 2.26421 0.015484 0.010563 0.195477
9.70105 7.20109 2.26454 0.002619 -0.010554 0.252246
2.77204 4.80048 2.26502 0.053596 -0.049828 0.334210
11.08678 9.60149 2.26422 -0.020047 -0.008107 0.197034
4.15745 2.40070 2.26490 -0.023191 0.054085 0.313409
8.31530 9.60153 2.26415 0.021846 -0.000550 0.184487
1.38641 2.40065 2.26463 0.093962 0.045000 0.265759
8.31522 4.80087 2.26414 0.008411 0.017401 0.183645
6.92942 7.20113 2.26418 0.018017 -0.004104 0.189689
5.54309 4.80055 2.26475 -0.061245 -0.037633 0.287638
4.15757 7.20066 2.26440 -0.002355 -0.083886 0.226680
9.70117 2.40018 2.26419 0.023073 -0.034266 0.191052
8.31529 0.00008 2.26420 0.019725 0.013582 0.192234
6.92891 2.40052 2.26436 -0.068648 0.023799 0.220605
11.08687 0.00010 2.26412 -0.004023 0.017266 0.178582
5.53373 3.19802 4.53556 -0.002737 0.005912 0.001704
4.15975 5.58854 4.54137 0.001535 -0.005617 0.010709
2.78477 3.20184 4.54987 0.003397 0.003076 0.004950
12.47329 5.59680 4.52323 0.004847 -0.005071 0.022478
6.93546 0.79629 4.51658 -0.000988 0.006260 0.026411
11.09126 7.99601 4.52090 0.006158 0.006817 0.016458
4.15892 0.79085 4.52072 0.001078 0.011260 0.025230
13.86384 7.99712 4.51566 0.001881 0.000007 0.027010
9.70260 5.59323 4.52434 0.001571 -0.008901 0.015004
8.32186 3.18914 4.51035 -0.004094 -0.002072 0.025437
6.93398 5.60023 4.51701 -0.006934 -0.009030 0.022395
11.09188 3.19307 4.51636 -0.000672 -0.002974 0.028644
8.31579 7.99581 4.52228 -0.007598 0.006504 0.017326
1.38580 0.79725 4.51586 -0.001531 0.005376 0.023122
5.54198 8.00000 4.51336 -0.003696 -0.000623 0.029030
9.70360 0.79446 4.52713 0.002123 0.005793 0.017873
6.95741 3.98589 6.78095 -0.009921 0.016514 0.052326
5.55659 1.56496 6.81339 -0.008620 0.017703 0.003735
4.15941 3.98154 6.88559 0.007784 -0.004286 -0.146188
8.32289 1.58476 6.83383 0.001757 0.004570 -0.009851
5.55911 6.40896 6.81137 -0.004959 -0.027389 0.013601
15.24827 8.79103 6.82708 0.003645 0.008591 -0.020348
13.85107 6.40501 6.82001 0.007415 -0.013638 -0.007984
12.47872 8.78770 6.82431 -0.003867 -0.000888 -0.021668
2.76601 1.56611 6.81613 0.009787 0.017290 -0.000477
12.45435 3.99077 6.82023 0.018306 -0.001965 -0.008875
11.08923 1.58739 6.82665 -0.008077 -0.004845 -0.014445
9.70852 3.98792 6.82895 -0.008950 0.003558 -0.015894
9.70522 8.78234 6.82547 -0.004594 0.001039 -0.019474
8.32338 6.39101 6.83737 -0.008104 -0.009808 0.005548
6.93281 8.78818 6.82361 0.001680 -0.002205 -0.022134
11.08689 6.39078 6.82801 -0.001629 -0.000667 -0.019753
7.22066 3.38810 9.60768 0.174455 -0.258800 -0.014060
7.21674 4.88978 9.25336 0.208416 0.328029 -0.502768
5.18535 4.14093 9.39138 -0.411925 -0.008245 -0.150581
3.78748 4.90828 9.32055 -0.026929 0.012214 0.040288
6.77983 4.23176 9.83866 -0.644876 0.009742 -2.092101
4.21554 4.05283 9.11645 0.118794 -0.008578 0.139116
8.46984 4.46201 11.73350 1.175518 0.690272 0.099033
6.44445 5.69188 12.50324 -0.683217 2.824653 0.610836
7.04655 4.57078 11.90076 0.061154 -3.582759 1.888442
-----------------------------------------------------------------------------------
total drift: 0.000035 0.000277 -0.003905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7636441931 eV
energy without entropy= -454.7662089709 energy(sigma->0) = -454.76449912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.218 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.199 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 7.845
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.834
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.618 0.353 2.122
66 1.148 0.634 0.351 2.133
67 1.128 0.700 0.328 2.155
68 1.167 0.622 0.349 2.139
69 0.149 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.154 0.630 0.000 0.784
73 0.523 0.702 0.130 1.355
--------------------------------------------------
tot 29.45 21.55 462.37 513.37
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): 5934.551
User time (sec): 4719.692
System time (sec): 1214.859
Elapsed time (sec): 5939.658
Maximum memory used (kb): 216340.
Average memory used (kb): N/A
Minor page faults: 140443
Major page faults: 0
Voluntary context switches: 3425