iterations/neb3_max1_image04_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.16 04:39:52
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 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79
20 2.80
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 2.79 32 2.79
24 2.80
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
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 2.79 24 2.79
22 2.79
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 2.79 30 2.79
28 2.80
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
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 2.79 28 2.79
27 2.80
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 30 2.79 29 2.79
31 2.80
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 2.79 31 2.79
27 2.79
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 2.79 21 2.79
22 2.80
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 2.79 22 2.79
20 2.79
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.000 0.500 0.078- 36 2.76 22 2.76 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.77 16 2.79 5 2.80 10 2.80
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.79 15 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.79 8 2.79 15 2.80
23 0.250 0.000 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 2.79 8 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.78 3 2.79 14 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 33 2.77 31 2.77 26 2.78
25 2.78 16 2.79 14 2.79 12 2.80
28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.78 9 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.77
29 2.78 15 2.79 14 2.79 13 2.80
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 9 2.79 6 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.77 44 2.78 46 2.78
24 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 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 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.234- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
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 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 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 0.352 0.331- 69 0.98 66 1.58 67 2.19
66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.19 66 2.20 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64
69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.60
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.530 0.468 0.404-
72 0.282 0.599 0.431-
73 0.401 0.469 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666702380 0.666770670 0.999574640
0.416755460 0.916713150 0.999571580
0.416760500 0.666765560 0.999585060
0.166736560 0.916746610 0.999523470
0.916700610 0.416700540 0.999568690
0.916651410 0.166670640 0.999507200
0.666742930 0.416724040 0.999523040
0.166700830 0.166713290 0.999565480
0.916673170 0.916876040 0.999530380
0.916678720 0.666843240 0.999578150
0.666745110 0.916758250 0.999523640
0.166718380 0.666820840 0.999592620
0.666878320 0.166680780 0.999514630
0.416825790 0.416722240 0.999587240
0.416837210 0.166690240 0.999575050
0.166739350 0.416747130 0.999526200
0.750134540 0.749895480 0.078234870
0.750137310 0.500110310 0.078219100
0.500125130 0.750001740 0.078334580
0.000478070 0.499777180 0.078463180
0.500005920 0.000022540 0.078221150
0.249822990 0.250353150 0.078419570
0.250182440 0.000061810 0.078199690
0.000415960 0.250315990 0.078337080
0.500068390 0.500147630 0.078212660
0.250180740 0.750019030 0.078224910
0.249893660 0.499839090 0.078396490
0.000329490 0.749542960 0.078293100
0.750286410 0.249867840 0.078219310
0.750146140 0.000119010 0.078224260
0.499656020 0.250212050 0.078273020
0.000026610 0.000133640 0.078202720
0.332719820 0.333149310 0.156130720
0.084293770 0.582052450 0.156352080
0.084522880 0.333500090 0.156580320
0.833722290 0.582931690 0.155733790
0.584170670 0.083002330 0.155515390
0.584102050 0.832868870 0.155648180
0.334012970 0.082475370 0.155644630
0.834134850 0.832926060 0.155493250
0.583993020 0.582538220 0.155770960
0.584556630 0.332214690 0.155327890
0.333894050 0.583214500 0.155556440
0.834251860 0.332592940 0.155505180
0.333709070 0.832837160 0.155702780
0.083550080 0.083087250 0.155480220
0.083368530 0.833202600 0.155427840
0.833946410 0.082806430 0.155869890
0.420024120 0.415232890 0.233508110
0.419751450 0.163084580 0.234464870
0.168081140 0.414632040 0.236651510
0.668290880 0.165092380 0.235161270
0.167834560 0.667352130 0.234454910
0.917670110 0.915630420 0.234919130
0.916001010 0.666991960 0.234693290
0.668030100 0.915246440 0.234812490
0.168052290 0.163222020 0.234532850
0.915750620 0.415654740 0.234669120
0.917646600 0.165325770 0.234900730
0.668088730 0.415383000 0.234980680
0.418133900 0.914705870 0.234852250
0.418035280 0.665610950 0.235315780
0.167800280 0.915294230 0.234794660
0.667322960 0.665614340 0.234941140
0.474817990 0.351621100 0.331131650
0.395888870 0.510723490 0.317435450
0.250892200 0.430745710 0.323179330
0.085778830 0.509552460 0.320972840
0.387583310 0.439535720 0.335005830
0.169035800 0.420706200 0.313870580
0.529901690 0.468127310 0.404054420
0.282090520 0.598518450 0.430714270
0.400975480 0.468952550 0.414701910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 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)
0.66670238 0.66677067 0.99957464
0.41675546 0.91671315 0.99957158
0.41676050 0.66676556 0.99958506
0.16673656 0.91674661 0.99952347
0.91670061 0.41670054 0.99956869
0.91665141 0.16667064 0.99950720
0.66674293 0.41672404 0.99952304
0.16670083 0.16671329 0.99956548
0.91667317 0.91687604 0.99953038
0.91667872 0.66684324 0.99957815
0.66674511 0.91675825 0.99952364
0.16671838 0.66682084 0.99959262
0.66687832 0.16668078 0.99951463
0.41682579 0.41672224 0.99958724
0.41683721 0.16669024 0.99957505
0.16673935 0.41674713 0.99952620
0.75013454 0.74989548 0.07823487
0.75013731 0.50011031 0.07821910
0.50012513 0.75000174 0.07833458
0.00047807 0.49977718 0.07846318
0.50000592 0.00002254 0.07822115
0.24982299 0.25035315 0.07841957
0.25018244 0.00006181 0.07819969
0.00041596 0.25031599 0.07833708
0.50006839 0.50014763 0.07821266
0.25018074 0.75001903 0.07822491
0.24989366 0.49983909 0.07839649
0.00032949 0.74954296 0.07829310
0.75028641 0.24986784 0.07821931
0.75014614 0.00011901 0.07822426
0.49965602 0.25021205 0.07827302
0.00002661 0.00013364 0.07820272
0.33271982 0.33314931 0.15613072
0.08429377 0.58205245 0.15635208
0.08452288 0.33350009 0.15658032
0.83372229 0.58293169 0.15573379
0.58417067 0.08300233 0.15551539
0.58410205 0.83286887 0.15564818
0.33401297 0.08247537 0.15564463
0.83413485 0.83292606 0.15549325
0.58399302 0.58253822 0.15577096
0.58455663 0.33221469 0.15532789
0.33389405 0.58321450 0.15555644
0.83425186 0.33259294 0.15550518
0.33370907 0.83283716 0.15570278
0.08355008 0.08308725 0.15548022
0.08336853 0.83320260 0.15542784
0.83394641 0.08280643 0.15586989
0.42002412 0.41523289 0.23350811
0.41975145 0.16308458 0.23446487
0.16808114 0.41463204 0.23665151
0.66829088 0.16509238 0.23516127
0.16783456 0.66735213 0.23445491
0.91767011 0.91563042 0.23491913
0.91600101 0.66699196 0.23469329
0.66803010 0.91524644 0.23481249
0.16805229 0.16322202 0.23453285
0.91575062 0.41565474 0.23466912
0.91764660 0.16532577 0.23490073
0.66808873 0.41538300 0.23498068
0.41813390 0.91470587 0.23485225
0.41803528 0.66561095 0.23531578
0.16780028 0.91529423 0.23479466
0.66732296 0.66561434 0.23494114
0.47481799 0.35162110 0.33113165
0.39588887 0.51072349 0.31743545
0.25089220 0.43074571 0.32317933
0.08577883 0.50955246 0.32097284
0.38758331 0.43953572 0.33500583
0.16903580 0.42070620 0.31387058
0.52990169 0.46812731 0.40405442
0.28209052 0.59851845 0.43071427
0.40097548 0.46895255 0.41470191
position of ions in cartesian coordinates (Angst):
11.08787247 6.40202329 29.04005228
9.70227961 8.80185526 29.03996338
8.31676352 6.40197422 29.04035500
6.93053055 8.80217653 29.03856567
12.47332659 4.00096567 29.03987942
11.08675287 1.60029432 29.03809298
9.70220106 4.00119131 29.03855317
2.77236222 1.60070383 29.03978616
15.24572023 8.80341926 29.03876642
13.85973744 6.40272007 29.04015425
12.47413987 8.80228829 29.03857060
5.54487798 6.40250499 29.04057464
8.31759981 1.60039168 29.03830884
6.93138474 4.00117402 29.04041834
5.54547147 1.60048251 29.04006419
4.15883937 4.00141301 29.03864498
12.47367472 7.20014923 2.27291152
11.08903383 4.80182767 2.27245336
9.70243444 7.20116949 2.27580834
2.77579012 4.79862911 2.27954448
5.54364058 0.00021642 2.27251292
4.15758267 2.40377504 2.27827750
2.77409033 0.00059347 2.27188946
1.39222588 2.40341825 2.27588097
8.31675160 4.80218599 2.27226627
6.93142183 7.20133550 2.27262216
5.54137902 4.79922354 2.27760697
4.15870694 7.19676449 2.27460324
9.70348027 2.39911532 2.27245946
8.31745496 0.00114268 2.27260327
6.92667431 2.40242027 2.27401987
0.00103585 0.00128315 2.27197749
5.53562791 3.19874544 4.53597369
4.16113525 5.58859816 4.54240473
2.78583779 3.20211347 4.54903566
12.47484832 5.59704021 4.52444192
6.93676106 0.79694995 4.51809687
11.09284794 7.99682130 4.52195474
4.16036648 0.79189032 4.52185161
13.86525362 7.99737042 4.51745365
9.70394370 5.59326230 4.52552180
8.32253642 3.18977165 4.51264955
6.93487035 5.59975562 4.51928947
11.09297927 3.19340343 4.51780025
8.31659023 7.99651684 4.52354100
1.38690140 0.79776531 4.51707510
5.54311550 8.00002563 4.51555333
9.70491375 0.79506900 4.52839595
6.95858817 3.98687397 6.78397335
5.55779356 1.56586264 6.81176954
4.16199077 3.98110489 6.87529670
8.32445550 1.58514060 6.83200163
5.56019814 6.40760619 6.81148017
15.24986818 8.79145939 6.82496688
13.85304816 6.40414801 6.81840569
12.48000578 8.78777259 6.82186873
2.76799204 1.56718227 6.81374452
12.45699680 3.99092438 6.81770349
11.09033122 1.58738150 6.82443232
9.70968782 3.98831526 6.82675506
9.70643498 8.78258229 6.82302386
8.32449636 6.39088819 6.83649052
6.93427271 8.78823145 6.82135073
11.08834272 6.39092074 6.82560633
7.21345355 3.37610302 9.62017246
7.22035043 4.90373051 9.22226485
5.16943403 4.13582089 9.38913840
3.77569989 4.89248682 9.32503455
6.73364168 4.22021850 9.73272673
4.20624679 4.03942616 9.11869678
8.47000737 4.49474171 11.73875468
6.44536648 5.74669707 12.51328757
7.04519005 4.50266528 12.04808992
--------------------------------------------------------------------------------------------------------
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 4766 (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) : 0.4217825E+04 (-0.2538326E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.238764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211120
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400135.64578092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91521393
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00159092
eigenvalues EBANDS = 2458.25633324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.82546029 eV
energy without entropy = 4217.82386937 energy(sigma->0) = 4217.82492999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323331E+04 (-0.3928461E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.238764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211120
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400135.64578092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91521393
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00332373
eigenvalues EBANDS = -1865.06970874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.50549634 eV
energy without entropy = -105.50217261 energy(sigma->0) = -105.50438843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3214299E+03 (-0.3007677E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.238764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211120
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400135.64578092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91521393
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01429222
eigenvalues EBANDS = -2186.51722688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93539852 eV
energy without entropy = -426.94969075 energy(sigma->0) = -426.94016260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8543276E+01 (-0.8442239E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.238764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211120
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400135.64578092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91521393
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01526661
eigenvalues EBANDS = -2195.06147687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47867413 eV
energy without entropy = -435.49394074 energy(sigma->0) = -435.48376300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2834476E+00 (-0.2828212E+00)
number of electron 674.0000014 magnetization 69.8828066
augmentation part 188.3687027 magnetization 53.6021367
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.238764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10005E+02 rms(broyden)= 0.10004E+02
rms(prec ) = 0.10079E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211120
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400135.64578092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91521393
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01527121
eigenvalues EBANDS = -2195.34492904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76212170 eV
energy without entropy = -435.77739291 energy(sigma->0) = -435.76721210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4757461E+02 (-0.1079646E+02)
number of electron 674.0000015 magnetization 67.1476667
augmentation part 199.6244880 magnetization 50.7271930
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.833198 electrons x Angstroem
Tr[quadrupol] -14385.474016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020310 eV
added-field ion interaction 10.128618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72876E+01 rms(broyden)= 0.72868E+01
rms(prec ) = 0.77990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76049069
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399278.71902769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06544034
PAW double counting = 52113.83926177 -50405.98062635
entropy T*S EENTRO = 0.00959950
eigenvalues EBANDS = -2929.95672158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.18751510 eV
energy without entropy = -388.19711460 energy(sigma->0) = -388.19071493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.4052726E+03 (-0.4299274E+02)
number of electron 674.0000013 magnetization 65.6254256
augmentation part 181.5938467 magnetization 45.5823407
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.641308 electrons x Angstroem
Tr[quadrupol] -14398.320912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.290375 eV
added-field ion interaction -338.332038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14572E+02 rms(broyden)= 0.14572E+02
rms(prec ) = 0.19653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
1.0543 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.02977008
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400220.53028346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26158763
PAW double counting = 56000.84459001 -54325.32753855
entropy T*S EENTRO = -0.00461669
eigenvalues EBANDS = -2002.52765441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -793.46007718 eV
energy without entropy = -793.45546049 energy(sigma->0) = -793.45853828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) : 0.2952893E+03 (-0.1194501E+02)
number of electron 674.0000015 magnetization 62.7375916
augmentation part 196.0254480 magnetization 50.4511440
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.417188 electrons x Angstroem
Tr[quadrupol] -14405.511943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.170934 eV
added-field ion interaction 108.716194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90675E+01 rms(broyden)= 0.90672E+01
rms(prec ) = 0.10316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
1.4065 0.3452 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.19744161
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399913.80237414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93893892
PAW double counting = 57918.95613663 -56267.74902721
entropy T*S EENTRO = 0.00295235
eigenvalues EBANDS = -2437.50889775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.17076136 eV
energy without entropy = -498.17371372 energy(sigma->0) = -498.17174548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.9535045E+02 (-0.6902581E+01)
number of electron 674.0000015 magnetization 60.2867871
augmentation part 200.9781119 magnetization 48.1874559
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.001286 electrons x Angstroem
Tr[quadrupol] -14381.574416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.042477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52169E+01 rms(broyden)= 0.52166E+01
rms(prec ) = 0.66997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
1.7615 0.5757 0.3961 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69465886
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399267.14109888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94936310
PAW double counting = 60766.11229786 -59145.94404335
entropy T*S EENTRO = 0.00077081
eigenvalues EBANDS = -2854.28632749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82031085 eV
energy without entropy = -402.82108167 energy(sigma->0) = -402.82056779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.6088629E+01 (-0.4430647E+01)
number of electron 674.0000015 magnetization 58.7546829
augmentation part 200.3002902 magnetization 43.5153992
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.044074 electrons x Angstroem
Tr[quadrupol] -14401.138223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.122237 eV
added-field ion interaction -67.539801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48094E+01 rms(broyden)= 0.48091E+01
rms(prec ) = 0.66490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
1.9192 0.6249 0.1251 0.3632 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.99014475
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399749.22679438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29139325
PAW double counting = 61455.47852435 -59830.26659363
entropy T*S EENTRO = -0.02625704
eigenvalues EBANDS = -2305.76616731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.73168180 eV
energy without entropy = -396.70542475 energy(sigma->0) = -396.72292945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.1615073E+02 (-0.2120532E+01)
number of electron 674.0000015 magnetization 57.0955843
augmentation part 199.8476144 magnetization 41.1586792
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.698685 electrons x Angstroem
Tr[quadrupol] -14413.551545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014281 eV
added-field ion interaction -29.339660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39915E+01 rms(broyden)= 0.39913E+01
rms(prec ) = 0.50275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.1749 0.6882 0.3992 0.3992 0.1268 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.29824114
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -400002.63903274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.43968810
PAW double counting = 61946.89026958 -60323.09966148
entropy T*S EENTRO = -0.00656017
eigenvalues EBANDS = -2075.25796221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58094956 eV
energy without entropy = -380.57438939 energy(sigma->0) = -380.57876284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.6152447E+01 (-0.7533245E+00)
number of electron 674.0000015 magnetization 56.0603881
augmentation part 200.7267697 magnetization 40.1162248
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.315028 electrons x Angstroem
Tr[quadrupol] -14403.950047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002903 eV
added-field ion interaction 13.228859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24690E+01 rms(broyden)= 0.24681E+01
rms(prec ) = 0.30554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
2.0898 0.6228 0.6228 0.3787 0.3787 0.1261 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.87813830
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399778.70739476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20108853
PAW double counting = 62631.77050141 -61016.47675264
entropy T*S EENTRO = -0.00811884
eigenvalues EBANDS = -2323.88003285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42850262 eV
energy without entropy = -374.42038378 energy(sigma->0) = -374.42579634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) :-0.3361441E+00 (-0.2905919E+00)
number of electron 674.0000015 magnetization 55.3923831
augmentation part 200.9524215 magnetization 39.2941405
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.571718 electrons x Angstroem
Tr[quadrupol] -14399.295432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009563 eV
added-field ion interaction 20.596359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20569E+01 rms(broyden)= 0.20569E+01
rms(prec ) = 0.25670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
2.0838 0.5897 0.5897 0.3977 0.3977 0.1263 0.3721 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.23897932
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399674.36881796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53631908
PAW double counting = 62359.61839360 -60742.02873103
entropy T*S EENTRO = -0.00356283
eigenvalues EBANDS = -2437.55129512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.76464671 eV
energy without entropy = -374.76108389 energy(sigma->0) = -374.76345910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) : 0.4079889E-01 (-0.1141731E+00)
number of electron 674.0000015 magnetization 53.7928199
augmentation part 200.9722067 magnetization 37.8148233
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.635326 electrons x Angstroem
Tr[quadrupol] -14396.536832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011809 eV
added-field ion interaction 26.679028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13425E+01 rms(broyden)= 0.13424E+01
rms(prec ) = 0.15358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.1120 0.8489 0.8489 0.5886 0.3888 0.3888 0.1263 0.2432 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.31940123
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399617.35523148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.78461834
PAW double counting = 62316.33653922 -60698.31637770
entropy T*S EENTRO = -0.00866441
eigenvalues EBANDS = -2499.27820125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.72384782 eV
energy without entropy = -374.71518341 energy(sigma->0) = -374.72095969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.4797100E+01 (-0.1338723E+00)
number of electron 674.0000015 magnetization 51.4479530
augmentation part 201.1089867 magnetization 35.6048453
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.743037 electrons x Angstroem
Tr[quadrupol] -14391.617401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016152 eV
added-field ion interaction 46.720753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13390E+01 rms(broyden)= 0.13389E+01
rms(prec ) = 0.15409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.0410 0.9952 0.9952 0.5010 0.5010 0.3778 0.3778 0.1263 0.2225 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.35678359
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399518.41999414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.11132188
PAW double counting = 62361.05898423 -60743.61229916
entropy T*S EENTRO = -0.00502972
eigenvalues EBANDS = -2618.80478252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52094762 eV
energy without entropy = -379.51591790 energy(sigma->0) = -379.51927105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.5765184E+01 (-0.1409528E+00)
number of electron 674.0000015 magnetization 49.4113399
augmentation part 200.8584040 magnetization 34.4622767
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.841492 electrons x Angstroem
Tr[quadrupol] -14390.697672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020716 eV
added-field ion interaction 62.954282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15442E+01 rms(broyden)= 0.15441E+01
rms(prec ) = 0.19187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.5830 1.5830 0.8536 0.7081 0.7081 0.3669 0.3669 0.1263 0.3134 0.2449
0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.58574804
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399509.64064881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12906980
PAW double counting = 62320.87986926 -60701.85240809
entropy T*S EENTRO = -0.02527251
eigenvalues EBANDS = -2648.15655781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.28613192 eV
energy without entropy = -385.26085940 energy(sigma->0) = -385.27770775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.2382662E+01 (-0.1138780E+00)
number of electron 674.0000015 magnetization 47.4223534
augmentation part 200.4733605 magnetization 32.1725323
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.824292 electrons x Angstroem
Tr[quadrupol] -14392.829625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019878 eV
added-field ion interaction 69.045625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97433E+00 rms(broyden)= 0.97431E+00
rms(prec ) = 0.11568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
1.8299 1.8299 0.8149 0.7013 0.7013 0.5499 0.3614 0.3614 0.1263 0.2460
0.2265 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.67792957
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399565.11076096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33575165
PAW double counting = 62210.93543880 -60589.42139156
entropy T*S EENTRO = -0.00832067
eigenvalues EBANDS = -2601.87150921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.66879416 eV
energy without entropy = -387.66047349 energy(sigma->0) = -387.66602060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.3319905E+01 (-0.6825536E-01)
number of electron 674.0000015 magnetization 44.3590380
augmentation part 200.3370562 magnetization 29.7296292
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.871999 electrons x Angstroem
Tr[quadrupol] -14393.830546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022245 eV
added-field ion interaction 73.041742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66387E+00 rms(broyden)= 0.66384E+00
rms(prec ) = 0.71166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.9618 1.9618 0.9751 0.6715 0.6715 0.6621 0.3775 0.3775 0.3434 0.1263
0.2490 0.2268 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.67167879
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399587.16314658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.70744731
PAW double counting = 62188.33125440 -60566.25570539
entropy T*S EENTRO = -0.01031215
eigenvalues EBANDS = -2585.06398368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.98869908 eV
energy without entropy = -390.97838693 energy(sigma->0) = -390.98526170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.3823410E+01 (-0.8710917E-01)
number of electron 674.0000015 magnetization 40.4640180
augmentation part 200.4182032 magnetization 26.8256518
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.984930 electrons x Angstroem
Tr[quadrupol] -14392.922464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028380 eV
added-field ion interaction 79.562549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60925E+00 rms(broyden)= 0.60924E+00
rms(prec ) = 0.64926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.1470 2.1470 0.9652 0.9652 0.7295 0.7295 0.5301 0.3732 0.3732 0.1263
0.3292 0.2431 0.2310 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.18635077
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399560.56931235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02206300
PAW double counting = 62207.78509812 -60586.56657512
entropy T*S EENTRO = -0.01379170
eigenvalues EBANDS = -2618.45001008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.81210913 eV
energy without entropy = -394.79831744 energy(sigma->0) = -394.80751190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.3669413E+01 (-0.1327960E+00)
number of electron 674.0000015 magnetization 36.9546543
augmentation part 200.5184949 magnetization 24.7649807
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.053960 electrons x Angstroem
Tr[quadrupol] -14391.789343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032498 eV
added-field ion interaction 78.849545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67598E+00 rms(broyden)= 0.67597E+00
rms(prec ) = 0.73775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.6018 2.1218 1.1479 1.1479 0.7124 0.7124 0.3719 0.3719 0.4804 0.4149
0.1263 0.3231 0.2415 0.2268 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.46922937
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399533.58464899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65353904
PAW double counting = 62166.42150692 -60545.62944496
entropy T*S EENTRO = -0.01477640
eigenvalues EBANDS = -2645.59099517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.48152196 eV
energy without entropy = -398.46674556 energy(sigma->0) = -398.47659649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.2856546E+01 (-0.1058319E+00)
number of electron 674.0000015 magnetization 33.8040796
augmentation part 200.4699332 magnetization 22.8537322
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.047166 electrons x Angstroem
Tr[quadrupol] -14391.398335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032080 eV
added-field ion interaction 68.968178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65851E+00 rms(broyden)= 0.65850E+00
rms(prec ) = 0.72290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
3.3083 2.0968 1.2753 1.2753 0.6892 0.6892 0.5497 0.5497 0.3696 0.3696
0.1263 0.3514 0.1919 0.2353 0.2304 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.58828047
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.02488771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.79979902
PAW double counting = 62102.73763672 -60481.79758391
entropy T*S EENTRO = -0.01310290
eigenvalues EBANDS = -2638.42227817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.33806827 eV
energy without entropy = -401.32496536 energy(sigma->0) = -401.33370063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.2851664E+01 (-0.8183521E-01)
number of electron 674.0000015 magnetization 27.8902595
augmentation part 200.3512095 magnetization 17.9675481
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.967787 electrons x Angstroem
Tr[quadrupol] -14391.386549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027401 eV
added-field ion interaction 52.190070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64265E+00 rms(broyden)= 0.64264E+00
rms(prec ) = 0.73109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
4.8857 2.1562 1.3876 1.3876 0.6934 0.6934 0.6525 0.6525 0.3712 0.3712
0.4223 0.1263 0.3019 0.2456 0.2283 0.1912 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.81485107
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399542.99974540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.75243770
PAW double counting = 62037.64698370 -60416.38748843
entropy T*S EENTRO = -0.01595966
eigenvalues EBANDS = -2611.79487923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18973202 eV
energy without entropy = -404.17377237 energy(sigma->0) = -404.18441214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12871
total energy-change (2. order) :-0.4779095E+01 (-0.2139572E+00)
number of electron 674.0000015 magnetization 24.5870483
augmentation part 200.1186998 magnetization 17.3171037
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.704305 electrons x Angstroem
Tr[quadrupol] -14393.088040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014512 eV
added-field ion interaction 33.778412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82291E+00 rms(broyden)= 0.82290E+00
rms(prec ) = 0.10135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
5.5401 2.2715 1.4315 1.4315 0.7005 0.7005 0.6619 0.6619 0.4578 0.3704
0.3704 0.1263 0.2823 0.2823 0.2295 0.2295 0.1910 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.41608227
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399580.31325235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29961002
PAW double counting = 61912.33701037 -60290.47190682
entropy T*S EENTRO = -0.02832356
eigenvalues EBANDS = -2558.00211550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96882735 eV
energy without entropy = -408.94050379 energy(sigma->0) = -408.95938616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) :-0.1118404E+01 (-0.5747541E-01)
number of electron 674.0000015 magnetization 23.7102861
augmentation part 200.0190645 magnetization 17.9109574
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.582567 electrons x Angstroem
Tr[quadrupol] -14395.963329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009929 eV
added-field ion interaction 48.797859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73012E+00 rms(broyden)= 0.73011E+00
rms(prec ) = 0.88367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
5.5531 2.2736 1.4324 1.4324 0.7005 0.7005 0.6616 0.6616 0.4563 0.3704
0.3704 0.1263 0.2867 0.2735 0.2278 0.2278 0.1910 0.1822 0.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.44011288
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399612.41791427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44628174
PAW double counting = 61828.91673654 -60206.66221371
entropy T*S EENTRO = -0.02053315
eigenvalues EBANDS = -2541.58377008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08723184 eV
energy without entropy = -410.06669869 energy(sigma->0) = -410.08038746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.4250067E+00 (-0.5651916E-02)
number of electron 674.0000015 magnetization 23.2775973
augmentation part 200.0028414 magnetization 17.8621189
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.571670 electrons x Angstroem
Tr[quadrupol] -14397.039949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009561 eV
added-field ion interaction 58.119067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68189E+00 rms(broyden)= 0.68189E+00
rms(prec ) = 0.81145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
5.5573 2.2734 1.4326 1.4326 0.7002 0.7002 0.6614 0.6614 0.4549 0.3705
0.3705 0.1263 0.2886 0.2716 0.2283 0.2283 0.1911 0.1837 0.0983 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.76168830
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399621.27455522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03671291
PAW double counting = 61809.79922728 -60187.47826885
entropy T*S EENTRO = -0.02037401
eigenvalues EBANDS = -2542.13073722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51223859 eV
energy without entropy = -410.49186458 energy(sigma->0) = -410.50544725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.3099731E+00 (-0.2027822E-02)
number of electron 674.0000015 magnetization 22.6521473
augmentation part 199.9958653 magnetization 17.4513714
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.567167 electrons x Angstroem
Tr[quadrupol] -14397.418760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009411 eV
added-field ion interaction 62.737858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67723E+00 rms(broyden)= 0.67723E+00
rms(prec ) = 0.80242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
5.5588 2.2733 1.4326 1.4326 0.7002 0.7002 0.6614 0.6614 0.4549 0.3705
0.3705 0.1263 0.2883 0.2725 0.2285 0.2285 0.1910 0.1836 0.1349 0.1349
0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.38062937
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399625.00489635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73930052
PAW double counting = 61803.62668333 -60181.30743980
entropy T*S EENTRO = -0.01962520
eigenvalues EBANDS = -2543.03093178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82221169 eV
energy without entropy = -410.80258649 energy(sigma->0) = -410.81566995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.2515972E+00 (-0.1332859E-02)
number of electron 674.0000015 magnetization 21.8524628
augmentation part 199.9896367 magnetization 16.9479733
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.537958 electrons x Angstroem
Tr[quadrupol] -14397.691540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008467 eV
added-field ion interaction 61.111964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69887E+00 rms(broyden)= 0.69887E+00
rms(prec ) = 0.83621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
5.6108 2.2760 1.4345 1.4345 0.6998 0.6998 0.5496 0.5496 0.6616 0.6616
0.4608 0.3704 0.3704 0.1263 0.2793 0.2793 0.2185 0.2185 0.2269 0.2175
0.1909 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.75568018
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399628.80416420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52771143
PAW double counting = 61796.13239357 -60173.82877067
entropy T*S EENTRO = -0.01706970
eigenvalues EBANDS = -2537.63365775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07380892 eV
energy without entropy = -411.05673922 energy(sigma->0) = -411.06811902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.1133283E+00 (-0.1285188E-02)
number of electron 674.0000015 magnetization 21.2205968
augmentation part 199.9853550 magnetization 16.6738000
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.498702 electrons x Angstroem
Tr[quadrupol] -14397.914626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007276 eV
added-field ion interaction 56.652529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71646E+00 rms(broyden)= 0.71646E+00
rms(prec ) = 0.86458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
5.7175 2.2743 1.4367 1.4367 1.2508 1.2508 0.7060 0.7060 0.6579 0.6579
0.4317 0.4318 0.4318 0.3704 0.3704 0.1263 0.3029 0.2549 0.2395 0.2285
0.1918 0.1890 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.29743576
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399633.17244236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44139044
PAW double counting = 61786.16940337 -60163.86948862
entropy T*S EENTRO = -0.01491240
eigenvalues EBANDS = -2528.83259160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18713718 eV
energy without entropy = -411.17222478 energy(sigma->0) = -411.18216638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.1534686E+00 (-0.1100760E-02)
number of electron 674.0000015 magnetization 19.8439336
augmentation part 199.9793595 magnetization 15.5335415
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.349373 electrons x Angstroem
Tr[quadrupol] -14397.021942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003571 eV
added-field ion interaction 20.925521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78351E+00 rms(broyden)= 0.78351E+00
rms(prec ) = 0.97718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
6.2034 2.2572 2.0153 2.0153 1.4318 1.4318 0.7180 0.7180 0.6645 0.6645
0.6363 0.6363 0.3706 0.3706 0.4202 0.1263 0.3103 0.3103 0.2281 0.2427
0.2427 0.1920 0.1892 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.57413229
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399638.22185448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39669151
PAW double counting = 61780.51543375 -60158.20662529
entropy T*S EENTRO = -0.01166685
eigenvalues EBANDS = -2488.18078495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34060580 eV
energy without entropy = -411.32893895 energy(sigma->0) = -411.33671685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14719
total energy-change (2. order) : 0.8630015E-01 (-0.7576597E-02)
number of electron 674.0000015 magnetization 18.3314081
augmentation part 199.9220341 magnetization 14.8434015
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.317005 electrons x Angstroem
Tr[quadrupol] -14398.554102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002940 eV
added-field ion interaction 10.474406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57358E+00 rms(broyden)= 0.57356E+00
rms(prec ) = 0.59491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
6.3169 2.4379 2.4379 2.2529 1.4284 1.4284 0.7180 0.7180 0.6836 0.6836
0.6470 0.6470 0.3705 0.3705 0.4251 0.1263 0.3169 0.3169 0.2436 0.2436
0.2283 0.1920 0.1893 0.1666 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.12364847
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399668.71134006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22944046
PAW double counting = 61776.05804801 -60153.68301920
entropy T*S EENTRO = -0.00752966
eigenvalues EBANDS = -2447.05762188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25430565 eV
energy without entropy = -411.24677599 energy(sigma->0) = -411.25179576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14340
total energy-change (2. order) :-0.1302064E+01 (-0.5664913E-02)
number of electron 674.0000015 magnetization 15.8925313
augmentation part 199.9034173 magnetization 12.9397660
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.314981 electrons x Angstroem
Tr[quadrupol] -14399.871767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002903 eV
added-field ion interaction 6.648373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54221E+00 rms(broyden)= 0.54220E+00
rms(prec ) = 0.57892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
6.5651 2.6931 2.6931 2.2349 1.4270 1.4270 0.7172 0.7172 0.6871 0.6871
0.6442 0.6442 0.3704 0.3704 0.4209 0.1263 0.3148 0.3148 0.2433 0.2433
0.2283 0.1920 0.1893 0.1668 0.1699 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29765328
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399689.71794708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94100868
PAW double counting = 61766.48968540 -60144.06836919
entropy T*S EENTRO = 0.00230072
eigenvalues EBANDS = -2422.29477012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55637009 eV
energy without entropy = -412.55867081 energy(sigma->0) = -412.55713700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14431
total energy-change (2. order) :-0.3617912E+00 (-0.7343909E-02)
number of electron 674.0000015 magnetization 9.8465094
augmentation part 199.9025134 magnetization 7.3789731
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.271687 electrons x Angstroem
Tr[quadrupol] -14401.520536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002159 eV
added-field ion interaction 4.923949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55613E+00 rms(broyden)= 0.55613E+00
rms(prec ) = 0.67142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
10.1119 2.1116 2.1116 2.0805 1.5009 1.5009 0.7194 0.7194 0.7868 0.7206
0.7206 0.6009 0.6009 0.3707 0.3707 0.4561 0.4326 0.1263 0.3122 0.3122
0.2436 0.2436 0.2280 0.1920 0.1892 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57397160
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399710.67250671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69173086
PAW double counting = 61750.71284387 -60128.29794113
entropy T*S EENTRO = 0.01254310
eigenvalues EBANDS = -2399.73287114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91816134 eV
energy without entropy = -412.93070444 energy(sigma->0) = -412.92234237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17055
total energy-change (2. order) :-0.1735210E+01 (-0.5314236E-01)
number of electron 674.0000015 magnetization 9.6494404
augmentation part 199.9236102 magnetization 8.1433875
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.178204 electrons x Angstroem
Tr[quadrupol] -14404.328501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction -10.673433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44840E+00 rms(broyden)= 0.44836E+00
rms(prec ) = 0.54651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
11.8040 2.1964 2.1964 2.1191 1.6192 1.6192 0.8572 0.8572 0.6994 0.6994
0.6827 0.5947 0.5947 0.5279 0.5279 0.3706 0.3706 0.3697 0.1263 0.3080
0.3080 0.2432 0.2432 0.2281 0.1920 0.1892 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.97782011
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399743.07023767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04267079
PAW double counting = 61735.70053335 -60113.86810091
entropy T*S EENTRO = 0.01280342
eigenvalues EBANDS = -2351.24292852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65337121 eV
energy without entropy = -414.66617463 energy(sigma->0) = -414.65763901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15849
total energy-change (2. order) :-0.1239612E+01 (-0.1701013E-01)
number of electron 674.0000015 magnetization 6.4270057
augmentation part 199.8923938 magnetization 4.9445469
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.351745 electrons x Angstroem
Tr[quadrupol] -14404.800817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003620 eV
added-field ion interaction -13.721243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56321E+00 rms(broyden)= 0.56320E+00
rms(prec ) = 0.74928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
14.0627 2.5346 2.5346 2.1195 1.6349 1.6349 1.0290 1.0290 0.7062 0.7062
0.6431 0.6431 0.5278 0.5278 0.4647 0.4647 0.3705 0.3705 0.3735 0.1263
0.3010 0.3010 0.2429 0.2429 0.2280 0.1920 0.1892 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.92731958
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399750.48124219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09069122
PAW double counting = 61742.43559477 -60120.55611130
entropy T*S EENTRO = 0.01778208
eigenvalues EBANDS = -2341.12108584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89298347 eV
energy without entropy = -415.91076554 energy(sigma->0) = -415.89891082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15625
total energy-change (2. order) : 0.5366252E+00 (-0.1261437E-01)
number of electron 674.0000015 magnetization 3.6623494
augmentation part 199.9076312 magnetization 2.6306916
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.447121 electrons x Angstroem
Tr[quadrupol] -14407.077363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005849 eV
added-field ion interaction -30.782203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29863E+00 rms(broyden)= 0.29862E+00
rms(prec ) = 0.35170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
17.7469 2.5230 2.5230 1.9432 1.7150 1.7150 1.1723 1.1723 0.7081 0.7081
0.6816 0.6816 0.5443 0.5443 0.5154 0.5154 0.3706 0.3706 0.3801 0.1263
0.3092 0.3092 0.2550 0.2426 0.2426 0.2280 0.1920 0.1892 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.86413080
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399778.08888371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33722474
PAW double counting = 61738.48316121 -60116.64365552
entropy T*S EENTRO = 0.00758938
eigenvalues EBANDS = -2296.10999343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35635830 eV
energy without entropy = -415.36394768 energy(sigma->0) = -415.35888809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15034
total energy-change (2. order) :-0.7553015E+00 (-0.7319318E-02)
number of electron 674.0000015 magnetization 2.1488204
augmentation part 199.9580777 magnetization 1.6721089
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.504054 electrons x Angstroem
Tr[quadrupol] -14408.659152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007433 eV
added-field ion interaction -39.213533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26104E+00 rms(broyden)= 0.26102E+00
rms(prec ) = 0.29094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
19.9556 2.3567 2.3567 1.8974 1.8974 1.7028 1.2610 1.2610 0.7090 0.7090
0.7029 0.7029 0.5449 0.5449 0.5665 0.4839 0.3705 0.3705 0.3913 0.3541
0.1263 0.2993 0.2914 0.2429 0.2429 0.2280 0.1670 0.1670 0.1920 0.1888
0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.43121682
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399791.14512822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38790160
PAW double counting = 61753.35488898 -60131.87389476
entropy T*S EENTRO = 0.00521812
eigenvalues EBANDS = -2274.06593053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11165976 eV
energy without entropy = -416.11687789 energy(sigma->0) = -416.11339914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13212
total energy-change (2. order) :-0.2423149E+00 (-0.2914625E-02)
number of electron 674.0000015 magnetization 1.5562689
augmentation part 199.9969637 magnetization 1.4099472
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.521987 electrons x Angstroem
Tr[quadrupol] -14409.274590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007971 eV
added-field ion interaction -42.166073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22979E+00 rms(broyden)= 0.22978E+00
rms(prec ) = 0.29261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
20.8891 2.2848 2.2848 2.0335 2.0335 1.6310 1.2913 1.2913 0.7107 0.7107
0.7197 0.7197 0.5385 0.5385 0.6039 0.4817 0.4817 0.3705 0.3705 0.3877
0.1263 0.3078 0.3078 0.2876 0.2429 0.2429 0.2280 0.1920 0.1892 0.1670
0.1670 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.47813775
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399792.54780364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02565734
PAW double counting = 61769.24685852 -60148.07732490
entropy T*S EENTRO = 0.00423630
eigenvalues EBANDS = -2269.27780425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35397465 eV
energy without entropy = -416.35821096 energy(sigma->0) = -416.35538676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.6093972E-01 (-0.8545566E-03)
number of electron 674.0000015 magnetization 0.8969798
augmentation part 200.0155408 magnetization 0.8826382
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.518446 electrons x Angstroem
Tr[quadrupol] -14409.239043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007863 eV
added-field ion interaction -41.879998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23334E+00 rms(broyden)= 0.23334E+00
rms(prec ) = 0.30711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
21.4906 2.3040 2.3040 2.1251 2.1251 1.6147 1.3368 1.3368 0.7097 0.7097
0.8093 0.8093 0.5458 0.5458 0.5969 0.5969 0.5625 0.3706 0.3706 0.4299
0.3731 0.1263 0.3079 0.3079 0.2699 0.2429 0.2429 0.2280 0.1920 0.1892
0.1672 0.1672 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.76432116
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399786.26339697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90603488
PAW double counting = 61775.52945314 -60154.48052464
entropy T*S EENTRO = 0.00378819
eigenvalues EBANDS = -2275.66865835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41491438 eV
energy without entropy = -416.41870256 energy(sigma->0) = -416.41617710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.8999785E-01 (-0.1059143E-02)
number of electron 674.0000015 magnetization 0.6878506
augmentation part 200.0419201 magnetization 0.8132183
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.513284 electrons x Angstroem
Tr[quadrupol] -14408.811650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007708 eV
added-field ion interaction -39.931578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20857E+00 rms(broyden)= 0.20857E+00
rms(prec ) = 0.26932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
22.0546 2.2866 2.2866 2.2309 2.2309 1.5827 1.4755 1.4755 0.9060 0.9060
0.7086 0.7086 0.6487 0.6487 0.5461 0.5461 0.5557 0.4762 0.3705 0.3705
0.3843 0.1263 0.3311 0.3058 0.2902 0.2280 0.2432 0.2432 0.2474 0.1920
0.1892 0.1671 0.1671 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.71289683
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399769.82655950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72579192
PAW double counting = 61777.61446078 -60156.64039083
entropy T*S EENTRO = 0.00334082
eigenvalues EBANDS = -2293.88852047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50491223 eV
energy without entropy = -416.50825305 energy(sigma->0) = -416.50602584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.1734164E+00 (-0.8855138E-03)
number of electron 674.0000015 magnetization 0.9258991
augmentation part 200.0625986 magnetization 1.0772128
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.481421 electrons x Angstroem
Tr[quadrupol] -14408.107050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006780 eV
added-field ion interaction -37.452773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18097E+00 rms(broyden)= 0.18097E+00
rms(prec ) = 0.22944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
22.3967 2.2556 2.2556 2.3079 2.3079 1.5870 1.5870 1.5627 0.9322 0.9322
0.7092 0.7092 0.6859 0.6859 0.5464 0.5464 0.5698 0.4853 0.3705 0.3705
0.4018 0.3606 0.1263 0.3022 0.3022 0.2704 0.2431 0.2431 0.2280 0.1920
0.1892 0.1866 0.1669 0.1669 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.19262853
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399750.49100400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47648000
PAW double counting = 61781.53969093 -60160.61560290
entropy T*S EENTRO = 0.00385391
eigenvalues EBANDS = -2315.57844336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67832865 eV
energy without entropy = -416.68218256 energy(sigma->0) = -416.67961329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.2016976E+00 (-0.9822422E-03)
number of electron 674.0000015 magnetization 1.0694531
augmentation part 200.0808115 magnetization 1.1428502
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.416655 electrons x Angstroem
Tr[quadrupol] -14407.050176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005079 eV
added-field ion interaction -32.414216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13654E+00 rms(broyden)= 0.13654E+00
rms(prec ) = 0.17232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
22.7207 2.4584 2.4584 2.2308 2.2308 1.5578 1.5578 1.5004 0.9247 0.9247
0.7102 0.7102 0.7555 0.7555 0.5460 0.5460 0.5386 0.5143 0.5143 0.3705
0.3705 0.3932 0.1263 0.3409 0.3042 0.3042 0.2622 0.2429 0.2429 0.2280
0.1920 0.1892 0.1719 0.1673 0.1673 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.23288754
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399724.58981037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19574633
PAW double counting = 61788.84656221 -60167.96733181
entropy T*S EENTRO = 0.00285397
eigenvalues EBANDS = -2346.39500235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88002626 eV
energy without entropy = -416.88288023 energy(sigma->0) = -416.88097758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.1253302E+00 (-0.3968519E-03)
number of electron 674.0000015 magnetization 1.1516077
augmentation part 200.0961543 magnetization 1.1711333
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.370654 electrons x Angstroem
Tr[quadrupol] -14406.436230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004019 eV
added-field ion interaction -27.729630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11569E+00 rms(broyden)= 0.11569E+00
rms(prec ) = 0.14672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
22.9530 2.5858 2.5858 2.2433 2.2433 1.5522 1.4810 1.4810 1.0690 1.0690
0.8214 0.8214 0.7103 0.7103 0.5454 0.5454 0.5920 0.5920 0.4991 0.3705
0.3705 0.4204 0.3616 0.1263 0.3082 0.3082 0.2833 0.2562 0.2432 0.2432
0.2280 0.1920 0.1892 0.1702 0.1672 0.1672 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.91853352
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399707.83372796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01411435
PAW double counting = 61793.25013368 -60172.41660534
entropy T*S EENTRO = 0.00277026
eigenvalues EBANDS = -2367.73464321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00535648 eV
energy without entropy = -417.00812674 energy(sigma->0) = -417.00627990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.9035106E-01 (-0.4807553E-03)
number of electron 674.0000015 magnetization 1.2453079
augmentation part 200.1179056 magnetization 1.2137454
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.306883 electrons x Angstroem
Tr[quadrupol] -14405.565213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002755 eV
added-field ion interaction -22.043079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92826E-01 rms(broyden)= 0.92825E-01
rms(prec ) = 0.11838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
22.9339 2.6697 2.6697 2.2598 2.2598 1.7223 1.4205 1.4205 1.2065 1.2065
0.8671 0.8671 0.7098 0.7098 0.5456 0.5456 0.6269 0.6269 0.4949 0.4949
0.3705 0.3705 0.3842 0.3475 0.1263 0.3061 0.2877 0.2877 0.2280 0.2430
0.2430 0.2503 0.1920 0.1892 0.1701 0.1671 0.1671 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.60634775
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399684.79850979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84324962
PAW double counting = 61796.10134611 -60175.31652135
entropy T*S EENTRO = 0.00228760
eigenvalues EBANDS = -2396.32797571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09570754 eV
energy without entropy = -417.09799514 energy(sigma->0) = -417.09647008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.9538009E-01 (-0.5895963E-03)
number of electron 674.0000015 magnetization 1.2596841
augmentation part 200.1378971 magnetization 1.1713122
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.221604 electrons x Angstroem
Tr[quadrupol] -14404.535853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction -11.950504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74467E-01 rms(broyden)= 0.74465E-01
rms(prec ) = 0.95812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
22.8758 2.7966 2.7966 2.2738 2.2738 2.0763 1.5045 1.5045 1.1496 1.1496
0.9675 0.9675 0.7097 0.7097 0.6857 0.6857 0.5456 0.5456 0.5177 0.5177
0.3705 0.3705 0.4206 0.3702 0.1263 0.3458 0.3042 0.3042 0.2683 0.2280
0.2430 0.2430 0.2458 0.1920 0.1892 0.1700 0.1672 0.1672 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70024211
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399656.41945321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66420276
PAW double counting = 61799.37491681 -60178.62461556
entropy T*S EENTRO = 0.00223913
eigenvalues EBANDS = -2434.68268789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19108764 eV
energy without entropy = -417.19332677 energy(sigma->0) = -417.19183401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13219
total energy-change (2. order) :-0.1023084E+00 (-0.1447693E-02)
number of electron 674.0000015 magnetization 1.0606721
augmentation part 200.1660182 magnetization 0.9120237
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.073995 electrons x Angstroem
Tr[quadrupol] -14402.325623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -3.769570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58676E-01 rms(broyden)= 0.58672E-01
rms(prec ) = 0.76376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
22.9358 4.0834 2.2839 2.2839 2.3343 2.3343 1.6775 1.6775 1.1749 1.1749
1.0040 1.0040 0.7098 0.7098 0.7432 0.7432 0.5457 0.5457 0.5877 0.5877
0.5109 0.3705 0.3705 0.4029 0.3595 0.1263 0.3165 0.3019 0.3019 0.2658
0.2280 0.2429 0.2429 0.2439 0.1920 0.1892 0.1700 0.1671 0.1671 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88245219
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399606.75147934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44201718
PAW double counting = 61805.99161218 -60185.27864810
entropy T*S EENTRO = 0.00202308
eigenvalues EBANDS = -2492.37544141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29339600 eV
energy without entropy = -417.29541908 energy(sigma->0) = -417.29407036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13019
total energy-change (2. order) :-0.5365612E-01 (-0.1367609E-02)
number of electron 674.0000015 magnetization 0.9397859
augmentation part 200.1857447 magnetization 0.7807476
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046172 electrons x Angstroem
Tr[quadrupol] -14400.229637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.525612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40105E-01 rms(broyden)= 0.40099E-01
rms(prec ) = 0.44520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
22.9087 5.7389 2.4199 2.4199 2.2727 2.2727 1.5439 1.5439 1.2298 1.2298
1.2597 0.7099 0.7099 0.8515 0.8515 0.7269 0.7269 0.5457 0.5457 0.5718
0.5099 0.3705 0.3705 0.4231 0.3743 0.3531 0.1263 0.3025 0.3025 0.2997
0.2627 0.2280 0.2429 0.2429 0.2430 0.1920 0.1892 0.1700 0.1672 0.1672
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17773222
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399561.68820271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29697903
PAW double counting = 61812.19302063 -60191.50489978
entropy T*S EENTRO = 0.00198792
eigenvalues EBANDS = -2542.61773765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34705213 eV
energy without entropy = -417.34904004 energy(sigma->0) = -417.34771476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) :-0.6207405E-01 (-0.9046814E-03)
number of electron 674.0000015 magnetization 0.8558383
augmentation part 200.1991494 magnetization 0.6818836
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.115744 electrons x Angstroem
Tr[quadrupol] -14398.502310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction 3.133705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63141E-01 rms(broyden)= 0.63137E-01
rms(prec ) = 0.79939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
22.8571 6.6835 2.5060 2.5060 2.2768 2.2768 1.9170 1.3439 1.3439 1.1051
1.1051 0.9820 0.9820 0.7099 0.7099 0.7019 0.7019 0.5458 0.5458 0.5855
0.5855 0.4952 0.3705 0.3705 0.4112 0.3596 0.1263 0.3287 0.3004 0.3004
0.2909 0.2604 0.2280 0.2430 0.2430 0.2424 0.1920 0.1892 0.1700 0.1672
0.1672 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78549595
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399527.49056973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17932061
PAW double counting = 61819.90867099 -60199.26606273
entropy T*S EENTRO = 0.00185282
eigenvalues EBANDS = -2578.32190231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40912617 eV
energy without entropy = -417.41097899 energy(sigma->0) = -417.40974378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.2081526E-01 (-0.2196042E-03)
number of electron 674.0000015 magnetization 0.6585189
augmentation part 200.2034157 magnetization 0.4908908
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.143954 electrons x Angstroem
Tr[quadrupol] -14397.961427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 9.910548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79639E-01 rms(broyden)= 0.79638E-01
rms(prec ) = 0.10495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
22.9164 7.7735 2.5097 2.5097 2.2909 2.2909 2.2090 1.4627 1.4627 1.0846
1.0846 0.9816 0.9816 0.7099 0.7099 0.7463 0.7463 0.5458 0.5458 0.6263
0.6263 0.3705 0.3705 0.4783 0.4456 0.3716 0.3716 0.1263 0.3160 0.3027
0.3027 0.2737 0.2576 0.2280 0.2430 0.2430 0.2423 0.1920 0.1892 0.1700
0.1672 0.1672 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56212434
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399514.19727186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14405821
PAW double counting = 61825.92033554 -60205.31971598
entropy T*S EENTRO = 0.00164463
eigenvalues EBANDS = -2598.33518454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42994143 eV
energy without entropy = -417.43158606 energy(sigma->0) = -417.43048964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.1492994E+00 (-0.2503933E-03)
number of electron 674.0000015 magnetization 0.1872436
augmentation part 200.2068437 magnetization 0.0549134
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.191480 electrons x Angstroem
Tr[quadrupol] -14397.014674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction 9.183389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81013E-01 rms(broyden)= 0.81013E-01
rms(prec ) = 0.10593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
23.4523 9.0747 2.2991 2.2991 2.5686 2.4380 2.4380 1.6357 1.6357 1.0960
1.0960 1.0222 1.0222 0.7098 0.7098 0.7774 0.7774 0.7041 0.7041 0.5457
0.5457 0.5388 0.5388 0.3705 0.3705 0.4155 0.3682 0.1263 0.3511 0.3045
0.3045 0.3022 0.2687 0.2280 0.2430 0.2430 0.2504 0.2422 0.1920 0.1892
0.1700 0.1672 0.1672 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.83449855
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399498.64309428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97703592
PAW double counting = 61833.82453903 -60213.27924430
entropy T*S EENTRO = 0.00145470
eigenvalues EBANDS = -2613.08849863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57924079 eV
energy without entropy = -417.58069549 energy(sigma->0) = -417.57972569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.7635303E-01 (-0.1643284E-03)
number of electron 674.0000015 magnetization -0.3080605
augmentation part 200.2050094 magnetization -0.3332706
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.182868 electrons x Angstroem
Tr[quadrupol] -14397.061709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000978 eV
added-field ion interaction 13.680873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63685E-01 rms(broyden)= 0.63685E-01
rms(prec ) = 0.84131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
24.0966 7.0269 2.7162 2.2408 2.2408 2.1305 1.7066 1.7066 1.0014 1.0014
0.9498 0.7250 0.7250 0.8542 0.8542 0.7238 0.6635 0.5350 0.5350 0.0764
0.4520 0.4200 0.3834 0.3834 0.3453 0.1651 0.1661 0.1661 0.1700 0.1895
0.1939 0.3191 0.2898 0.2898 0.3020 0.2684 0.2341 0.2509 0.2453 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.33207710
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399496.44618172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89874415
PAW double counting = 61833.58873663 -60213.04634893
entropy T*S EENTRO = 0.00134925
eigenvalues EBANDS = -2619.77803852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65559382 eV
energy without entropy = -417.65694307 energy(sigma->0) = -417.65604357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) : 0.1061453E+00 (-0.5722698E-03)
number of electron 674.0000015 magnetization -0.0772637
augmentation part 200.1852116 magnetization 0.0270465
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.108501 electrons x Angstroem
Tr[quadrupol] -14397.996373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 6.174858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27970E-01 rms(broyden)= 0.27966E-01
rms(prec ) = 0.31561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
23.6570 7.6974 2.2498 2.2498 2.7278 1.8848 1.8848 1.8934 0.9848 0.9848
0.9284 0.9284 0.7341 0.7341 0.8977 0.8011 0.6802 0.5676 0.5676 0.4954
0.0775 0.4236 0.3905 0.3905 0.3679 0.1649 0.1661 0.1661 0.1700 0.1895
0.1939 0.3208 0.2932 0.2932 0.3124 0.2925 0.2683 0.2342 0.2500 0.2453
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82669561
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399520.94165563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05639252
PAW double counting = 61821.95210525 -60201.31941440
entropy T*S EENTRO = 0.00186714
eigenvalues EBANDS = -2587.91950722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54944850 eV
energy without entropy = -417.55131564 energy(sigma->0) = -417.55007088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.3044322E-01 (-0.1004984E-03)
number of electron 674.0000015 magnetization 0.0023012
augmentation part 200.1771663 magnetization 0.0561809
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.098940 electrons x Angstroem
Tr[quadrupol] -14397.879736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction 4.449970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29138E-01 rms(broyden)= 0.29138E-01
rms(prec ) = 0.40589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
23.5206 8.7708 2.7438 2.2204 2.2204 2.1106 2.1106 1.4142 1.4142 0.9781
0.9781 1.0465 0.7419 0.7419 0.8235 0.8235 0.7223 0.5970 0.5970 0.5074
0.5074 0.0779 0.4484 0.4011 0.3702 0.3702 0.1648 0.1662 0.1662 0.1700
0.1895 0.1938 0.3179 0.3028 0.3028 0.2906 0.2850 0.2680 0.2342 0.2499
0.2457 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10186623
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399521.90496541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04812204
PAW double counting = 61821.22214618 -60200.54905810
entropy T*S EENTRO = 0.00180683
eigenvalues EBANDS = -2585.29387770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57989171 eV
energy without entropy = -417.58169854 energy(sigma->0) = -417.58049399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.2964764E-01 (-0.6601214E-04)
number of electron 674.0000015 magnetization -0.0772331
augmentation part 200.1721417 magnetization -0.0446173
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.090088 electrons x Angstroem
Tr[quadrupol] -14397.828249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 3.514235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25599E-01 rms(broyden)= 0.25599E-01
rms(prec ) = 0.36914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
23.6030 9.2200 2.7445 2.2118 2.2118 2.1484 2.1484 1.5689 1.5689 0.9755
0.9755 0.7387 0.7387 0.8996 0.8676 0.8676 0.7375 0.5898 0.5898 0.5394
0.5104 0.0784 0.4427 0.4427 0.3809 0.3809 0.3624 0.1649 0.1662 0.1662
0.1700 0.1895 0.1939 0.3171 0.2975 0.2975 0.3058 0.2780 0.2680 0.2340
0.2494 0.2455 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16617956
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399522.56926050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02678881
PAW double counting = 61820.29887117 -60199.60659913
entropy T*S EENTRO = 0.00177834
eigenvalues EBANDS = -2583.72136581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60953935 eV
energy without entropy = -417.61131770 energy(sigma->0) = -417.61013214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.2915558E-01 (-0.2504873E-04)
number of electron 674.0000015 magnetization -0.0631383
augmentation part 200.1737107 magnetization -0.0189588
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.082848 electrons x Angstroem
Tr[quadrupol] -14397.845841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 3.231836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20636E-01 rms(broyden)= 0.20636E-01
rms(prec ) = 0.29660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
23.4695 9.8543 2.7050 2.1966 2.1966 2.2676 2.2676 1.7624 1.7624 0.9871
0.9871 0.9850 0.9850 0.7194 0.7194 0.8676 0.6988 0.6988 0.6620 0.5618
0.5618 0.5461 0.0789 0.4517 0.4005 0.3765 0.3765 0.1649 0.1662 0.1662
0.1700 0.1895 0.1939 0.3265 0.3207 0.2969 0.2969 0.3003 0.2705 0.2684
0.2341 0.2491 0.2457 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88381730
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399522.75687349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99147558
PAW double counting = 61818.73575195 -60198.04668052
entropy T*S EENTRO = 0.00186401
eigenvalues EBANDS = -2583.24211798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63869494 eV
energy without entropy = -417.64055894 energy(sigma->0) = -417.63931627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.4100434E-01 (-0.5752714E-04)
number of electron 674.0000015 magnetization -0.0624428
augmentation part 200.1749835 magnetization -0.0312428
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.067711 electrons x Angstroem
Tr[quadrupol] -14397.928345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 2.641360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16917E-01 rms(broyden)= 0.16916E-01
rms(prec ) = 0.24137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
20.6735 8.6481 2.5675 2.1849 2.1849 2.0314 1.9195 1.9195 1.2200 1.2200
0.9103 0.7913 0.7264 0.7264 0.6797 0.6797 0.6325 0.6325 0.0424 0.4806
0.4806 0.4710 0.3731 0.3688 0.3688 0.1640 0.1659 0.1671 0.1694 0.1895
0.2084 0.3260 0.3057 0.3054 0.3054 0.2419 0.2480 0.2480 0.2704 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29340797
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399524.53053019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94739813
PAW double counting = 61815.89670682 -60195.20564025
entropy T*S EENTRO = 0.00192347
eigenvalues EBANDS = -2580.87703344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67969927 eV
energy without entropy = -417.68162274 energy(sigma->0) = -417.68034043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.1813773E-01 (-0.1710708E-04)
number of electron 674.0000015 magnetization -0.0484875
augmentation part 200.1758798 magnetization -0.0208094
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.069770 electrons x Angstroem
Tr[quadrupol] -14398.015469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 4.803365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98956E-02 rms(broyden)= 0.98951E-02
rms(prec ) = 0.12677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
20.7107 9.0208 2.2297 2.2297 2.4005 2.4005 2.1458 2.1458 1.2400 1.2400
0.9271 0.8432 0.7043 0.7043 0.7160 0.7160 0.6266 0.6266 0.0417 0.5009
0.5009 0.4622 0.3691 0.3691 0.3710 0.3710 0.1643 0.1668 0.1659 0.1693
0.1895 0.2071 0.3162 0.3043 0.3043 0.2950 0.2420 0.2474 0.2474 0.2695
0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.45540509
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399524.72981461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92799218
PAW double counting = 61816.60044609 -60195.92079001
entropy T*S EENTRO = 0.00193384
eigenvalues EBANDS = -2582.82707780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69783700 eV
energy without entropy = -417.69977084 energy(sigma->0) = -417.69848162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) :-0.2137757E-01 (-0.2478780E-04)
number of electron 674.0000015 magnetization -0.0357133
augmentation part 200.1753516 magnetization -0.0157020
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.057830 electrons x Angstroem
Tr[quadrupol] -14398.124939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 4.844019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67929E-02 rms(broyden)= 0.67926E-02
rms(prec ) = 0.86317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
20.6472 9.1938 2.2602 2.2602 2.6523 2.6523 2.1435 2.1435 1.2975 1.2975
0.9483 0.7719 0.7719 0.8152 0.7092 0.7092 0.6610 0.6610 0.0417 0.5575
0.5125 0.5125 0.4545 0.3665 0.3665 0.3613 0.1986 0.1894 0.1694 0.1668
0.1659 0.1642 0.3266 0.3266 0.3037 0.3037 0.2823 0.2692 0.2572 0.2420
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49610382
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399526.61309914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90973136
PAW double counting = 61815.95876584 -60195.27714721
entropy T*S EENTRO = 0.00189198
eigenvalues EBANDS = -2580.98952945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71921458 eV
energy without entropy = -417.72110656 energy(sigma->0) = -417.71984524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9784
total energy-change (2. order) :-0.6279737E-02 (-0.1163561E-04)
number of electron 674.0000015 magnetization -0.0236472
augmentation part 200.1741078 magnetization -0.0080802
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.047876 electrons x Angstroem
Tr[quadrupol] -14398.158807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 3.153178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47563E-02 rms(broyden)= 0.47560E-02
rms(prec ) = 0.64566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
20.6403 9.6311 2.9427 2.9427 2.2634 2.2634 2.1312 2.1312 1.2513 1.2513
0.9602 0.9602 0.7887 0.7887 0.8281 0.7087 0.7087 0.6316 0.6316 0.0397
0.5378 0.5378 0.4736 0.3920 0.3698 0.3698 0.1642 0.1694 0.1658 0.1666
0.1979 0.1894 0.3263 0.3263 0.3157 0.3039 0.3039 0.2421 0.2470 0.2470
0.2548 0.2692 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80529346
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399528.69896169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90820737
PAW double counting = 61816.24316928 -60195.56235954
entropy T*S EENTRO = 0.00190375
eigenvalues EBANDS = -2577.21681517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72549431 eV
energy without entropy = -417.72739806 energy(sigma->0) = -417.72612890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) :-0.4363700E-02 (-0.8313055E-05)
number of electron 674.0000015 magnetization -0.0125393
augmentation part 200.1735651 magnetization -0.0019210
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.041712 electrons x Angstroem
Tr[quadrupol] -14398.208778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.622802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31042E-02 rms(broyden)= 0.31039E-02
rms(prec ) = 0.38889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
20.7050 10.1511 3.4123 2.8913 2.2667 2.2667 2.1218 2.1218 1.3787 1.2749
1.2749 0.9573 0.7684 0.7684 0.7174 0.7174 0.7886 0.6735 0.6735 0.5907
0.0385 0.4600 0.4600 0.4345 0.3672 0.3672 0.3518 0.3518 0.1694 0.1667
0.1658 0.1642 0.1982 0.1894 0.3177 0.3035 0.3035 0.3011 0.2421 0.2470
0.2470 0.2512 0.2694 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27493393
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399530.07175211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90629411
PAW double counting = 61816.36094678 -60195.68007214
entropy T*S EENTRO = 0.00189298
eigenvalues EBANDS = -2575.31616979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72985801 eV
energy without entropy = -417.73175100 energy(sigma->0) = -417.73048901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8208
total energy-change (2. order) :-0.2067342E-02 (-0.4544444E-05)
number of electron 674.0000015 magnetization 0.0139359
augmentation part 200.1734299 magnetization 0.0202317
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.038496 electrons x Angstroem
Tr[quadrupol] -14398.249045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.535392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20127E-02 rms(broyden)= 0.20124E-02
rms(prec ) = 0.21138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
11.8187 9.8369 2.7357 2.7357 2.1086 2.1086 1.9710 1.4004 1.4004 1.3189
0.9482 0.6558 0.6558 0.8014 0.8014 0.0329 0.5812 0.5812 0.5966 0.5966
0.4664 0.4011 0.3682 0.3682 0.1904 0.1693 0.1643 0.1667 0.1656 0.3107
0.3107 0.3128 0.3128 0.2993 0.2396 0.2462 0.2462 0.2460 0.2684 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18753107
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399530.84298979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90527860
PAW double counting = 61816.36984957 -60195.68800549
entropy T*S EENTRO = 0.00188423
eigenvalues EBANDS = -2574.45954176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73192535 eV
energy without entropy = -417.73380959 energy(sigma->0) = -417.73255343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7539
total energy-change (2. order) :-0.7266923E-03 (-0.2815025E-05)
number of electron 674.0000015 magnetization 0.0147010
augmentation part 200.1730249 magnetization 0.0139636
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.036356 electrons x Angstroem
Tr[quadrupol] -14398.280094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.502932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12826E-02 rms(broyden)= 0.12822E-02
rms(prec ) = 0.13923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
11.7425 10.2540 3.2867 2.7629 2.0010 1.8638 1.8638 1.4928 1.4928 1.4750
0.9850 0.8028 0.8028 0.6601 0.6601 0.6125 0.6125 0.5997 0.5997 0.0323
0.4772 0.4255 0.3969 0.3777 0.3556 0.1904 0.1693 0.1644 0.1666 0.1656
0.3361 0.3203 0.2993 0.2993 0.2799 0.2682 0.2546 0.2546 0.2398 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15507532
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399531.53023334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90670606
PAW double counting = 61816.63216670 -60195.94919185
entropy T*S EENTRO = 0.00187716
eigenvalues EBANDS = -2573.74312031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73265205 eV
energy without entropy = -417.73452921 energy(sigma->0) = -417.73327777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6685
total energy-change (2. order) :-0.5867747E-03 (-0.9505579E-06)
number of electron 674.0000015 magnetization 0.0003028
augmentation part 200.1729603 magnetization -0.0008855
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.034879 electrons x Angstroem
Tr[quadrupol] -14398.306892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.505358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13133E-02 rms(broyden)= 0.13130E-02
rms(prec ) = 0.16442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
12.0155 10.0099 3.2273 3.2273 1.9199 1.9199 1.9819 1.7409 1.4353 1.4353
1.1193 0.6665 0.6665 0.8396 0.7770 0.7770 0.6183 0.6183 0.5555 0.5555
0.0299 0.4702 0.4011 0.3741 0.3594 0.1905 0.1693 0.1647 0.1666 0.1655
0.3288 0.3234 0.3008 0.2891 0.2837 0.2837 0.2677 0.2387 0.2536 0.2511
0.2438 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15750515
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399531.99114857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90675457
PAW double counting = 61816.75741456 -60196.07487662
entropy T*S EENTRO = 0.00188339
eigenvalues EBANDS = -2573.28483952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73323882 eV
energy without entropy = -417.73512221 energy(sigma->0) = -417.73386662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6733
total energy-change (2. order) :-0.8260072E-03 (-0.8356887E-06)
number of electron 674.0000015 magnetization -0.0034146
augmentation part 200.1731871 magnetization -0.0019490
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.033683 electrons x Angstroem
Tr[quadrupol] -14398.318119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 2.318895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13871E-02 rms(broyden)= 0.13869E-02
rms(prec ) = 0.19258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
12.5756 9.8352 3.4088 3.4088 1.9129 1.9129 2.0330 1.9267 1.4559 1.4559
1.1720 0.8638 0.6964 0.6964 0.7684 0.7684 0.6183 0.6183 0.5727 0.5727
0.0327 0.4861 0.4861 0.4030 0.3720 0.3584 0.1899 0.1693 0.1657 0.1657
0.1654 0.3245 0.3245 0.3002 0.3002 0.2348 0.2422 0.2470 0.2520 0.2520
0.2772 0.2665 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97104407
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.28074790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90588762
PAW double counting = 61816.81727747 -60196.13534469
entropy T*S EENTRO = 0.00188388
eigenvalues EBANDS = -2572.80813350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73406483 eV
energy without entropy = -417.73594871 energy(sigma->0) = -417.73469279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.2886329E-03 (-0.2634539E-06)
number of electron 674.0000015 magnetization -0.0056004
augmentation part 200.1731651 magnetization -0.0035182
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.032988 electrons x Angstroem
Tr[quadrupol] -14398.315219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 2.074236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94395E-03 rms(broyden)= 0.94362E-03
rms(prec ) = 0.12727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
13.0832 9.7899 3.5009 3.5009 2.2758 2.0432 1.8717 1.8717 1.4384 1.4384
1.1867 0.8871 0.8871 0.6921 0.6921 0.7768 0.6725 0.6174 0.6174 0.5682
0.5682 0.0327 0.4923 0.3953 0.3754 0.3616 0.1903 0.1693 0.1657 0.1657
0.1654 0.3465 0.3294 0.3180 0.2989 0.2989 0.2795 0.2306 0.2681 0.2597
0.2511 0.2511 0.2422 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72638650
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.45226166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90605965
PAW double counting = 61816.80356944 -60196.12112306
entropy T*S EENTRO = 0.00188697
eigenvalues EBANDS = -2572.39293951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73435346 eV
energy without entropy = -417.73624043 energy(sigma->0) = -417.73498245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4460
total energy-change (2. order) :-0.2977476E-03 (-0.2098845E-06)
number of electron 674.0000015 magnetization -0.0047550
augmentation part 200.1730709 magnetization -0.0023820
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.032212 electrons x Angstroem
Tr[quadrupol] -14398.316957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.929314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60407E-03 rms(broyden)= 0.60355E-03
rms(prec ) = 0.73349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
9.2160 5.0630 5.0630 3.3995 2.2205 1.9953 1.9953 1.2494 1.2494 1.2417
0.9100 0.9100 0.7941 0.6837 0.6837 0.5770 0.5770 0.6575 0.6010 0.0216
0.5049 0.5011 0.3902 0.3902 0.1774 0.1693 0.1654 0.1654 0.3522 0.3475
0.3193 0.2280 0.3041 0.2906 0.2869 0.2415 0.2484 0.2529 0.2617 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58146585
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.64932584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90648697
PAW double counting = 61816.77964387 -60196.09668122
entropy T*S EENTRO = 0.00188686
eigenvalues EBANDS = -2572.05219593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73465121 eV
energy without entropy = -417.73653807 energy(sigma->0) = -417.73528016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.1610842E-03 (-0.1103931E-06)
number of electron 674.0000015 magnetization -0.0061643
augmentation part 200.1729739 magnetization -0.0041482
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.031667 electrons x Angstroem
Tr[quadrupol] -14398.317661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.802221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38017E-03 rms(broyden)= 0.37936E-03
rms(prec ) = 0.41122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
9.2408 5.2473 5.2473 3.6441 2.2436 1.9990 1.9990 1.6053 1.2122 1.2122
0.9372 0.9372 0.8475 0.7391 0.6820 0.6820 0.5768 0.5768 0.0216 0.6137
0.5334 0.5334 0.4112 0.3959 0.1773 0.1694 0.1654 0.1654 0.3726 0.3540
0.3180 0.3180 0.3186 0.2249 0.2922 0.2762 0.2414 0.2580 0.2498 0.2498
0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45437371
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.81545920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90685956
PAW double counting = 61816.79234971 -60196.10949057
entropy T*S EENTRO = 0.00188398
eigenvalues EBANDS = -2571.75939771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73481229 eV
energy without entropy = -417.73669628 energy(sigma->0) = -417.73544029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.1807708E-03 (-0.9577427E-07)
number of electron 674.0000015 magnetization -0.0052685
augmentation part 200.1729294 magnetization -0.0031403
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.031036 electrons x Angstroem
Tr[quadrupol] -14398.348116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 2.321862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61221E-03 rms(broyden)= 0.61169E-03
rms(prec ) = 0.81183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
9.3505 5.2450 5.2450 3.8480 2.2641 1.9984 1.9984 1.7699 1.2233 1.2233
0.9560 0.9560 0.8976 0.8025 0.6666 0.6666 0.5509 0.5509 0.0214 0.6136
0.5778 0.5778 0.4579 0.3931 0.3754 0.1769 0.1693 0.1654 0.1654 0.3543
0.2028 0.3266 0.3282 0.3087 0.2920 0.2301 0.2784 0.2620 0.2473 0.2473
0.2515 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97401581
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.89407255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90695880
PAW double counting = 61816.78154139 -60196.09888920
entropy T*S EENTRO = 0.00188366
eigenvalues EBANDS = -2572.20049920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73499306 eV
energy without entropy = -417.73687673 energy(sigma->0) = -417.73562095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.7351427E-04 (-0.4131968E-07)
number of electron 674.0000015 magnetization -0.0044107
augmentation part 200.1728991 magnetization -0.0025971
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.030720 electrons x Angstroem
Tr[quadrupol] -14398.359131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 2.481523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74401E-03 rms(broyden)= 0.74360E-03
rms(prec ) = 0.10582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
9.3745 5.3652 5.3652 3.7750 2.4632 1.9495 1.9252 1.9252 1.2323 1.2323
1.0068 1.0068 0.9215 0.8864 0.0214 0.6679 0.6679 0.5138 0.5138 0.6084
0.6084 0.6195 0.5522 0.4014 0.1788 0.1763 0.1649 0.1657 0.1692 0.3772
0.3639 0.3526 0.3185 0.3185 0.3100 0.2285 0.2923 0.2764 0.2617 0.2497
0.2478 0.2450 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13367817
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399532.95663719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90711552
PAW double counting = 61816.77526018 -60196.09263426
entropy T*S EENTRO = 0.00188108
eigenvalues EBANDS = -2572.29779830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73506658 eV
energy without entropy = -417.73694766 energy(sigma->0) = -417.73569361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2951
total energy-change (2. order) :-0.6069416E-04 (-0.2874180E-07)
number of electron 674.0000015 magnetization -0.0031948
augmentation part 200.1728918 magnetization -0.0017019
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.030466 electrons x Angstroem
Tr[quadrupol] -14398.366945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.551927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63045E-03 rms(broyden)= 0.62998E-03
rms(prec ) = 0.89190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
9.5367 5.5168 5.5168 3.7979 2.6167 1.9156 1.9156 1.8275 1.8275 1.2408
1.2408 0.8934 0.8934 0.8928 0.7998 0.6785 0.6785 0.5409 0.5409 0.6073
0.6073 0.0238 0.5064 0.5064 0.3840 0.3840 0.1768 0.1652 0.1652 0.1680
0.1701 0.3526 0.3449 0.3177 0.3177 0.3051 0.2243 0.2914 0.2762 0.2604
0.2490 0.2490 0.2452 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20408186
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399533.03853249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90723657
PAW double counting = 61816.75579659 -60196.07324736
entropy T*S EENTRO = 0.00188201
eigenvalues EBANDS = -2572.28641268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73512727 eV
energy without entropy = -417.73700929 energy(sigma->0) = -417.73575461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.6985792E-04 (-0.4912785E-07)
number of electron 674.0000015 magnetization -0.0001717
augmentation part 200.1728972 magnetization 0.0009240
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.030730 electrons x Angstroem
Tr[quadrupol] -14398.307577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.290426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23188E-03 rms(broyden)= 0.23050E-03
rms(prec ) = 0.27879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
8.9543 3.9138 3.9138 2.4648 2.4648 1.7030 1.7030 1.7387 1.2192 1.2192
1.1160 1.1160 0.0216 0.8496 0.7279 0.7279 0.7619 0.6143 0.6143 0.6199
0.5523 0.4261 0.1653 0.1683 0.1704 0.1901 0.3901 0.3768 0.3527 0.3349
0.2261 0.3139 0.2988 0.2988 0.2783 0.2713 0.2591 0.2445 0.2480 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94258088
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399533.15911103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90743630
PAW double counting = 61816.72437640 -60196.04184587
entropy T*S EENTRO = 0.00188481
eigenvalues EBANDS = -2570.90458685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73519713 eV
energy without entropy = -417.73708194 energy(sigma->0) = -417.73582540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3454
total energy-change (2. order) : 0.9599331E-05 (-0.5893391E-07)
number of electron 674.0000015 magnetization -0.0001717
augmentation part 200.1728972 magnetization 0.0009240
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.030430 electrons x Angstroem
Tr[quadrupol] -14398.284347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.642302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29445763
Ewald energy TEWEN = 349653.84343491
-Hartree energ DENC = -399533.33543036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90783527
PAW double counting = 61816.72289099 -60196.04022006
entropy T*S EENTRO = 0.00188256
eigenvalues EBANDS = -2570.08067177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73518753 eV
energy without entropy = -417.73707009 energy(sigma->0) = -417.73581505
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9036 2 -73.9027 3 -73.9052 4 -73.8990 5 -73.8960
6 -73.8813 7 -73.8993 8 -73.8958 9 -73.8834 10 -73.8966
11 -73.8993 12 -73.8988 13 -73.8826 14 -73.8962 15 -73.8964
16 -73.8775 17 -74.4206 18 -74.4134 19 -74.4240 20 -74.4110
21 -74.4189 22 -74.4115 23 -74.4150 24 -74.3874 25 -74.4184
26 -74.4222 27 -74.4105 28 -74.3923 29 -74.4328 30 -74.4272
31 -74.3878 32 -74.4282 33 -74.4066 34 -74.3993 35 -74.4188
36 -74.4068 37 -74.4028 38 -74.4089 39 -74.4090 40 -74.4024
41 -74.4028 42 -74.4125 43 -74.4088 44 -74.4076 45 -74.4050
46 -74.4119 47 -74.4066 48 -74.3991 49 -73.9454 50 -73.8751
51 -74.2144 52 -73.8830 53 -73.8760 54 -73.8992 55 -73.8728
56 -73.9145 57 -73.8780 58 -73.8790 59 -73.8950 60 -73.9081
61 -73.9086 62 -73.8909 63 -73.9156 64 -73.9078 65 -41.2796
66 -41.0368 67 -39.8787 68 -40.6837 69 -77.7970 70 -77.1685
71 -76.1088 72 -76.2417 73 -94.5185
E-fermi : -0.2337 XC(G=0): -5.1545 alpha+bet : -5.3828
Fermi energy: -0.2336565311
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0162 1.00000
2 -22.3514 1.00000
3 -21.5103 1.00000
4 -20.5169 1.00000
5 -10.3963 1.00000
6 -10.0568 1.00000
7 -9.8558 1.00000
8 -9.5871 1.00000
9 -8.4894 1.00000
10 -8.0257 1.00000
11 -8.0206 1.00000
12 -8.0181 1.00000
13 -8.0169 1.00000
14 -8.0108 1.00000
15 -8.0103 1.00000
16 -7.4396 1.00000
17 -7.3426 1.00000
18 -7.3170 1.00000
19 -7.1038 1.00000
20 -7.0858 1.00000
21 -7.0818 1.00000
22 -6.9987 1.00000
23 -6.9444 1.00000
24 -6.9402 1.00000
25 -6.9392 1.00000
26 -6.9198 1.00000
27 -6.9186 1.00000
28 -6.9173 1.00000
29 -6.9146 1.00000
30 -6.9144 1.00000
31 -6.7516 1.00000
32 -6.4826 1.00000
33 -6.4783 1.00000
34 -6.4730 1.00000
35 -6.2870 1.00000
36 -6.2557 1.00000
37 -6.1845 1.00000
38 -6.1775 1.00000
39 -6.1758 1.00000
40 -6.1758 1.00000
41 -6.1736 1.00000
42 -6.1719 1.00000
43 -6.1710 1.00000
44 -6.1703 1.00000
45 -6.1680 1.00000
46 -6.1655 1.00000
47 -6.1639 1.00000
48 -6.1626 1.00000
49 -6.1604 1.00000
50 -6.1585 1.00000
51 -6.1552 1.00000
52 -6.0723 1.00000
53 -6.0678 1.00000
54 -6.0666 1.00000
55 -6.0321 1.00000
56 -6.0207 1.00000
57 -6.0117 1.00000
58 -6.0080 1.00000
59 -6.0063 1.00000
60 -6.0033 1.00000
61 -5.8790 1.00000
62 -5.8160 1.00000
63 -5.8123 1.00000
64 -5.8101 1.00000
65 -5.8059 1.00000
66 -5.7989 1.00000
67 -5.7320 1.00000
68 -5.6941 1.00000
69 -5.6892 1.00000
70 -5.6878 1.00000
71 -5.6844 1.00000
72 -5.6837 1.00000
73 -5.6459 1.00000
74 -5.3449 1.00000
75 -5.3374 1.00000
76 -5.3339 1.00000
77 -5.3322 1.00000
78 -5.3309 1.00000
79 -5.3287 1.00000
80 -5.2607 1.00000
81 -5.2379 1.00000
82 -5.2330 1.00000
83 -5.1870 1.00000
84 -5.1771 1.00000
85 -5.1744 1.00000
86 -5.1733 1.00000
87 -5.1719 1.00000
88 -5.1532 1.00000
89 -5.1388 1.00000
90 -5.1366 1.00000
91 -5.1347 1.00000
92 -5.1313 1.00000
93 -5.1266 1.00000
94 -5.1235 1.00000
95 -4.8717 1.00000
96 -4.7358 1.00000
97 -4.7236 1.00000
98 -4.7203 1.00000
99 -4.7148 1.00000
100 -4.7112 1.00000
101 -4.6952 1.00000
102 -4.6750 1.00000
103 -4.6747 1.00000
104 -4.6717 1.00000
105 -4.6685 1.00000
106 -4.6650 1.00000
107 -4.6633 1.00000
108 -4.6611 1.00000
109 -4.6572 1.00000
110 -4.6567 1.00000
111 -4.6534 1.00000
112 -4.6459 1.00000
113 -4.6079 1.00000
114 -4.5340 1.00000
115 -4.5304 1.00000
116 -4.5269 1.00000
117 -4.5241 1.00000
118 -4.5222 1.00000
119 -4.4635 1.00000
120 -4.2853 1.00000
121 -4.2491 1.00000
122 -4.2432 1.00000
123 -4.2406 1.00000
124 -4.2339 1.00000
125 -4.2310 1.00000
126 -4.2276 1.00000
127 -4.2251 1.00000
128 -4.2217 1.00000
129 -4.1703 1.00000
130 -4.1454 1.00000
131 -4.1402 1.00000
132 -4.1256 1.00000
133 -4.0907 1.00000
134 -4.0838 1.00000
135 -4.0768 1.00000
136 -4.0750 1.00000
137 -4.0712 1.00000
138 -4.0695 1.00000
139 -4.0389 1.00000
140 -3.9352 1.00000
141 -3.9281 1.00000
142 -3.9232 1.00000
143 -3.9216 1.00000
144 -3.9192 1.00000
145 -3.9148 1.00000
146 -3.9098 1.00000
147 -3.9083 1.00000
148 -3.8937 1.00000
149 -3.8042 1.00000
150 -3.8024 1.00000
151 -3.6986 1.00000
152 -3.6943 1.00000
153 -3.6918 1.00000
154 -3.6893 1.00000
155 -3.6846 1.00000
156 -3.6694 1.00000
157 -3.6197 1.00000
158 -3.6125 1.00000
159 -3.6089 1.00000
160 -3.4643 1.00000
161 -3.4456 1.00000
162 -3.4444 1.00000
163 -3.4421 1.00000
164 -3.4407 1.00000
165 -3.4324 1.00000
166 -3.3816 1.00000
167 -3.3675 1.00000
168 -3.3459 1.00000
169 -3.3425 1.00000
170 -3.3399 1.00000
171 -3.3325 1.00000
172 -3.3249 1.00000
173 -3.3217 1.00000
174 -3.3209 1.00000
175 -3.2756 1.00000
176 -3.2739 1.00000
177 -3.2598 1.00000
178 -3.2564 1.00000
179 -3.2553 1.00000
180 -3.2509 1.00000
181 -3.2478 1.00000
182 -3.2465 1.00000
183 -3.2457 1.00000
184 -3.2444 1.00000
185 -3.2433 1.00000
186 -3.2419 1.00000
187 -3.2388 1.00000
188 -3.2385 1.00000
189 -3.2342 1.00000
190 -3.2311 1.00000
191 -3.2296 1.00000
192 -3.2278 1.00000
193 -3.2243 1.00000
194 -3.2060 1.00000
195 -3.1134 1.00000
196 -3.1107 1.00000
197 -3.1032 1.00000
198 -3.1018 1.00000
199 -3.0985 1.00000
200 -3.0953 1.00000
201 -3.0522 1.00000
202 -3.0512 1.00000
203 -3.0412 1.00000
204 -3.0339 1.00000
205 -3.0284 1.00000
206 -3.0053 1.00000
207 -2.9914 1.00000
208 -2.9552 1.00000
209 -2.9534 1.00000
210 -2.9460 1.00000
211 -2.9252 1.00000
212 -2.9237 1.00000
213 -2.9200 1.00000
214 -2.9066 1.00000
215 -2.8889 1.00000
216 -2.8505 1.00000
217 -2.8395 1.00000
218 -2.5496 1.00000
219 -2.5449 1.00000
220 -2.5400 1.00000
221 -2.5398 1.00000
222 -2.5358 1.00000
223 -2.5290 1.00000
224 -2.4655 1.00000
225 -2.4645 1.00000
226 -2.4611 1.00000
227 -2.4604 1.00000
228 -2.4598 1.00000
229 -2.4568 1.00000
230 -2.4197 1.00000
231 -2.4163 1.00000
232 -2.4113 1.00000
233 -2.3638 1.00000
234 -2.3538 1.00000
235 -2.3286 1.00000
236 -2.2760 1.00000
237 -2.2710 1.00000
238 -2.2638 1.00000
239 -2.2626 1.00000
240 -2.2607 1.00000
241 -2.2474 1.00000
242 -2.2335 1.00000
243 -2.1766 1.00000
244 -2.1724 1.00000
245 -2.1691 1.00000
246 -2.1661 1.00000
247 -2.1156 1.00000
248 -2.0666 1.00000
249 -1.8979 1.00000
250 -1.8920 1.00000
251 -1.8887 1.00000
252 -1.8682 1.00000
253 -1.8672 1.00000
254 -1.8655 1.00000
255 -1.8341 1.00000
256 -1.8184 1.00000
257 -1.8135 1.00000
258 -1.8006 1.00000
259 -1.7882 1.00000
260 -1.7847 1.00000
261 -1.7830 1.00000
262 -1.7808 1.00000
263 -1.7602 1.00000
264 -1.7562 1.00000
265 -1.7542 1.00000
266 -1.7526 1.00000
267 -1.7492 1.00000
268 -1.7462 1.00000
269 -1.5973 1.00000
270 -1.5916 1.00000
271 -1.5902 1.00000
272 -1.5763 1.00000
273 -1.5619 1.00000
274 -1.5601 1.00000
275 -1.5285 1.00000
276 -1.5226 1.00000
277 -1.5143 1.00000
278 -1.5107 1.00000
279 -1.5051 1.00000
280 -1.4833 1.00000
281 -1.4642 1.00000
282 -1.4612 1.00000
283 -1.4551 1.00000
284 -1.4518 1.00000
285 -1.4465 1.00000
286 -1.4359 1.00000
287 -1.4278 1.00000
288 -1.3099 1.00000
289 -1.3091 1.00000
290 -1.2955 1.00000
291 -1.2932 1.00000
292 -1.2892 1.00000
293 -1.2882 1.00000
294 -1.2768 1.00000
295 -1.1994 1.00000
296 -1.1956 1.00000
297 -1.1838 1.00000
298 -1.0030 1.00000
299 -0.9972 1.00000
300 -0.9732 1.00000
301 -0.8056 1.00000
302 -0.7976 1.00000
303 -0.7768 1.00000
304 -0.7722 1.00000
305 -0.7698 1.00000
306 -0.7668 1.00000
307 -0.7181 1.00000
308 -0.7151 1.00000
309 -0.6887 1.00000
310 -0.5791 1.00000
311 -0.5735 1.00000
312 -0.5695 1.00000
313 -0.5630 1.00000
314 -0.5614 1.00000
315 -0.4957 1.00000
316 -0.4636 1.00000
317 -0.4529 1.00000
318 -0.3957 1.00002
319 -0.3726 1.00031
320 -0.3707 1.00037
321 -0.3633 1.00075
322 -0.2657 0.93726
323 -0.2549 0.82634
324 -0.2121 0.16968
325 -0.2085 0.12853
326 -0.1947 0.01551
327 -0.1936 0.00951
328 -0.1925 0.00429
329 -0.1908 -0.00338
330 -0.1897 -0.00744
331 -0.1864 -0.01833
332 -0.1839 -0.02465
333 -0.1832 -0.02605
334 -0.1810 -0.02981
335 -0.1613 -0.02996
336 -0.1458 -0.01616
337 -0.1431 -0.01404
338 -0.1404 -0.01203
339 0.0094 -0.00000
340 0.0178 -0.00000
341 0.0259 -0.00000
342 0.0325 -0.00000
343 0.0366 -0.00000
344 0.0401 -0.00000
345 0.0429 -0.00000
346 0.0436 -0.00000
347 0.0590 -0.00000
348 0.0604 -0.00000
349 0.0650 -0.00000
350 0.0680 -0.00000
351 0.0706 -0.00000
352 0.0734 -0.00000
353 0.2055 -0.00000
354 0.3330 -0.00000
355 0.3367 -0.00000
356 0.3471 -0.00000
357 0.3681 -0.00000
358 0.3685 -0.00000
359 0.3727 -0.00000
360 0.4661 -0.00000
361 0.7045 -0.00000
362 0.7087 -0.00000
363 0.7590 -0.00000
364 1.5496 0.00000
365 1.8199 0.00000
366 1.8225 0.00000
367 1.8242 0.00000
368 1.8263 0.00000
369 1.8278 0.00000
370 1.8280 0.00000
371 2.0979 0.00000
372 2.1018 0.00000
373 2.1356 0.00000
374 2.1394 0.00000
375 2.1519 0.00000
376 2.1590 0.00000
377 2.1660 0.00000
378 2.1758 0.00000
379 2.3089 0.00000
380 2.3467 0.00000
381 2.3508 0.00000
382 2.3609 0.00000
383 2.3669 0.00000
384 2.3734 0.00000
385 2.4081 0.00000
386 2.4960 0.00000
387 2.5033 0.00000
388 2.5353 0.00000
389 2.8338 0.00000
390 2.8402 0.00000
391 2.8470 0.00000
392 3.4442 0.00000
393 3.4668 0.00000
394 3.4707 0.00000
395 3.4789 0.00000
396 3.4949 0.00000
397 3.5772 0.00000
398 4.1452 0.00000
399 4.2558 0.00000
400 4.3410 0.00000
401 4.4398 0.00000
402 4.4642 0.00000
403 4.5299 0.00000
404 4.7065 0.00000
405 5.0253 0.00000
406 5.2400 0.00000
407 5.2862 0.00000
408 5.3047 0.00000
409 5.3101 0.00000
410 5.3459 0.00000
411 5.3541 0.00000
412 5.3882 0.00000
413 5.4783 0.00000
414 5.5189 0.00000
415 5.6811 0.00000
416 5.7577 0.00000
417 5.8324 0.00000
418 5.8523 0.00000
419 5.8652 0.00000
420 5.9027 0.00000
421 5.9570 0.00000
422 6.0206 0.00000
423 6.1099 0.00000
424 6.2500 0.00000
425 6.3075 0.00000
426 6.3642 0.00000
427 6.3819 0.00000
428 6.4175 0.00000
429 6.4310 0.00000
430 6.5339 0.00000
431 6.6648 0.00000
432 6.8142 0.00000
433 6.8209 0.00000
434 6.8614 0.00000
435 6.8837 0.00000
436 7.0041 0.00000
437 7.0301 0.00000
438 7.0584 0.00000
439 7.1021 0.00000
440 7.1378 0.00000
441 7.1517 0.00000
442 7.2146 0.00000
443 7.2560 0.00000
444 7.2900 0.00000
445 7.3396 0.00000
446 7.4260 0.00000
447 7.4752 0.00000
448 10.5309 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0161 1.00000
2 -22.3512 1.00000
3 -21.5101 1.00000
4 -20.5168 1.00000
5 -10.3962 1.00000
6 -10.0565 1.00000
7 -9.6143 1.00000
8 -9.5851 1.00000
9 -8.9328 1.00000
10 -8.3262 1.00000
11 -8.3209 1.00000
12 -8.2495 1.00000
13 -7.6228 1.00000
14 -7.4472 1.00000
15 -7.4316 1.00000
16 -7.3869 1.00000
17 -7.3017 1.00000
18 -7.1217 1.00000
19 -7.1068 1.00000
20 -7.0971 1.00000
21 -7.0873 1.00000
22 -7.0748 1.00000
23 -6.9315 1.00000
24 -6.9152 1.00000
25 -6.8610 1.00000
26 -6.8217 1.00000
27 -6.7571 1.00000
28 -6.7529 1.00000
29 -6.7100 1.00000
30 -6.6927 1.00000
31 -6.6863 1.00000
32 -6.5820 1.00000
33 -6.5737 1.00000
34 -6.5431 1.00000
35 -6.4765 1.00000
36 -6.4723 1.00000
37 -6.4541 1.00000
38 -6.3688 1.00000
39 -6.3556 1.00000
40 -6.3523 1.00000
41 -6.3314 1.00000
42 -6.3265 1.00000
43 -6.2865 1.00000
44 -6.2561 1.00000
45 -6.2196 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65290
E6 (eV) : -19.8937
E8 (eV) : -17.7592
% E8 : 47.17
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 385269.34077384531.54276************ -188.69104 306.74120 135.17010
Hartree395454.50203394874.04195************ -71.41923 213.25792 174.30111
E(xc) -2990.96010 -2991.67050 -3010.59817 -0.48173 0.33774 -0.23599
Local ************************798762.32477 233.88920 -513.89710 -318.78302
n-local 309.94937 309.18919 247.16230 -0.40878 0.55423 -0.85093
augment 3336.01713 3337.41269 3449.70412 1.34192 -0.82690 0.56122
Kinetic 9854.11850 9860.34544 10170.83524 25.92701 -6.20577 10.84047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62319 -39.56150 -26.56567 -0.00031 -0.01961 -0.03344
-------------------------------------------------------------------------------------
Total -64.81055 -65.49820 3.67378 0.15704 -0.05829 0.96951
in kB -33.57556 -33.93180 1.90322 0.08135 -0.03020 0.50226
external pressure = -21.87 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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5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.760E+00 0.309E-01 0.287E+04 -.760E+00 -.260E-01 -.287E+04 -.355E-02 -.341E-02 -.101E+01 -.179E-02 -.459E-04 0.964E-02
0.295E+00 -.846E+00 0.105E+04 -.297E+00 0.828E+00 -.105E+04 0.547E-02 0.735E-02 -.394E+00 0.106E-02 -.590E-03 0.259E-01
-.119E+01 -.193E+00 0.106E+04 0.121E+01 0.196E+00 -.106E+04 -.140E-01 -.951E-02 -.374E+00 0.236E-02 -.171E-03 0.259E-01
-.179E+01 -.139E+01 0.105E+04 0.178E+01 0.140E+01 -.105E+04 0.880E-02 -.117E-01 -.369E+00 0.799E-03 0.109E-02 0.253E-01
0.366E+01 -.994E+00 0.105E+04 -.365E+01 0.982E+00 -.105E+04 0.671E-02 0.133E-02 -.326E+00 0.131E-04 -.606E-04 0.264E-01
-.381E+00 0.218E+01 0.105E+04 0.351E+00 -.216E+01 -.105E+04 0.272E-01 -.219E-01 -.386E+00 -.446E-03 -.206E-03 0.256E-01
0.248E+01 0.353E+01 0.105E+04 -.248E+01 -.351E+01 -.105E+04 0.482E-02 -.213E-01 -.333E+00 -.149E-02 0.372E-03 0.262E-01
0.582E+00 0.119E+00 0.105E+04 -.566E+00 -.855E-01 -.105E+04 -.793E-02 -.339E-01 -.377E+00 -.757E-03 0.126E-02 0.251E-01
0.606E+00 0.802E+00 0.105E+04 -.524E+00 -.748E+00 -.105E+04 -.492E-01 -.409E-01 -.410E+00 0.104E-02 -.187E-03 0.259E-01
-.285E+01 -.396E+00 0.106E+04 0.284E+01 0.422E+00 -.106E+04 0.123E-01 -.311E-01 -.391E+00 -.266E-03 0.224E-03 0.264E-01
-.419E+00 -.345E+01 0.106E+04 0.424E+00 0.343E+01 -.106E+04 -.260E-02 0.129E-01 -.408E+00 -.140E-02 0.129E-02 0.258E-01
0.331E+00 -.154E+01 0.106E+04 -.353E+00 0.153E+01 -.106E+04 0.171E-01 0.107E-02 -.331E+00 -.211E-02 0.408E-03 0.269E-01
0.178E+01 -.221E+01 0.106E+04 -.179E+01 0.215E+01 -.105E+04 0.808E-02 0.359E-01 -.405E+00 -.466E-03 -.357E-03 0.264E-01
-.253E+01 0.155E+01 0.106E+04 0.252E+01 -.153E+01 -.106E+04 0.157E-01 -.131E-01 -.421E+00 0.162E-02 -.967E-03 0.264E-01
-.158E+00 0.171E+01 0.105E+04 0.153E+00 -.169E+01 -.105E+04 0.496E-02 -.230E-01 -.395E+00 0.482E-03 -.145E-02 0.262E-01
-.737E+00 0.312E+01 0.106E+04 0.663E+00 -.308E+01 -.106E+04 0.520E-01 -.298E-01 -.407E+00 -.117E-02 -.476E-03 0.267E-01
-.186E+00 -.809E+00 0.105E+04 0.200E+00 0.825E+00 -.105E+04 -.212E-02 -.157E-01 -.394E+00 0.723E-03 -.152E-03 0.259E-01
0.509E+00 0.127E+02 -.758E+03 -.723E+00 -.126E+02 0.758E+03 0.227E+00 -.117E+00 0.156E+00 -.153E-02 0.530E-03 0.247E-01
0.110E+02 -.135E+02 -.772E+03 -.110E+02 0.133E+02 0.772E+03 0.216E-02 0.182E+00 0.217E+00 -.920E-03 -.171E-03 0.244E-01
0.162E+02 0.832E+01 -.785E+03 -.160E+02 -.817E+01 0.785E+03 -.259E+00 -.159E+00 0.105E+00 0.116E-04 0.637E-03 0.242E-01
0.680E+01 -.547E+01 -.779E+03 -.678E+01 0.547E+01 0.779E+03 -.252E-01 -.180E-02 0.458E+00 0.191E-02 -.396E-03 0.243E-01
-.268E+01 0.141E+02 -.774E+03 0.273E+01 -.141E+02 0.774E+03 -.480E-01 -.307E-01 0.540E+00 0.604E-04 -.337E-03 0.249E-01
-.687E+00 -.223E-01 -.787E+03 0.704E+00 0.246E-01 0.787E+03 -.136E-01 0.293E-02 0.479E+00 0.141E-02 0.992E-04 0.242E-01
0.404E+01 0.122E+02 -.777E+03 -.403E+01 -.122E+02 0.776E+03 -.411E-02 -.660E-02 0.455E+00 -.560E-03 0.126E-02 0.242E-01
0.478E+01 -.529E+01 -.780E+03 -.474E+01 0.529E+01 0.780E+03 -.458E-01 0.762E-02 0.535E+00 0.694E-03 -.987E-03 0.247E-01
-.105E+02 -.697E+01 -.778E+03 0.104E+02 0.696E+01 0.778E+03 0.843E-02 0.819E-03 0.469E+00 0.103E-02 -.342E-03 0.246E-01
-.134E+02 0.847E+01 -.756E+03 0.133E+02 -.853E+01 0.755E+03 -.126E-02 0.677E-01 0.546E+00 -.163E-03 -.766E-03 0.252E-01
-.725E+01 -.127E+02 -.751E+03 0.724E+01 0.127E+02 0.750E+03 0.219E-01 -.117E-01 0.431E+00 -.202E-02 -.249E-04 0.247E-01
-.253E+01 0.374E+01 -.777E+03 0.255E+01 -.378E+01 0.777E+03 -.303E-01 0.329E-01 0.542E+00 0.168E-02 -.773E-03 0.248E-01
-.503E+01 -.787E+01 -.783E+03 0.503E+01 0.786E+01 0.783E+03 -.227E-02 0.191E-01 0.469E+00 -.931E-03 0.115E-02 0.241E-01
0.245E+01 0.214E+01 -.782E+03 -.249E+01 -.211E+01 0.782E+03 0.395E-01 -.357E-01 0.533E+00 -.420E-03 0.748E-03 0.241E-01
0.875E+00 -.134E+02 -.773E+03 -.937E+00 0.134E+02 0.773E+03 0.625E-01 -.157E-01 0.551E+00 -.117E-02 0.235E-03 0.244E-01
-.388E+01 0.417E+01 -.790E+03 0.387E+01 -.417E+01 0.790E+03 0.122E-01 0.609E-02 0.392E+00 0.919E-03 -.847E-03 0.249E-01
-.403E+02 0.209E+02 -.243E+04 0.408E+02 -.209E+02 0.243E+04 -.533E+00 0.429E-01 0.103E+01 -.881E-03 -.386E-03 0.732E-02
0.405E+01 0.793E+02 -.256E+04 -.385E+01 -.797E+02 0.256E+04 -.202E+00 0.348E+00 0.980E+00 -.316E-03 0.329E-03 0.719E-02
0.590E+02 0.179E+02 -.244E+04 -.591E+02 -.180E+02 0.243E+04 0.748E-01 0.102E+00 0.207E+01 -.928E-03 0.279E-03 0.565E-02
-.321E+02 0.526E+02 -.260E+04 0.321E+02 -.526E+02 0.260E+04 -.389E-02 0.142E-01 0.692E+00 0.373E-03 -.666E-03 0.702E-02
0.107E+02 -.833E+02 -.253E+04 -.105E+02 0.837E+02 0.253E+04 -.194E+00 -.382E+00 0.815E+00 -.152E-02 0.151E-03 0.667E-02
0.489E+01 -.211E+02 -.263E+04 -.490E+01 0.211E+02 0.263E+04 0.124E-01 0.778E-02 0.928E+00 -.392E-04 -.314E-03 0.664E-02
0.425E+02 -.480E+02 -.259E+04 -.427E+02 0.482E+02 0.259E+04 0.140E+00 -.241E+00 0.742E+00 0.431E-03 -.343E-03 0.653E-02
0.132E+01 0.120E+02 -.263E+04 -.132E+01 -.120E+02 0.263E+04 -.299E-02 0.236E-01 0.944E+00 0.848E-03 -.282E-03 0.712E-02
0.329E+02 0.415E+02 -.260E+04 -.331E+02 -.418E+02 0.260E+04 0.198E+00 0.369E+00 0.121E+01 -.465E-03 0.105E-02 0.679E-02
0.368E+02 0.656E+01 -.260E+04 -.372E+02 -.654E+01 0.260E+04 0.382E+00 -.199E-01 0.106E+01 0.101E-02 -.209E-03 0.669E-02
-.594E+01 0.163E+02 -.263E+04 0.592E+01 -.163E+02 0.263E+04 0.110E-01 -.898E-03 0.972E+00 0.427E-03 -.182E-03 0.677E-02
-.527E+02 0.981E+01 -.258E+04 0.527E+02 -.980E+01 0.258E+04 -.440E-01 -.104E-01 0.824E+00 0.834E-03 -.912E-03 0.732E-02
-.543E+01 0.325E+01 -.263E+04 0.542E+01 -.332E+01 0.263E+04 0.609E-03 0.702E-01 0.984E+00 0.376E-03 0.838E-03 0.742E-02
-.443E+02 -.560E+02 -.257E+04 0.443E+02 0.559E+02 0.257E+04 0.106E-01 0.439E-01 0.549E+00 -.490E-03 -.160E-04 0.743E-02
-.709E+00 -.310E+02 -.262E+04 0.740E+00 0.310E+02 0.262E+04 -.285E-01 0.320E-01 0.959E+00 -.118E-02 0.869E-03 0.691E-02
-.102E+02 -.204E+02 -.262E+04 0.102E+02 0.204E+02 0.262E+04 0.377E-01 0.513E-03 0.977E+00 0.158E-02 -.241E-03 0.719E-02
-.473E+02 0.913E+02 -.278E+03 0.515E+02 -.986E+02 0.277E+03 -.396E+01 0.727E+01 0.867E+00 -.455E-04 -.352E-04 -.835E-03
-.485E+02 -.665E+02 -.252E+03 0.526E+02 0.724E+02 0.248E+03 -.388E+01 -.578E+01 0.414E+01 -.654E-04 -.294E-04 -.796E-03
-.341E+02 -.689E-01 -.316E+03 0.410E+02 0.527E+00 0.318E+03 -.687E+01 -.469E+00 -.192E+01 -.183E-03 -.165E-04 -.847E-03
0.563E+02 -.768E+02 -.326E+03 -.602E+02 0.839E+02 0.328E+03 0.385E+01 -.712E+01 -.171E+01 0.326E-05 -.974E-04 -.852E-03
0.153E+01 0.254E+02 -.170E+04 -.330E+02 -.186E+02 0.172E+04 0.310E+02 -.690E+01 -.217E+02 -.489E-03 -.159E-03 -.507E-02
0.142E+03 0.647E+02 -.186E+04 -.158E+03 -.102E+03 0.186E+04 0.159E+02 0.374E+02 0.596E+01 -.377E-03 -.243E-05 -.509E-02
-.316E+03 0.274E+02 -.142E+04 0.364E+03 -.286E+02 0.141E+04 -.479E+02 0.134E+01 0.105E+02 -.105E-03 -.140E-03 -.457E-02
0.133E+03 -.240E+03 -.141E+04 -.154E+03 0.281E+03 0.142E+04 0.214E+02 -.412E+02 -.165E+02 -.723E-04 -.154E-03 -.451E-02
0.989E+02 0.180E+03 -.145E+04 -.103E+03 -.187E+03 0.145E+04 0.450E+01 0.779E+01 -.140E+01 -.114E-03 -.144E-03 -.468E-02
-----------------------------------------------------------------------------------------------
-.139E+02 0.759E+01 0.217E+02 -.242E-12 -.284E-13 0.241E-10 0.139E+02 -.759E+01 -.227E+02 -.141E-02 -.759E-03 0.104E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08787 6.40202 29.04005 -0.006421 0.006492 -0.072347
9.70228 8.80186 29.03996 -0.000873 -0.004347 -0.075695
8.31676 6.40197 29.04036 0.005011 0.007648 -0.071863
6.93053 8.80218 29.03857 -0.003216 0.004354 -0.096472
12.47333 4.00097 29.03988 0.000538 0.000267 -0.053915
11.08675 1.60029 29.03809 -0.002352 0.004946 -0.087559
9.70220 4.00119 29.03855 -0.000094 -0.003621 -0.092329
2.77236 1.60070 29.03979 -0.002843 0.006713 -0.059939
15.24572 8.80342 29.03877 -0.002480 0.005372 -0.085283
13.85974 6.40272 29.04015 -0.003558 0.000948 -0.053679
12.47414 8.80229 29.03857 0.001391 0.003981 -0.087913
5.54488 6.40250 29.04057 -0.000819 0.003757 -0.057790
8.31760 1.60039 29.03831 0.002984 0.001587 -0.089192
6.93138 4.00117 29.04042 -0.000340 0.002143 -0.060438
5.54547 1.60048 29.04006 -0.002694 0.001369 -0.056736
4.15884 4.00141 29.03864 -0.005476 0.001528 -0.065130
12.47367 7.20015 2.27291 0.004168 -0.011091 -0.003155
11.08903 4.80183 2.27245 0.009163 -0.006067 -0.008651
9.70243 7.20117 2.27581 0.003425 -0.004799 0.020449
2.77579 4.79863 2.27954 0.010397 -0.011062 0.043341
5.54364 0.00022 2.27251 -0.003728 -0.003374 -0.006203
4.15758 2.40378 2.27828 -0.003156 0.003073 0.035750
2.77409 0.00059 2.27189 0.007199 0.001358 -0.014087
1.39223 2.40342 2.27588 0.033167 0.013186 0.016510
8.31675 4.80219 2.27227 0.001298 -0.005496 -0.011807
6.93142 7.20134 2.27262 0.000762 -0.003643 -0.002798
5.54138 4.79922 2.27761 -0.007136 -0.009722 0.021763
4.15871 7.19676 2.27460 0.000345 -0.029531 0.004457
9.70348 2.39912 2.27246 0.010288 -0.000280 -0.004821
8.31745 0.00114 2.27260 -0.000229 -0.002741 -0.010177
6.92667 2.40242 2.27402 -0.023003 0.007900 -0.001302
0.00104 0.00128 2.27198 0.012436 0.000461 -0.018671
5.53563 3.19875 4.53597 0.011122 -0.002604 0.077059
4.16114 5.58860 4.54240 0.004971 0.011943 0.082559
2.78584 3.20211 4.54904 -0.008376 -0.007923 0.081110
12.47485 5.59704 4.52444 -0.005377 0.000956 0.078257
6.93676 0.79695 4.51810 0.002234 0.001857 0.061404
11.09285 7.99682 4.52195 0.004771 0.005116 0.060118
4.16037 0.79189 4.52185 -0.000323 -0.002877 0.075086
13.86525 7.99737 4.51745 0.002152 0.003070 0.059085
9.70394 5.59326 4.52552 -0.001689 -0.007409 0.061474
8.32254 3.18977 4.51265 -0.006423 0.001619 0.061137
6.93487 5.59976 4.51929 0.005640 -0.000186 0.071074
11.09298 3.19340 4.51780 -0.005068 -0.001902 0.065768
8.31659 7.99652 4.52354 -0.007868 0.002546 0.059599
1.38690 0.79777 4.51708 -0.001495 -0.002583 0.061423
5.54312 8.00003 4.51555 -0.000380 0.000242 0.056221
9.70491 0.79507 4.52840 0.001732 0.001086 0.052098
6.95859 3.98687 6.78397 -0.007020 -0.008826 -0.059194
5.55779 1.56586 6.81177 -0.003139 0.005534 0.008046
4.16199 3.98110 6.87530 -0.010622 0.002172 -0.021496
8.32446 1.58514 6.83200 -0.002067 -0.000931 0.003599
5.56020 6.40761 6.81148 -0.010611 -0.005610 0.010795
15.24987 8.79146 6.82497 0.001475 0.002542 -0.001986
13.85305 6.40415 6.81841 0.005109 -0.005217 0.005497
12.48001 8.78777 6.82187 -0.001854 0.001430 -0.002270
2.76799 1.56718 6.81374 0.004391 0.009102 0.011152
12.45700 3.99092 6.81770 0.006781 -0.001971 0.003451
11.09033 1.58738 6.82443 -0.003282 -0.001147 0.003659
9.70969 3.98832 6.82676 0.001480 0.002875 0.001502
9.70643 8.78258 6.82302 -0.004410 0.000795 -0.004144
8.32450 6.39089 6.83649 -0.000850 0.000327 0.011859
6.93427 8.78823 6.82135 0.001083 -0.001773 -0.004705
11.08834 6.39092 6.82561 -0.000999 -0.001527 -0.004481
7.21345 3.37610 9.62017 0.197537 0.000992 -0.210644
7.22035 4.90373 9.22226 0.235739 0.066892 -0.289440
5.16943 4.13582 9.38914 0.000280 -0.009396 -0.149129
3.77570 4.89249 9.32503 -0.069226 0.007517 0.015143
6.73364 4.22022 9.73273 -0.469059 -0.077988 -0.291917
4.20625 4.03943 9.11870 -0.305595 -0.000438 0.020976
8.47001 4.49474 11.73875 -0.164657 0.108242 0.348938
6.44537 5.74670 12.51329 0.162697 -0.231578 -0.342770
7.04519 4.50267 12.04809 0.407039 0.153721 0.979769
-----------------------------------------------------------------------------------
total drift: -0.000244 0.000269 0.003500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3880903858 eV
energy without entropy= -455.3899729417 energy(sigma->0) = -455.38871790
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.203 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.215 7.203 7.794
4 0.376 0.215 7.203 7.794
5 0.375 0.215 7.203 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.794
8 0.375 0.215 7.203 7.793
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.794
12 0.375 0.215 7.203 7.793
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.204 7.794
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.840
26 0.367 0.275 7.198 7.840
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.201 7.841
29 0.367 0.276 7.196 7.838
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.842
32 0.366 0.275 7.197 7.838
33 0.366 0.275 7.197 7.838
34 0.366 0.274 7.197 7.836
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.839
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.199 7.839
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.377 0.223 7.215 7.816
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.167 7.761
52 0.376 0.216 7.204 7.795
53 0.375 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.157 0.619 0.352 2.128
66 1.148 0.632 0.348 2.128
67 1.140 0.738 0.339 2.217
68 1.170 0.624 0.350 2.143
69 0.147 0.645 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.155 0.624 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.524 0.692 0.109 1.325
--------------------------------------------------
tot 29.46 21.53 462.35 513.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 0.000 0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 -0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 -0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6036.999
User time (sec): 4897.599
System time (sec): 1139.400
Elapsed time (sec): 6042.737
Maximum memory used (kb): 220764.
Average memory used (kb): N/A
Minor page faults: 223832
Major page faults: 0
Voluntary context switches: 3791