iterations/neb2_max1_image05_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 23:28:09
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 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.80
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.80 26 2.80
23 2.80
5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.81
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.666 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80
18 2.80
8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.81
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.81
11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80
17 2.80
12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.80
13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80
22 2.81
16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.80
22 2.80
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 20 2.78
30 2.78 10 2.80 1 2.80 11 2.80
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 2.80 7 2.80
19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.76 28 2.77 35 2.77 18 2.77
17 2.78 16 2.80 5 2.81 10 2.81
21 0.500 1.000 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 2.78 15 2.80 2 2.80 11 2.80
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77
21 2.78 16 2.80 8 2.81 15 2.81
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.80 4 2.80
24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 14 2.80 3 2.80 7 2.80
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 2.80 12 2.80 4 2.80
27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 34 2.77 28 2.77 33 2.77 31 2.77 25 2.78
26 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.80 12 2.80 9 2.81
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 2.78 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 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 2.78
29 2.78 15 2.79 14 2.80 13 2.81
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 43 2.77 40 2.78 28 2.78
47 2.78 53 2.78 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.78 57 2.79 51 2.81
36 0.833 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 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 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 45 2.78
41 2.78 56 2.80 61 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 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 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 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.76 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 49 2.77 34 2.77 47 2.77
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.333 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 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 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 0.156- 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 2.80
48 0.834 0.083 0.156- 42 2.76 32 2.76 30 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 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 58 2.79 50 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 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 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 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 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 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 2.77 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 2.80 44 2.80
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 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.167 0.915 0.235- 53 2.75 57 2.75 54 2.77 61 2.77 62 2.77 59 2.77 45 2.79 47 2.80
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 36 2.80 41 2.80
38 2.81
65 0.479 0.353 0.329- 69 0.98 66 1.58 67 2.23
66 0.399 0.513 0.317- 69 0.99 65 1.58 67 2.23 49 2.62
67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.23 65 2.23 51 2.70
68 0.086 0.515 0.321- 70 0.98 67 1.59 51 2.65
69 0.390 0.440 0.334- 65 0.98 66 0.99
70 0.167 0.424 0.314- 68 0.98 67 1.01
71 0.533 0.467 0.405-
72 0.285 0.596 0.428-
73 0.407 0.465 0.416-
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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666369390 0.666623390 0.999409330
0.416499470 0.916490630 0.999399020
0.416491160 0.666629540 0.999403330
0.166428010 0.916603260 0.999280390
0.916430800 0.416514160 0.999478560
0.916334060 0.166521710 0.999305850
0.666490520 0.416504620 0.999298380
0.166398180 0.166572910 0.999467390
0.916336730 0.916759640 0.999313190
0.916360650 0.666672000 0.999452100
0.666458200 0.916591870 0.999313020
0.166422050 0.666666350 0.999432330
0.666646720 0.166484080 0.999302880
0.416553730 0.416533410 0.999435240
0.416554310 0.166487180 0.999460650
0.166430780 0.416555780 0.999404170
0.749916390 0.749616800 0.078391160
0.749942780 0.499914270 0.078366050
0.499898960 0.749780080 0.078537840
0.000393930 0.499473060 0.078796300
0.499710500 0.999795680 0.078380070
0.249460630 0.250272950 0.078743970
0.249987880 0.999892050 0.078332850
0.000371670 0.250281290 0.078606550
0.499841750 0.499966420 0.078308120
0.249936440 0.749864830 0.078333540
0.249572890 0.499578890 0.078613900
0.000154660 0.749173710 0.078434670
0.750143700 0.249646620 0.078357690
0.749882250 0.999971950 0.078348940
0.499196390 0.250070810 0.078429580
0.999788520 0.000036890 0.078293670
0.332367720 0.332980230 0.156309620
0.083944860 0.582059040 0.156514530
0.084263700 0.333408840 0.156917560
0.833404030 0.582769120 0.155955940
0.583833670 0.082903460 0.155700510
0.583824290 0.832752280 0.155820700
0.333700530 0.082324290 0.155883970
0.833808480 0.832852110 0.155645390
0.583744940 0.582327840 0.155919650
0.584295500 0.332041270 0.155452850
0.333591440 0.583153490 0.155670610
0.833980280 0.332441510 0.155714080
0.333369010 0.832746990 0.155853700
0.083265560 0.082991070 0.155676650
0.083016520 0.833162520 0.155544080
0.833653090 0.082711470 0.156015540
0.419595210 0.415121830 0.233312470
0.419226500 0.163157530 0.234623080
0.167479520 0.414665690 0.236801670
0.667861860 0.165069020 0.235268360
0.167432350 0.667289740 0.234483740
0.917279440 0.915637360 0.234982620
0.915598320 0.666976760 0.234779890
0.667619400 0.915215700 0.234903300
0.167668580 0.163244590 0.234755750
0.915394370 0.415561540 0.234845110
0.917249650 0.165240830 0.235016870
0.667631740 0.415330680 0.235082580
0.417734200 0.914654600 0.234948990
0.417663260 0.665461030 0.235420100
0.167460220 0.915229280 0.234857590
0.666934860 0.665538760 0.235030610
0.478778900 0.353174280 0.329387660
0.398591910 0.512971590 0.317000550
0.250942510 0.432788150 0.322640140
0.085802990 0.515104860 0.320801080
0.389800510 0.439811280 0.333647210
0.167167400 0.424385670 0.314139070
0.533114590 0.467421090 0.404990540
0.285441060 0.596020330 0.427918370
0.407227150 0.465074840 0.416117900
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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 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)
0.66636939 0.66662339 0.99940933
0.41649947 0.91649063 0.99939902
0.41649116 0.66662954 0.99940333
0.16642801 0.91660326 0.99928039
0.91643080 0.41651416 0.99947856
0.91633406 0.16652171 0.99930585
0.66649052 0.41650462 0.99929838
0.16639818 0.16657291 0.99946739
0.91633673 0.91675964 0.99931319
0.91636065 0.66667200 0.99945210
0.66645820 0.91659187 0.99931302
0.16642205 0.66666635 0.99943233
0.66664672 0.16648408 0.99930288
0.41655373 0.41653341 0.99943524
0.41655431 0.16648718 0.99946065
0.16643078 0.41655578 0.99940417
0.74991639 0.74961680 0.07839116
0.74994278 0.49991427 0.07836605
0.49989896 0.74978008 0.07853784
0.00039393 0.49947306 0.07879630
0.49971050 0.99979568 0.07838007
0.24946063 0.25027295 0.07874397
0.24998788 0.99989205 0.07833285
0.00037167 0.25028129 0.07860655
0.49984175 0.49996642 0.07830812
0.24993644 0.74986483 0.07833354
0.24957289 0.49957889 0.07861390
0.00015466 0.74917371 0.07843467
0.75014370 0.24964662 0.07835769
0.74988225 0.99997195 0.07834894
0.49919639 0.25007081 0.07842958
0.99978852 0.00003689 0.07829367
0.33236772 0.33298023 0.15630962
0.08394486 0.58205904 0.15651453
0.08426370 0.33340884 0.15691756
0.83340403 0.58276912 0.15595594
0.58383367 0.08290346 0.15570051
0.58382429 0.83275228 0.15582070
0.33370053 0.08232429 0.15588397
0.83380848 0.83285211 0.15564539
0.58374494 0.58232784 0.15591965
0.58429550 0.33204127 0.15545285
0.33359144 0.58315349 0.15567061
0.83398028 0.33244151 0.15571408
0.33336901 0.83274699 0.15585370
0.08326556 0.08299107 0.15567665
0.08301652 0.83316252 0.15554408
0.83365309 0.08271147 0.15601554
0.41959521 0.41512183 0.23331247
0.41922650 0.16315753 0.23462308
0.16747952 0.41466569 0.23680167
0.66786186 0.16506902 0.23526836
0.16743235 0.66728974 0.23448374
0.91727944 0.91563736 0.23498262
0.91559832 0.66697676 0.23477989
0.66761940 0.91521570 0.23490330
0.16766858 0.16324459 0.23475575
0.91539437 0.41556154 0.23484511
0.91724965 0.16524083 0.23501687
0.66763174 0.41533068 0.23508258
0.41773420 0.91465460 0.23494899
0.41766326 0.66546103 0.23542010
0.16746022 0.91522928 0.23485759
0.66693486 0.66553876 0.23503061
0.47877890 0.35317428 0.32938766
0.39859191 0.51297159 0.31700055
0.25094251 0.43278815 0.32264014
0.08580299 0.51510486 0.32080108
0.38980051 0.43981128 0.33364721
0.16716740 0.42438567 0.31413907
0.53311459 0.46742109 0.40499054
0.28544106 0.59602033 0.42791837
0.40722715 0.46507484 0.41611790
position of ions in cartesian coordinates (Angst):
11.08336416 6.40060916 29.03524971
9.69820790 8.79971871 29.03495018
8.31302332 6.40066821 29.03507540
6.92631500 8.80080013 29.03150370
12.46930199 3.99917613 29.03726101
11.08240881 1.59886436 29.03224337
9.69818623 3.99908453 29.03202635
2.76822856 1.59935596 29.03693650
15.24134484 8.80230162 29.03245661
13.85526172 6.40107589 29.03649228
12.47003655 8.80069077 29.03245168
5.54073617 6.40102164 29.03591792
8.31394165 1.59850306 29.03215708
6.92732164 3.99936096 29.03600246
5.54120931 1.59853282 29.03674068
4.15435753 3.99957574 29.03509980
12.46971121 7.19747346 2.27745213
11.08579031 4.79994537 2.27672262
9.69869811 7.19904119 2.28171354
2.77317138 4.79570908 2.28922242
11.08255764 9.59957523 2.27712994
4.15312062 2.40300499 2.28770211
8.31444216 9.60050053 2.27575808
1.39154248 2.40308507 2.28370973
8.31323430 4.80044609 2.27503962
6.92785847 7.19985493 2.27577813
5.53638024 4.79672521 2.28392326
4.15472167 7.19321911 2.27871620
9.70067170 2.39699126 2.27647974
13.85716395 9.60126770 2.27622554
6.92079545 2.40106414 2.27856832
11.08475979 0.00035420 2.27461981
5.53078690 3.19712201 4.54117118
4.15730343 5.58866142 4.54712431
2.78245843 3.20123732 4.55883331
12.47041855 5.59547928 4.53089593
6.93247667 0.79600064 4.52347507
11.08912208 7.99570184 4.52696688
4.15606497 0.79043972 4.52880502
13.86122519 7.99666037 4.52187370
9.70002699 5.59124231 4.52984161
8.31867991 3.18810655 4.51627995
6.93117711 5.59916982 4.52260640
11.08912880 3.19194947 4.52386931
8.31232013 7.99565105 4.52792561
1.38321378 0.79684183 4.52278188
5.53899059 7.99964078 4.51893040
9.70113530 0.79415724 4.53262745
6.95321720 3.98580762 6.77828956
5.55237787 1.56656306 6.81636594
4.15550718 3.98142797 6.87965923
8.31956947 1.58491631 6.83511288
5.55539300 6.40700714 6.81231778
15.24557526 8.79152601 6.82681144
13.84849926 6.40400205 6.82092165
12.47528193 8.78747742 6.82450701
2.76386299 1.56739897 6.82022032
12.45253040 3.99002951 6.82281645
11.08545937 1.58656595 6.82780649
9.70433115 3.98781290 6.82971552
9.70171929 8.78209000 6.82583441
8.31954070 6.38944871 6.83952129
6.93014242 8.78760781 6.82317902
11.08362088 6.39019504 6.82820567
7.26597771 3.39101592 9.56950538
7.26278097 4.92531571 9.20962998
5.18131395 4.15543144 9.37347366
3.80674718 4.94579838 9.32004454
6.75975108 4.22286429 9.69325557
4.20592896 4.07475472 9.12649709
8.50171354 4.48796090 11.76595125
6.46866535 5.72271126 12.43205997
7.09300577 4.46543329 12.08922788
--------------------------------------------------------------------------------------------------------
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 4759 (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) : 0.4216480E+04 (-0.2538200E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14402.200558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796300
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399911.18945153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70724229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00034290
eigenvalues EBANDS = 2458.26419862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.47990729 eV
energy without entropy = 4216.47956439 energy(sigma->0) = 4216.47979299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4322247E+04 (-0.3924130E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14402.200558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796300
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399911.18945153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70724229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00429957
eigenvalues EBANDS = -1863.97811602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.76704982 eV
energy without entropy = -105.76275025 energy(sigma->0) = -105.76561663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3214460E+03 (-0.3005813E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14402.200558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796300
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399911.18945153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70724229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01431317
eigenvalues EBANDS = -2185.44268258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21300364 eV
energy without entropy = -427.22731681 energy(sigma->0) = -427.21777470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8461038E+01 (-0.8363099E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14402.200558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796300
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399911.18945153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70724229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01487218
eigenvalues EBANDS = -2193.90427913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.67404118 eV
energy without entropy = -435.68891336 energy(sigma->0) = -435.67899857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2870067E+00 (-0.2863163E+00)
number of electron 674.0000013 magnetization 69.8797524
augmentation part 188.3691535 magnetization 53.6131361
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14402.200558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10017E+02 rms(broyden)= 0.10017E+02
rms(prec ) = 0.10091E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796300
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399911.18945153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70724229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01490000
eigenvalues EBANDS = -2194.19131362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.96104784 eV
energy without entropy = -435.97594785 energy(sigma->0) = -435.96601451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4870787E+02 (-0.1094829E+02)
number of electron 674.0000014 magnetization 66.9566549
augmentation part 199.4597583 magnetization 50.6941207
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.758648 electrons x Angstroem
Tr[quadrupol] -14387.812413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016838 eV
added-field ion interaction 15.971496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71604E+01 rms(broyden)= 0.71597E+01
rms(prec ) = 0.75987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.60684393
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399053.24225619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.79163926
PAW double counting = 52124.36744766 -50416.40122096
entropy T*S EENTRO = 0.02689042
eigenvalues EBANDS = -2934.60021166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.25317925 eV
energy without entropy = -387.28006967 energy(sigma->0) = -387.26214272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.3509034E+03 (-0.3769530E+02)
number of electron 674.0000013 magnetization 65.3183130
augmentation part 183.0568842 magnetization 46.1326462
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.013188 electrons x Angstroem
Tr[quadrupol] -14408.772202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.057835 eV
added-field ion interaction -144.534311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13936E+02 rms(broyden)= 0.13936E+02
rms(prec ) = 0.18510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.1141 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.06003895
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399974.95182549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32239944
PAW double counting = 56289.94646451 -54616.91407382
entropy T*S EENTRO = -0.01174471
eigenvalues EBANDS = -2159.80552516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.15657798 eV
energy without entropy = -738.14483326 energy(sigma->0) = -738.15266307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) : 0.2358140E+03 (-0.1163694E+02)
number of electron 674.0000014 magnetization 62.5756106
augmentation part 196.4620506 magnetization 50.2316420
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.769986 electrons x Angstroem
Tr[quadrupol] -14407.423897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.224473 eV
added-field ion interaction 83.109234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91240E+01 rms(broyden)= 0.91237E+01
rms(prec ) = 0.10539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.4475 0.3536 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.53694721
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399655.37589762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.74709290
PAW double counting = 58332.64393537 -56684.81671546
entropy T*S EENTRO = -0.01648871
eigenvalues EBANDS = -2447.25915479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.34259279 eV
energy without entropy = -502.32610409 energy(sigma->0) = -502.33709656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) : 0.1046563E+03 (-0.6931253E+01)
number of electron 674.0000014 magnetization 60.3781003
augmentation part 201.6424458 magnetization 47.5354721
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.293988 electrons x Angstroem
Tr[quadrupol] -14385.087354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002529 eV
added-field ion interaction 6.189208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49974E+01 rms(broyden)= 0.49973E+01
rms(prec ) = 0.62437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
1.7469 0.5677 0.4114 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.83886586
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399019.66645642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97939734
PAW double counting = 61013.35607749 -59394.44807790
entropy T*S EENTRO = 0.01593117
eigenvalues EBANDS = -2876.95968958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.68626374 eV
energy without entropy = -397.70219491 energy(sigma->0) = -397.69157413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.1692714E+01 (-0.4432385E+01)
number of electron 674.0000014 magnetization 58.7563247
augmentation part 200.3508282 magnetization 44.0406377
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.829186 electrons x Angstroem
Tr[quadrupol] -14401.713635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.097887 eV
added-field ion interaction -43.966710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49167E+01 rms(broyden)= 0.49162E+01
rms(prec ) = 0.68528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
1.9128 0.6877 0.1303 0.3494 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.58758874
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399452.15992436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84727461
PAW double counting = 61472.75829016 -59847.09487778
entropy T*S EENTRO = -0.02360469
eigenvalues EBANDS = -2402.49141228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37897730 eV
energy without entropy = -399.35537261 energy(sigma->0) = -399.37110907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.9331839E+01 (-0.2418700E+01)
number of electron 674.0000015 magnetization 56.9263510
augmentation part 199.6492283 magnetization 41.3945580
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.099421 electrons x Angstroem
Tr[quadrupol] -14413.287429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -3.279599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47194E+01 rms(broyden)= 0.47192E+01
rms(prec ) = 0.61752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.2160 0.7590 0.3945 0.3945 0.1348 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37229758
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399710.25464166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35599811
PAW double counting = 61945.89339041 -60321.25812644
entropy T*S EENTRO = 0.00343820
eigenvalues EBANDS = -2177.35718263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04713813 eV
energy without entropy = -390.05057633 energy(sigma->0) = -390.04828420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.1444463E+02 (-0.8166170E+00)
number of electron 674.0000014 magnetization 56.0357020
augmentation part 200.6056262 magnetization 40.7528350
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.604121 electrons x Angstroem
Tr[quadrupol] -14404.237526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010677 eV
added-field ion interaction 23.533162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27722E+01 rms(broyden)= 0.27714E+01
rms(prec ) = 0.34366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.0500 0.6836 0.6836 0.3403 0.3403 0.1329 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.17467036
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399510.43215530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29894977
PAW double counting = 62749.47955708 -61134.53953131
entropy T*S EENTRO = -0.00678414
eigenvalues EBANDS = -2377.77490405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60250929 eV
energy without entropy = -375.59572515 energy(sigma->0) = -375.60024791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10086
total energy-change (2. order) : 0.2273613E+00 (-0.2712436E+00)
number of electron 674.0000014 magnetization 55.4164528
augmentation part 200.9040625 magnetization 39.4663916
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.685980 electrons x Angstroem
Tr[quadrupol] -14400.927020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013767 eV
added-field ion interaction 18.535071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23353E+01 rms(broyden)= 0.23353E+01
rms(prec ) = 0.29996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.0527 0.5994 0.5994 0.3766 0.3766 0.3670 0.1336 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.17349023
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399439.14571865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79851614
PAW double counting = 62357.52809900 -60739.03670406
entropy T*S EENTRO = -0.00620919
eigenvalues EBANDS = -2446.88430980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.37514802 eV
energy without entropy = -375.36893883 energy(sigma->0) = -375.37307829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) : 0.7000537E+00 (-0.1169291E+00)
number of electron 674.0000014 magnetization 54.1694960
augmentation part 200.9299556 magnetization 38.2710498
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.642510 electrons x Angstroem
Tr[quadrupol] -14399.106159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012077 eV
added-field ion interaction 23.111581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15406E+01 rms(broyden)= 0.15406E+01
rms(prec ) = 0.18388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
2.0987 0.7051 0.7051 0.5906 0.3591 0.3591 0.1333 0.2103 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.75168960
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399395.35632297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00744343
PAW double counting = 62328.66352980 -60709.80095239
entropy T*S EENTRO = -0.01272435
eigenvalues EBANDS = -2493.12544575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.67509433 eV
energy without entropy = -374.66236998 energy(sigma->0) = -374.67085288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.3047915E+01 (-0.1134527E+00)
number of electron 674.0000014 magnetization 52.1408447
augmentation part 201.0166375 magnetization 36.0969238
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.611756 electrons x Angstroem
Tr[quadrupol] -14395.307243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010949 eV
added-field ion interaction 22.005320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11863E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.12981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
2.0665 0.8686 0.8686 0.5682 0.5682 0.3482 0.3482 0.1333 0.2002 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.64655753
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399325.66918403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91477222
PAW double counting = 62424.73065109 -60806.96326528
entropy T*S EENTRO = -0.00455549
eigenvalues EBANDS = -2560.57567369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72300934 eV
energy without entropy = -377.71845385 energy(sigma->0) = -377.72149084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10826
total energy-change (2. order) :-0.6201565E+01 (-0.1379864E+00)
number of electron 674.0000014 magnetization 49.9854634
augmentation part 200.9034290 magnetization 34.9662265
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.665354 electrons x Angstroem
Tr[quadrupol] -14393.765524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012951 eV
added-field ion interaction 19.962938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15824E+01 rms(broyden)= 0.15823E+01
rms(prec ) = 0.19533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
1.7756 1.0602 1.0602 0.7131 0.7131 0.3406 0.3406 0.3333 0.1334 0.2202
0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.60217295
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399314.70269669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.80501772
PAW double counting = 62386.13243761 -60767.41147054
entropy T*S EENTRO = -0.02332966
eigenvalues EBANDS = -2573.52439354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.92457385 eV
energy without entropy = -383.90124419 energy(sigma->0) = -383.91679730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.2864602E+01 (-0.1244043E+00)
number of electron 674.0000014 magnetization 47.8946011
augmentation part 200.5781280 magnetization 32.2954114
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.596406 electrons x Angstroem
Tr[quadrupol] -14395.038564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010406 eV
added-field ion interaction 16.114812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12100E+01 rms(broyden)= 0.12100E+01
rms(prec ) = 0.15340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
1.7203 1.7203 0.9311 0.7016 0.7016 0.5973 0.3420 0.3420 0.1333 0.2434
0.2072 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75659121
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399362.15170245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20167893
PAW double counting = 62229.51230366 -60607.99855401
entropy T*S EENTRO = -0.00728871
eigenvalues EBANDS = -2526.29989261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.78917568 eV
energy without entropy = -386.78188697 energy(sigma->0) = -386.78674611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.3424911E+01 (-0.9515331E-01)
number of electron 674.0000014 magnetization 44.7597270
augmentation part 200.3565615 magnetization 29.9087304
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.591219 electrons x Angstroem
Tr[quadrupol] -14396.173933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010226 eV
added-field ion interaction 15.974664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89989E+00 rms(broyden)= 0.89987E+00
rms(prec ) = 0.10957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.9609 1.9609 1.0044 0.6885 0.6885 0.6924 0.3483 0.3483 0.3319 0.1334
0.2324 0.2089 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.61662416
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399396.11069111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.58970728
PAW double counting = 62224.63274585 -60602.40981900
entropy T*S EENTRO = -0.01235979
eigenvalues EBANDS = -2493.71798201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.21408632 eV
energy without entropy = -390.20172653 energy(sigma->0) = -390.20996639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.4404196E+01 (-0.1055624E+00)
number of electron 674.0000014 magnetization 42.0309218
augmentation part 200.3432029 magnetization 28.0909193
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.645116 electrons x Angstroem
Tr[quadrupol] -14396.459852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012175 eV
added-field ion interaction 17.430946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68666E+00 rms(broyden)= 0.68665E+00
rms(prec ) = 0.79277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.0854 2.0854 0.7226 0.7226 0.9251 0.8366 0.5324 0.3480 0.3480 0.3290
0.1334 0.2335 0.2094 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.07095637
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399400.78340690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.34743978
PAW double counting = 62274.57695964 -60652.96441122
entropy T*S EENTRO = -0.01240203
eigenvalues EBANDS = -2491.05110649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.61828253 eV
energy without entropy = -394.60588050 energy(sigma->0) = -394.61414852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.2875664E+01 (-0.7355919E-01)
number of electron 674.0000014 magnetization 38.3765174
augmentation part 200.4167672 magnetization 25.4476675
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.691812 electrons x Angstroem
Tr[quadrupol] -14396.922933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014002 eV
added-field ion interaction 33.141486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65843E+00 rms(broyden)= 0.65842E+00
rms(prec ) = 0.74146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.1954 2.1954 1.0284 1.0284 0.7527 0.7527 0.4790 0.4790 0.3452 0.3452
0.1334 0.2992 0.2284 0.2087 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.77967016
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399389.99208712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.33286806
PAW double counting = 62275.93778254 -60654.81684781
entropy T*S EENTRO = -0.01733733
eigenvalues EBANDS = -2517.91568368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.49394688 eV
energy without entropy = -397.47660956 energy(sigma->0) = -397.48816778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.3147210E+01 (-0.1198085E+00)
number of electron 674.0000014 magnetization 35.4932213
augmentation part 200.4569111 magnetization 24.0058859
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.686445 electrons x Angstroem
Tr[quadrupol] -14397.151127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013785 eV
added-field ion interaction 34.932445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65233E+00 rms(broyden)= 0.65232E+00
rms(prec ) = 0.73044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.6704 2.0650 1.1760 1.1760 0.7335 0.7335 0.5772 0.5772 0.3456 0.3456
0.1334 0.3348 0.1863 0.2089 0.2366 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.57084503
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399384.54511249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.24413223
PAW double counting = 62236.49838764 -60615.51298587
entropy T*S EENTRO = -0.01687527
eigenvalues EBANDS = -2526.07723619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.64115661 eV
energy without entropy = -400.62428134 energy(sigma->0) = -400.63553152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.2379628E+01 (-0.7496648E-01)
number of electron 674.0000014 magnetization 30.4020647
augmentation part 200.3818270 magnetization 19.9499354
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.647712 electrons x Angstroem
Tr[quadrupol] -14397.490356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012274 eV
added-field ion interaction 31.028830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61439E+00 rms(broyden)= 0.61438E+00
rms(prec ) = 0.69709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
3.8964 2.1763 1.3897 1.3897 0.7135 0.7135 0.6946 0.6946 0.3465 0.3465
0.3980 0.1334 0.2930 0.2345 0.2081 0.1858 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.66874210
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399391.10377138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.58199912
PAW double counting = 62189.97082514 -60568.77033032
entropy T*S EENTRO = -0.01365653
eigenvalues EBANDS = -2516.55228112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.02078467 eV
energy without entropy = -403.00712815 energy(sigma->0) = -403.01623250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12582
total energy-change (2. order) :-0.4089047E+01 (-0.1748120E+00)
number of electron 674.0000014 magnetization 26.7170524
augmentation part 200.1695853 magnetization 18.2673881
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.485453 electrons x Angstroem
Tr[quadrupol] -14398.568037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006894 eV
added-field ion interaction 18.910513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71663E+00 rms(broyden)= 0.71662E+00
rms(prec ) = 0.87203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
4.9339 2.3010 1.4512 1.4512 0.7176 0.7176 0.7174 0.7174 0.4876 0.3463
0.3463 0.1334 0.3168 0.3168 0.2286 0.2091 0.1864 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.55580435
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399418.31685111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.65063850
PAW double counting = 62075.80592648 -60453.83693569
entropy T*S EENTRO = -0.02493699
eigenvalues EBANDS = -2479.14116540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.10983155 eV
energy without entropy = -407.08489456 energy(sigma->0) = -407.10151922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.1969171E+01 (-0.7890809E-01)
number of electron 674.0000014 magnetization 24.2916055
augmentation part 200.0454772 magnetization 17.6748631
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.324529 electrons x Angstroem
Tr[quadrupol] -14400.171735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003081 eV
added-field ion interaction 11.673538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75830E+00 rms(broyden)= 0.75830E+00
rms(prec ) = 0.92636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
5.0898 2.3406 1.4663 1.4663 0.7192 0.7192 0.7223 0.7223 0.4881 0.3463
0.3463 0.3173 0.3173 0.1334 0.2273 0.2095 0.1867 0.1913 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.32264271
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399446.40430585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19589293
PAW double counting = 61986.50381118 -60364.12535839
entropy T*S EENTRO = -0.02364366
eigenvalues EBANDS = -2444.74572998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07900274 eV
energy without entropy = -409.05535908 energy(sigma->0) = -409.07112152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.8791666E+00 (-0.2810856E-01)
number of electron 674.0000014 magnetization 23.8348307
augmentation part 199.9931204 magnetization 18.3151179
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.230476 electrons x Angstroem
Tr[quadrupol] -14402.034522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001554 eV
added-field ion interaction 17.917585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69572E+00 rms(broyden)= 0.69572E+00
rms(prec ) = 0.83909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
5.0811 2.3385 1.4651 1.4651 0.7194 0.7194 0.7223 0.7223 0.4922 0.3463
0.3463 0.3186 0.3186 0.1334 0.2271 0.2096 0.1868 0.1918 0.1348 0.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.56821653
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399466.43474942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45002027
PAW double counting = 61925.20834656 -60302.58758067
entropy T*S EENTRO = -0.02014431
eigenvalues EBANDS = -2431.33996661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95816935 eV
energy without entropy = -409.93802504 energy(sigma->0) = -409.95145458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.2247533E+00 (-0.2687471E-02)
number of electron 674.0000014 magnetization 23.6094926
augmentation part 199.9850099 magnetization 18.3084044
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.234657 electrons x Angstroem
Tr[quadrupol] -14402.542471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001611 eV
added-field ion interaction 23.143509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67444E+00 rms(broyden)= 0.67444E+00
rms(prec ) = 0.80555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
5.0951 2.3419 1.4664 1.4664 0.7185 0.7185 0.7227 0.7227 0.4911 0.3463
0.3463 0.2525 0.2525 0.3194 0.3194 0.1334 0.2271 0.2099 0.1955 0.1869
0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.79408390
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399470.18125233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22997628
PAW double counting = 61916.52241690 -60293.87730330
entropy T*S EENTRO = -0.01999609
eigenvalues EBANDS = -2432.84853633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18292268 eV
energy without entropy = -410.16292658 energy(sigma->0) = -410.17625731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.1468994E+00 (-0.7224110E-03)
number of electron 674.0000014 magnetization 23.7867160
augmentation part 199.9807441 magnetization 18.5994053
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.240879 electrons x Angstroem
Tr[quadrupol] -14402.674502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001697 eV
added-field ion interaction 25.913318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66891E+00 rms(broyden)= 0.66891E+00
rms(prec ) = 0.79561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
5.0769 2.3365 1.4657 1.4657 0.5378 0.7196 0.7196 0.7214 0.7214 0.4776
0.3463 0.3463 0.3095 0.3095 0.3136 0.3136 0.1334 0.2278 0.2095 0.1868
0.1941 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.56380668
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399471.59466974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08329915
PAW double counting = 61912.24873108 -60289.59599334
entropy T*S EENTRO = -0.01978825
eigenvalues EBANDS = -2434.21289601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32982212 eV
energy without entropy = -410.31003387 energy(sigma->0) = -410.32322604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.3766140E-01 (-0.1602768E-03)
number of electron 674.0000014 magnetization 24.7657075
augmentation part 199.9804530 magnetization 19.4884190
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.262068 electrons x Angstroem
Tr[quadrupol] -14402.764836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002009 eV
added-field ion interaction 29.756634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64839E+00 rms(broyden)= 0.64839E+00
rms(prec ) = 0.76310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
4.9479 2.3265 1.7176 1.4578 1.4578 0.7250 0.7250 0.7291 0.7291 0.5217
0.5217 0.4514 0.3464 0.3464 0.3165 0.3165 0.1334 0.2234 0.2234 0.2084
0.1879 0.1851 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.40681054
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399471.19905770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09792132
PAW double counting = 61915.64008974 -60292.98984967
entropy T*S EENTRO = -0.02113429
eigenvalues EBANDS = -2438.42462898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29216072 eV
energy without entropy = -410.27102643 energy(sigma->0) = -410.28511596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11936
total energy-change (2. order) : 0.1690465E+00 (-0.1395247E-02)
number of electron 674.0000014 magnetization 27.6619994
augmentation part 199.9862698 magnetization 21.8523809
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.302940 electrons x Angstroem
Tr[quadrupol] -14402.636362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002685 eV
added-field ion interaction 35.301317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62400E+00 rms(broyden)= 0.62400E+00
rms(prec ) = 0.73086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
5.6894 4.8133 2.3638 1.4585 1.4585 0.7362 0.7362 0.8087 0.8087 0.7402
0.7402 0.5819 0.3463 0.3463 0.3710 0.3710 0.1334 0.2926 0.2492 0.2295
0.2090 0.1862 0.1891 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.95081764
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399467.30328033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.25369322
PAW double counting = 61928.26051899 -60305.58875212
entropy T*S EENTRO = -0.02378103
eigenvalues EBANDS = -2447.87001888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12311420 eV
energy without entropy = -410.09933318 energy(sigma->0) = -410.11518720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16668
total energy-change (2. order) : 0.1697689E-01 (-0.1473693E-01)
number of electron 674.0000014 magnetization 31.7571390
augmentation part 200.0268914 magnetization 24.2421944
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.333360 electrons x Angstroem
Tr[quadrupol] -14401.671834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003251 eV
added-field ion interaction 38.846066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72953E+00 rms(broyden)= 0.72953E+00
rms(prec ) = 0.88622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
7.5821 6.1471 2.3857 1.4567 1.4567 0.9248 0.9248 0.7297 0.7297 0.7227
0.7227 0.5950 0.3463 0.3463 0.3953 0.3953 0.1334 0.2910 0.2732 0.2301
0.2353 0.2090 0.1862 0.1889 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.49500079
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399454.57092952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67295474
PAW double counting = 61929.89707292 -60307.13678021
entropy T*S EENTRO = -0.02061005
eigenvalues EBANDS = -2464.64053427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10613731 eV
energy without entropy = -410.08552726 energy(sigma->0) = -410.09926729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17318
total energy-change (2. order) : 0.8109584E+00 (-0.2224540E-01)
number of electron 674.0000014 magnetization 34.7510902
augmentation part 200.0383821 magnetization 25.3728634
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.402496 electrons x Angstroem
Tr[quadrupol] -14400.797879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004739 eV
added-field ion interaction 46.902388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75395E+00 rms(broyden)= 0.75394E+00
rms(prec ) = 0.90071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
8.9812 6.0200 2.4015 1.4580 1.4580 0.9638 0.9638 0.7286 0.7286 0.7214
0.7214 0.5778 0.3463 0.3463 0.4028 0.4028 0.2897 0.2897 0.1334 0.2365
0.2307 0.2090 0.1861 0.1890 0.1652 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.54983445
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399441.80057880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95076852
PAW double counting = 61946.32586635 -60323.57968758
entropy T*S EENTRO = -0.01246316
eigenvalues EBANDS = -2485.92660698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29517889 eV
energy without entropy = -409.28271573 energy(sigma->0) = -409.29102451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15073
total energy-change (2. order) : 0.5438085E+00 (-0.5051974E-02)
number of electron 674.0000014 magnetization 23.5747018
augmentation part 200.0318913 magnetization 13.4841632
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.476772 electrons x Angstroem
Tr[quadrupol] -14400.120224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006650 eV
added-field ion interaction 55.557673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81950E+00 rms(broyden)= 0.81950E+00
rms(prec ) = 0.94948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
7.8589 3.2435 2.2873 1.5275 1.4868 1.4868 0.9123 0.9123 0.7289 0.7289
0.6724 0.6724 0.6772 0.5036 0.3463 0.3463 0.3837 0.1334 0.3176 0.2938
0.2459 0.2298 0.2090 0.1861 0.1887 0.1946 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.20320837
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399429.51152789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.71150759
PAW double counting = 61973.44518193 -60350.70506154
entropy T*S EENTRO = -0.00817787
eigenvalues EBANDS = -2507.08418927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75137037 eV
energy without entropy = -408.74319250 energy(sigma->0) = -408.74864441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17733
total energy-change (2. order) :-0.2679606E+01 (-0.6827056E-01)
number of electron 674.0000014 magnetization 15.1100665
augmentation part 199.9879716 magnetization 9.0508324
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.103593 electrons x Angstroem
Tr[quadrupol] -14403.165138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction 7.126245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62780E+00 rms(broyden)= 0.62778E+00
rms(prec ) = 0.70517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
10.0600 2.9578 2.9578 2.2053 1.5422 1.5422 1.0318 1.0318 0.7285 0.7285
0.6213 0.6213 0.6397 0.6397 0.3463 0.3463 0.4016 0.3720 0.1334 0.3012
0.2845 0.2463 0.2296 0.2090 0.1663 0.1862 0.1894 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77811648
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399493.88773137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41942750
PAW double counting = 61871.26263582 -60248.54133098
entropy T*S EENTRO = -0.02459700
eigenvalues EBANDS = -2393.63518547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43097671 eV
energy without entropy = -411.40637971 energy(sigma->0) = -411.42277771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17698
total energy-change (2. order) :-0.2236332E+01 (-0.4445625E-01)
number of electron 674.0000014 magnetization 6.1773794
augmentation part 199.8780367 magnetization 3.7176537
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105733 electrons x Angstroem
Tr[quadrupol] -14407.431900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -4.749708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60793E+00 rms(broyden)= 0.60789E+00
rms(prec ) = 0.64735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
11.9544 3.1777 3.1777 2.2239 1.5744 1.5744 1.0661 1.0661 0.7288 0.7288
0.6513 0.6513 0.5727 0.5727 0.4513 0.3463 0.3463 0.3565 0.3293 0.1334
0.2884 0.2519 0.2422 0.2297 0.2090 0.1663 0.1893 0.1862 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.90215053
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399557.85241854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15975494
PAW double counting = 61817.64121040 -60194.97349123
entropy T*S EENTRO = 0.00568340
eigenvalues EBANDS = -2317.74788691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66730911 eV
energy without entropy = -413.67299251 energy(sigma->0) = -413.66920358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17280
total energy-change (2. order) :-0.2117112E+01 (-0.3339267E-01)
number of electron 674.0000014 magnetization 3.5325371
augmentation part 199.8643815 magnetization 2.4869032
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.330544 electrons x Angstroem
Tr[quadrupol] -14410.718855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003196 eV
added-field ion interaction -23.724613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52397E+00 rms(broyden)= 0.52396E+00
rms(prec ) = 0.66571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
12.7963 3.1239 3.1239 2.1968 1.5991 1.5991 1.0399 1.0399 0.7289 0.7289
0.6337 0.6337 0.5644 0.5644 0.4754 0.3463 0.3463 0.1334 0.3316 0.3316
0.2770 0.2770 0.2823 0.2477 0.2295 0.2090 0.1662 0.1862 0.1893 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.92437662
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399606.94251033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17354983
PAW double counting = 61735.86927738 -60113.06806156
entropy T*S EENTRO = 0.00956957
eigenvalues EBANDS = -2249.94831083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78442102 eV
energy without entropy = -415.79399059 energy(sigma->0) = -415.78761087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14874
total energy-change (2. order) : 0.3304126E+00 (-0.3930150E-02)
number of electron 674.0000014 magnetization 3.3518222
augmentation part 199.8784954 magnetization 2.8749259
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.451817 electrons x Angstroem
Tr[quadrupol] -14411.947374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005972 eV
added-field ion interaction -21.644430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46832E+00 rms(broyden)= 0.46832E+00
rms(prec ) = 0.58605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
13.0612 3.0914 3.0914 2.1649 1.6136 1.6136 1.0067 1.0067 0.7288 0.7288
0.6272 0.6272 0.6101 0.6101 0.3988 0.3988 0.4620 0.3463 0.3463 0.3584
0.3217 0.1334 0.2901 0.2457 0.2293 0.2293 0.2090 0.1663 0.1892 0.1862
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.00178391
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399615.49265658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41005154
PAW double counting = 61725.74516584 -60103.08721117
entropy T*S EENTRO = 0.00765234
eigenvalues EBANDS = -2243.23648261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45400843 eV
energy without entropy = -415.46166076 energy(sigma->0) = -415.45655920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11686
total energy-change (2. order) :-0.7977808E-01 (-0.6964117E-03)
number of electron 674.0000014 magnetization 4.4031546
augmentation part 199.8923091 magnetization 4.0152027
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.473055 electrons x Angstroem
Tr[quadrupol] -14412.269272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006547 eV
added-field ion interaction -17.016154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43096E+00 rms(broyden)= 0.43095E+00
rms(prec ) = 0.53820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
14.2116 3.1448 3.1448 2.0484 1.6859 1.6859 1.1773 1.1773 0.8370 0.8370
0.7313 0.7313 0.6315 0.6315 0.5639 0.5639 0.4741 0.3463 0.3463 0.3823
0.3343 0.1334 0.2943 0.2677 0.2472 0.2296 0.2090 0.1893 0.1863 0.1860
0.1662 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.62948494
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399612.10034799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27196501
PAW double counting = 61739.91468707 -60117.42877058
entropy T*S EENTRO = 0.00611585
eigenvalues EBANDS = -2251.02460912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53378651 eV
energy without entropy = -415.53990236 energy(sigma->0) = -415.53582513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15434
total energy-change (2. order) :-0.5089904E+00 (-0.6106556E-02)
number of electron 674.0000014 magnetization 2.9196737
augmentation part 199.9416412 magnetization 2.4120957
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.465339 electrons x Angstroem
Tr[quadrupol] -14411.557936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006335 eV
added-field ion interaction -13.961796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35572E+00 rms(broyden)= 0.35572E+00
rms(prec ) = 0.44974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
17.2874 3.0344 3.0344 2.0466 2.0466 1.5658 1.3654 1.3654 0.9276 0.9276
0.7303 0.7303 0.5362 0.5362 0.5820 0.5820 0.5806 0.3463 0.3463 0.3923
0.3923 0.1334 0.3131 0.2946 0.2507 0.2507 0.2297 0.2090 0.1893 0.1862
0.1859 0.1661 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68405491
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399587.65196870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58471567
PAW double counting = 61804.18692681 -60182.29892090
entropy T*S EENTRO = 0.00607261
eigenvalues EBANDS = -2277.75134560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04277691 eV
energy without entropy = -416.04884952 energy(sigma->0) = -416.04480111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15529
total energy-change (2. order) :-0.3590661E+00 (-0.5841927E-02)
number of electron 674.0000014 magnetization 2.1358935
augmentation part 200.0235961 magnetization 1.9321904
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.515798 electrons x Angstroem
Tr[quadrupol] -14411.594611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007783 eV
added-field ion interaction -13.936800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27889E+00 rms(broyden)= 0.27889E+00
rms(prec ) = 0.34994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
19.0446 2.9356 2.9356 2.2648 2.2648 1.4045 1.4045 1.3327 0.9522 0.9522
0.7299 0.7299 0.6770 0.6770 0.6321 0.5215 0.5215 0.4549 0.3463 0.3463
0.3808 0.3429 0.1334 0.3020 0.2892 0.2463 0.2463 0.2297 0.2090 0.1893
0.1860 0.1863 0.1666 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.70760220
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399569.05225707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96323345
PAW double counting = 61832.43218399 -60211.10955434
entropy T*S EENTRO = 0.00426466
eigenvalues EBANDS = -2295.54500423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40184303 eV
energy without entropy = -416.40610769 energy(sigma->0) = -416.40326458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13028
total energy-change (2. order) :-0.2117887E+00 (-0.1534189E-02)
number of electron 674.0000014 magnetization 1.8386150
augmentation part 200.0545671 magnetization 1.7549525
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.506832 electrons x Angstroem
Tr[quadrupol] -14411.353438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007515 eV
added-field ion interaction -12.182313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22340E+00 rms(broyden)= 0.22340E+00
rms(prec ) = 0.27816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
20.0910 2.8386 2.8386 2.3621 2.3621 1.4819 1.4819 1.3141 0.9852 0.9852
0.7304 0.7304 0.7367 0.7367 0.6269 0.5265 0.5265 0.4695 0.3463 0.3463
0.3916 0.3916 0.3282 0.1334 0.2962 0.2732 0.2455 0.2090 0.2298 0.2329
0.1893 0.1860 0.1863 0.1667 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.46235802
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399555.48511465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60933226
PAW double counting = 61838.75572746 -60217.61076095
entropy T*S EENTRO = 0.00436162
eigenvalues EBANDS = -2310.54722376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61363170 eV
energy without entropy = -416.61799332 energy(sigma->0) = -416.61508558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) :-0.1804245E+00 (-0.8592180E-03)
number of electron 674.0000014 magnetization 1.3953914
augmentation part 200.0690425 magnetization 1.3340676
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.471517 electrons x Angstroem
Tr[quadrupol] -14410.822226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006504 eV
added-field ion interaction -11.333492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19035E+00 rms(broyden)= 0.19035E+00
rms(prec ) = 0.23816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
21.0407 2.7385 2.7385 2.4315 2.4315 1.5394 1.5394 1.3741 1.0243 1.0243
0.7308 0.7308 0.7653 0.7653 0.5307 0.5307 0.5447 0.5122 0.5122 0.3463
0.3463 0.3847 0.3524 0.1334 0.3006 0.2875 0.2466 0.2466 0.2297 0.2090
0.2001 0.1894 0.1860 0.1863 0.1665 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.31218913
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399540.41360571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34026493
PAW double counting = 61845.32692973 -60224.24488555
entropy T*S EENTRO = 0.00333271
eigenvalues EBANDS = -2326.31596971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79405617 eV
energy without entropy = -416.79738888 energy(sigma->0) = -416.79516707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.1033398E+00 (-0.4977791E-03)
number of electron 674.0000014 magnetization 0.8401072
augmentation part 200.0794864 magnetization 0.8477837
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.442303 electrons x Angstroem
Tr[quadrupol] -14410.449132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005723 eV
added-field ion interaction -10.631281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18271E+00 rms(broyden)= 0.18270E+00
rms(prec ) = 0.23445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
21.8752 2.6738 2.6738 2.4875 2.4875 1.5354 1.5354 1.5475 1.0263 1.0263
0.7310 0.7310 0.8200 0.8200 0.5833 0.5833 0.5350 0.5350 0.5342 0.3463
0.3463 0.3882 0.3882 0.1334 0.3175 0.2948 0.2750 0.2296 0.2424 0.2424
0.2090 0.1894 0.1860 0.1863 0.1664 0.1655 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01518116
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399528.96937989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18609752
PAW double counting = 61844.52818218 -60223.43465745
entropy T*S EENTRO = 0.00314351
eigenvalues EBANDS = -2338.42365131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89739599 eV
energy without entropy = -416.90053950 energy(sigma->0) = -416.89844382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.1977591E-01 (-0.4278838E-03)
number of electron 674.0000014 magnetization 0.6296760
augmentation part 200.0923397 magnetization 0.7375724
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.420487 electrons x Angstroem
Tr[quadrupol] -14409.485679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005173 eV
added-field ion interaction -21.398133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17307E+00 rms(broyden)= 0.17307E+00
rms(prec ) = 0.22200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
22.3279 2.6586 2.6586 2.5925 2.5925 1.8848 1.5001 1.5001 1.0051 1.0051
0.9498 0.9498 0.7304 0.7304 0.6719 0.6719 0.5366 0.5366 0.5611 0.4584
0.3463 0.3463 0.3796 0.3499 0.1334 0.3058 0.2923 0.2651 0.2445 0.2297
0.2374 0.2090 0.1894 0.1860 0.1863 0.1663 0.1684 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.24887998
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399514.37998364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10562949
PAW double counting = 61838.87170759 -60217.72299314
entropy T*S EENTRO = 0.00300502
eigenvalues EBANDS = -2342.24110550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91717190 eV
energy without entropy = -416.92017691 energy(sigma->0) = -416.91817357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.5716707E-01 (-0.7346892E-03)
number of electron 674.0000014 magnetization 1.0756823
augmentation part 200.1137045 magnetization 1.2046947
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.359022 electrons x Angstroem
Tr[quadrupol] -14408.687294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003771 eV
added-field ion interaction -13.985475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15016E+00 rms(broyden)= 0.15016E+00
rms(prec ) = 0.19107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
22.2739 2.6712 2.6712 2.7625 2.7625 2.1319 1.5287 1.5287 1.0158 1.0158
1.0205 1.0205 0.7302 0.7302 0.7011 0.7011 0.5337 0.5337 0.5703 0.4944
0.3463 0.3463 0.3832 0.3832 0.3392 0.1334 0.3009 0.2884 0.2617 0.2458
0.2090 0.2297 0.2355 0.1894 0.1860 0.1863 0.1663 0.1680 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.66293961
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399487.19515822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95251315
PAW double counting = 61839.07169369 -60217.88175027
entropy T*S EENTRO = 0.00293880
eigenvalues EBANDS = -2376.78520402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97433897 eV
energy without entropy = -416.97727776 energy(sigma->0) = -416.97531856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12718
total energy-change (2. order) :-0.1135943E+00 (-0.1219984E-02)
number of electron 674.0000014 magnetization 1.4676689
augmentation part 200.1374197 magnetization 1.4617206
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.254230 electrons x Angstroem
Tr[quadrupol] -14407.021486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001891 eV
added-field ion interaction -8.386330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10312E+00 rms(broyden)= 0.10311E+00
rms(prec ) = 0.13076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
22.1391 2.6745 2.6745 2.8504 2.8504 2.3874 1.5610 1.5610 1.0197 1.0197
1.0901 1.0901 0.7304 0.7304 0.7134 0.7134 0.5931 0.5931 0.5337 0.5337
0.4933 0.3463 0.3463 0.3788 0.3707 0.1334 0.3133 0.2963 0.2905 0.2569
0.2465 0.2090 0.2297 0.2342 0.1894 0.1860 0.1863 0.1662 0.1679 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26396545
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399447.31657413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72477640
PAW double counting = 61852.81027909 -60231.63364508
entropy T*S EENTRO = 0.00218588
eigenvalues EBANDS = -2422.13660921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08793331 eV
energy without entropy = -417.09011919 energy(sigma->0) = -417.08866194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) :-0.1268089E+00 (-0.8224350E-03)
number of electron 674.0000014 magnetization 1.3880533
augmentation part 200.1552097 magnetization 1.2487023
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.163478 electrons x Angstroem
Tr[quadrupol] -14405.525932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000782 eV
added-field ion interaction -5.880438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79145E-01 rms(broyden)= 0.79142E-01
rms(prec ) = 0.97644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
22.2404 2.6770 2.6770 3.0987 2.7022 2.7022 1.5896 1.5896 1.1911 1.0275
1.0275 1.0807 0.7305 0.7305 0.7758 0.7758 0.6425 0.6425 0.5333 0.5333
0.4921 0.3463 0.3463 0.4126 0.3701 0.3465 0.1334 0.3135 0.2966 0.2801
0.2506 0.2489 0.2090 0.2297 0.2346 0.1894 0.1860 0.1863 0.1662 0.1679
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77096568
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399414.23122022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51907275
PAW double counting = 61865.65660601 -60244.51122648
entropy T*S EENTRO = 0.00167618
eigenvalues EBANDS = -2457.61830448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21474226 eV
energy without entropy = -417.21641843 energy(sigma->0) = -417.21530098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12127
total energy-change (2. order) :-0.1090530E+00 (-0.8185621E-03)
number of electron 674.0000014 magnetization 1.0075719
augmentation part 200.1781661 magnetization 0.8243605
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.072596 electrons x Angstroem
Tr[quadrupol] -14404.012617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -2.611326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59827E-01 rms(broyden)= 0.59824E-01
rms(prec ) = 0.72745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
22.4171 3.7298 2.6824 2.6824 2.6180 2.6180 1.6331 1.6331 1.1819 1.1819
1.0265 1.0265 0.9095 0.9095 0.7304 0.7304 0.6723 0.6723 0.5336 0.5336
0.5262 0.5262 0.3463 0.3463 0.3753 0.3753 0.1334 0.3339 0.3018 0.2900
0.2697 0.2090 0.2475 0.2475 0.2297 0.2343 0.1894 0.1860 0.1863 0.1662
0.1679 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04070542
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399379.05893533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32472700
PAW double counting = 61872.23799561 -60251.11927256
entropy T*S EENTRO = 0.00175283
eigenvalues EBANDS = -2495.94845657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32379529 eV
energy without entropy = -417.32554812 energy(sigma->0) = -417.32437957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.1013297E+00 (-0.5999782E-03)
number of electron 674.0000014 magnetization 0.7649935
augmentation part 200.1953818 magnetization 0.6202933
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.011279 electrons x Angstroem
Tr[quadrupol] -14402.896628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.372055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45600E-01 rms(broyden)= 0.45598E-01
rms(prec ) = 0.55698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
22.3436 5.0155 2.6838 2.6838 2.7735 2.3109 2.3109 1.3902 1.3902 1.4096
0.9887 0.9887 0.7304 0.7304 0.8241 0.8241 0.7303 0.7303 0.5335 0.5335
0.6122 0.5537 0.3463 0.3463 0.4228 0.3731 0.3731 0.1334 0.3140 0.2991
0.2901 0.2635 0.2090 0.2448 0.2448 0.2297 0.2342 0.1894 0.1860 0.1863
0.1679 0.1662 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28012750
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399353.08111753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15932878
PAW double counting = 61876.35418261 -60255.28607091
entropy T*S EENTRO = 0.00174435
eigenvalues EBANDS = -2524.05100809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42512499 eV
energy without entropy = -417.42686934 energy(sigma->0) = -417.42570644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12193
total energy-change (2. order) :-0.8721083E-01 (-0.8393299E-03)
number of electron 674.0000014 magnetization 0.6259283
augmentation part 200.2100506 magnetization 0.4963001
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062423 electrons x Angstroem
Tr[quadrupol] -14401.466461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.059171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33955E-01 rms(broyden)= 0.33952E-01
rms(prec ) = 0.38802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
22.2492 7.1238 2.6858 2.6858 2.5662 2.5662 2.4807 1.4728 1.4728 1.2137
0.9857 0.9857 1.0284 0.7304 0.7304 0.8236 0.8236 0.6803 0.6803 0.5332
0.5332 0.5476 0.5476 0.3463 0.3463 0.3832 0.3832 0.3499 0.1334 0.3130
0.2965 0.2898 0.2597 0.2090 0.2297 0.2437 0.2437 0.2341 0.1894 0.1860
0.1863 0.1679 0.1662 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71124256
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399322.28648452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01273544
PAW double counting = 61889.77215157 -60268.81539441
entropy T*S EENTRO = 0.00135573
eigenvalues EBANDS = -2557.10563048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51233582 eV
energy without entropy = -417.51369155 energy(sigma->0) = -417.51278773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.6156439E-01 (-0.5362591E-03)
number of electron 674.0000014 magnetization -0.2084073
augmentation part 200.2124946 magnetization -0.3155002
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.097886 electrons x Angstroem
Tr[quadrupol] -14400.560853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 3.228988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39124E-01 rms(broyden)= 0.39122E-01
rms(prec ) = 0.42010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
23.0825 4.8436 2.5417 2.5417 2.6348 2.6348 1.4904 1.4904 0.9844 0.9844
0.9042 0.9042 0.7591 0.7591 0.5194 0.5194 0.5858 0.5858 0.5366 0.5366
0.4663 0.3670 0.3670 0.3562 0.1404 0.3143 0.3045 0.2952 0.2721 0.2600
0.2241 0.2464 0.2398 0.2344 0.1633 0.1633 0.1671 0.1862 0.1888 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88089328
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399303.62933166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92399038
PAW double counting = 61899.07411164 -60278.18881056
entropy T*S EENTRO = 0.00111492
eigenvalues EBANDS = -2576.83355653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57390021 eV
energy without entropy = -417.57501513 energy(sigma->0) = -417.57427185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.3235653E-01 (-0.7975152E-03)
number of electron 674.0000014 magnetization -0.0578567
augmentation part 200.1982888 magnetization 0.0492291
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.011861 electrons x Angstroem
Tr[quadrupol] -14401.665196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.426639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37090E-01 rms(broyden)= 0.37087E-01
rms(prec ) = 0.40766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
22.8177 6.1031 2.5306 2.5306 2.7946 2.4348 1.6126 1.6126 0.9853 0.9853
1.0556 1.0556 0.8306 0.7400 0.7400 0.4948 0.4948 0.5285 0.5285 0.5487
0.5487 0.3838 0.3838 0.3695 0.1546 0.1546 0.3227 0.3106 0.1640 0.1671
0.2963 0.1862 0.1894 0.1890 0.2701 0.2701 0.2241 0.2340 0.2507 0.2390
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07882064
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399328.19405962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93491463
PAW double counting = 61886.27910401 -60265.38921392
entropy T*S EENTRO = 0.00146292
eigenvalues EBANDS = -2549.51497370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60625674 eV
energy without entropy = -417.60771967 energy(sigma->0) = -417.60674439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11034
total energy-change (2. order) :-0.4392811E-01 (-0.2522370E-03)
number of electron 674.0000014 magnetization -0.0791219
augmentation part 200.1924270 magnetization -0.0107927
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.030576 electrons x Angstroem
Tr[quadrupol] -14401.160990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.099825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24398E-01 rms(broyden)= 0.24398E-01
rms(prec ) = 0.28861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
22.7630 7.5624 2.5335 2.5335 2.9408 2.1197 1.6342 1.6342 1.4607 0.9840
0.9840 1.0188 1.0188 0.7295 0.7295 0.4976 0.4976 0.5476 0.5476 0.5863
0.5247 0.5247 0.3822 0.3759 0.3759 0.1563 0.1563 0.3219 0.3072 0.2960
0.2798 0.1641 0.1671 0.1862 0.1891 0.1894 0.2241 0.2612 0.2342 0.2371
0.2498 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75198332
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399319.49807268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90095499
PAW double counting = 61889.14360725 -60268.22615776
entropy T*S EENTRO = 0.00130369
eigenvalues EBANDS = -2558.92149196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65018485 eV
energy without entropy = -417.65148854 energy(sigma->0) = -417.65061941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.3675417E-01 (-0.1065768E-03)
number of electron 674.0000014 magnetization -0.2195925
augmentation part 200.1882572 magnetization -0.1578423
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.032484 electrons x Angstroem
Tr[quadrupol] -14400.977291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.168469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22443E-01 rms(broyden)= 0.22442E-01
rms(prec ) = 0.27785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
22.8568 8.3907 2.9594 2.5239 2.5239 2.0416 2.0416 1.5160 1.5160 0.9804
0.9804 1.0416 1.0416 0.7341 0.7341 0.5103 0.5103 0.6565 0.5516 0.5516
0.5562 0.5562 0.3865 0.3799 0.3799 0.3570 0.1580 0.1580 0.3195 0.3011
0.2971 0.1641 0.1672 0.1862 0.1895 0.1891 0.2677 0.2677 0.2241 0.2340
0.2372 0.2493 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82062405
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399316.67596032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87265749
PAW double counting = 61887.84741322 -60266.89940045
entropy T*S EENTRO = 0.00129635
eigenvalues EBANDS = -2561.85125766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68693902 eV
energy without entropy = -417.68823537 energy(sigma->0) = -417.68737114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.2209452E-01 (-0.6320384E-04)
number of electron 674.0000014 magnetization -0.2337701
augmentation part 200.1884268 magnetization -0.1538376
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.024984 electrons x Angstroem
Tr[quadrupol] -14400.919618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.898677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21564E-01 rms(broyden)= 0.21563E-01
rms(prec ) = 0.23753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
22.7415 9.1879 2.5392 2.5392 2.9160 2.0528 2.0528 1.5810 1.5810 1.1189
1.1189 0.9848 0.9848 0.7803 0.7803 0.7471 0.5124 0.5124 0.6409 0.5392
0.4998 0.4998 0.4958 0.3922 0.3922 0.3726 0.1688 0.1688 0.3234 0.1641
0.1673 0.1862 0.1911 0.1892 0.3073 0.2967 0.2891 0.2620 0.2620 0.2226
0.2467 0.2467 0.2337 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55084491
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399315.49960649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84717697
PAW double counting = 61884.55306366 -60263.58778302
entropy T*S EENTRO = 0.00132492
eigenvalues EBANDS = -2562.77174280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70903354 eV
energy without entropy = -417.71035846 energy(sigma->0) = -417.70947518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.3073703E-01 (-0.6351187E-04)
number of electron 674.0000014 magnetization -0.2211659
augmentation part 200.1897687 magnetization -0.1447159
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.018099 electrons x Angstroem
Tr[quadrupol] -14400.849717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.705026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17416E-01 rms(broyden)= 0.17416E-01
rms(prec ) = 0.17813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
17.6654 7.5439 2.5235 2.5235 2.5022 2.2307 1.8485 1.2817 1.2817 0.8951
0.8951 0.8833 0.8833 0.7531 0.7531 0.5903 0.5903 0.5824 0.4412 0.4412
0.3881 0.3881 0.3751 0.3751 0.1448 0.1667 0.1667 0.1794 0.1794 0.1859
0.2028 0.3046 0.3046 0.2807 0.2807 0.2638 0.2449 0.2449 0.2321 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35720191
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399314.18818816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81252539
PAW double counting = 61883.07057091 -60262.09724348
entropy T*S EENTRO = 0.00131368
eigenvalues EBANDS = -2563.89363913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73977057 eV
energy without entropy = -417.74108426 energy(sigma->0) = -417.74020847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.1352532E-01 (-0.2402071E-04)
number of electron 674.0000014 magnetization -0.1181069
augmentation part 200.1897834 magnetization -0.0481186
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.010110 electrons x Angstroem
Tr[quadrupol] -14400.885093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.393818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16180E-01 rms(broyden)= 0.16180E-01
rms(prec ) = 0.16747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
17.4592 8.3367 2.5633 2.5633 2.4955 2.1527 2.1527 1.2597 1.2597 0.9226
0.9226 0.9529 0.9529 0.7694 0.6820 0.6820 0.6332 0.5364 0.4825 0.4825
0.3756 0.3756 0.3905 0.3707 0.3533 0.1441 0.3043 0.3043 0.2916 0.1667
0.1667 0.1798 0.1798 0.1858 0.2018 0.2667 0.2576 0.2438 0.2438 0.2316
0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04600090
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399315.41576022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80133945
PAW double counting = 61881.58611294 -60260.60476595
entropy T*S EENTRO = 0.00141796
eigenvalues EBANDS = -2562.36532928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75329590 eV
energy without entropy = -417.75471385 energy(sigma->0) = -417.75376855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11618
total energy-change (2. order) :-0.3427230E-01 (-0.4532054E-04)
number of electron 674.0000014 magnetization -0.0422802
augmentation part 200.1871845 magnetization 0.0029777
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.011406 electrons x Angstroem
Tr[quadrupol] -14400.817289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.818624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88877E-02 rms(broyden)= 0.88875E-02
rms(prec ) = 0.92541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
17.4791 9.0676 2.5744 2.5744 2.4690 2.2789 2.2789 1.4018 1.4018 0.9247
0.9247 0.9801 0.9801 0.8309 0.7564 0.7564 0.5957 0.4947 0.4947 0.4966
0.4966 0.4203 0.4203 0.1281 0.3656 0.3656 0.3361 0.1653 0.1653 0.1703
0.1852 0.1852 0.1987 0.3124 0.2903 0.2903 0.2665 0.2577 0.2443 0.2443
0.2368 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47080647
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399314.91133592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77192622
PAW double counting = 61882.75858177 -60261.77439273
entropy T*S EENTRO = 0.00132031
eigenvalues EBANDS = -2563.30216263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78756819 eV
energy without entropy = -417.78888850 energy(sigma->0) = -417.78800830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) :-0.4138357E-01 (-0.4435870E-04)
number of electron 674.0000014 magnetization -0.0897601
augmentation part 200.1853293 magnetization -0.0648304
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.001170 electrons x Angstroem
Tr[quadrupol] -14400.796640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.101392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81394E-02 rms(broyden)= 0.81388E-02
rms(prec ) = 0.11308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
17.8280 9.2178 2.5705 2.5705 2.5400 2.3062 2.3062 1.6147 1.6147 0.9128
0.9128 0.9850 0.9850 0.9028 0.7727 0.7727 0.5393 0.5393 0.5761 0.5761
0.4872 0.1250 0.4018 0.4018 0.3965 0.3609 0.3609 0.1654 0.1654 0.1704
0.1853 0.1853 0.1983 0.3231 0.2980 0.2891 0.2889 0.2671 0.2566 0.2436
0.2436 0.2338 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55079359
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399315.82399845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73506582
PAW double counting = 61882.72658001 -60261.74377345
entropy T*S EENTRO = 0.00131249
eigenvalues EBANDS = -2561.47262008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82895177 eV
energy without entropy = -417.83026426 energy(sigma->0) = -417.82938926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9628
total energy-change (2. order) :-0.1577948E-01 (-0.1024370E-04)
number of electron 674.0000014 magnetization -0.0964414
augmentation part 200.1863329 magnetization -0.0663482
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.010112 electrons x Angstroem
Tr[quadrupol] -14400.838929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.906781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75177E-02 rms(broyden)= 0.75176E-02
rms(prec ) = 0.10034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
17.8419 9.8586 2.5707 2.5707 2.6077 2.5183 2.5183 1.8367 1.2243 1.2243
1.0273 1.0273 0.9195 0.9195 0.7757 0.7757 0.5867 0.5867 0.6169 0.6169
0.4978 0.4507 0.1232 0.3831 0.3831 0.3665 0.3665 0.3514 0.1654 0.1654
0.1702 0.1855 0.1855 0.1977 0.3109 0.3109 0.2912 0.2799 0.2641 0.2562
0.2434 0.2434 0.2347 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74540150
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399317.12600684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71927236
PAW double counting = 61881.27266442 -60260.29127514
entropy T*S EENTRO = 0.00132513
eigenvalues EBANDS = -2559.36380096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84473125 eV
energy without entropy = -417.84605638 energy(sigma->0) = -417.84517296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9326
total energy-change (2. order) :-0.6678785E-02 (-0.9004492E-05)
number of electron 674.0000014 magnetization -0.0055103
augmentation part 200.1866390 magnetization 0.0214249
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.018488 electrons x Angstroem
Tr[quadrupol] -14400.908254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.492439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58902E-02 rms(broyden)= 0.58900E-02
rms(prec ) = 0.66827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
12.5251 10.2800 2.7522 2.7522 1.7673 1.7673 1.8391 1.8391 1.0297 1.0297
0.8421 0.8421 0.8353 0.8353 0.7343 0.5817 0.5817 0.5551 0.5055 0.4255
0.4255 0.1006 0.3848 0.3848 0.3549 0.1649 0.1649 0.1690 0.1884 0.1842
0.3293 0.3140 0.2914 0.2795 0.2630 0.2536 0.2455 0.2443 0.2365 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15973686
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399318.71981960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71327783
PAW double counting = 61880.02980414 -60259.04548211
entropy T*S EENTRO = 0.00133861
eigenvalues EBANDS = -2557.18795406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85141003 eV
energy without entropy = -417.85274865 energy(sigma->0) = -417.85185624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) :-0.2019735E-02 (-0.9516664E-05)
number of electron 674.0000014 magnetization 0.0064528
augmentation part 200.1858964 magnetization 0.0120473
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.024094 electrons x Angstroem
Tr[quadrupol] -14400.986233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.154222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30024E-02 rms(broyden)= 0.30021E-02
rms(prec ) = 0.38558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
12.5697 10.9691 2.9112 2.9112 1.7296 1.7296 1.8835 1.8835 1.0251 1.0251
0.8745 0.8745 0.8923 0.8923 0.7269 0.6074 0.6074 0.5753 0.4775 0.4775
0.0927 0.4329 0.4329 0.3793 0.3617 0.3617 0.1650 0.1650 0.1692 0.1884
0.1844 0.3304 0.3122 0.2907 0.2753 0.2640 0.2338 0.2365 0.2439 0.2474
0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49794697
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399319.97866581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71450881
PAW double counting = 61880.48254851 -60259.49701234
entropy T*S EENTRO = 0.00130501
eigenvalues EBANDS = -2556.27174922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85342977 eV
energy without entropy = -417.85473478 energy(sigma->0) = -417.85386477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7667
total energy-change (2. order) :-0.1025616E-02 (-0.2913859E-05)
number of electron 674.0000014 magnetization 0.0140503
augmentation part 200.1859974 magnetization 0.0165165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.026450 electrons x Angstroem
Tr[quadrupol] -14401.041801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.951432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21246E-02 rms(broyden)= 0.21243E-02
rms(prec ) = 0.23007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
12.4458 11.3767 2.9499 2.9499 1.6861 1.6861 1.9182 1.9182 1.1928 1.1928
0.9369 0.9369 0.8216 0.8216 0.7006 0.7006 0.5620 0.5620 0.5967 0.5967
0.0631 0.4191 0.4191 0.3880 0.3619 0.3619 0.3297 0.3297 0.1649 0.1649
0.1691 0.1870 0.1870 0.2944 0.2906 0.2709 0.2653 0.2488 0.2444 0.2444
0.2340 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70073376
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399320.86312831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71482796
PAW double counting = 61880.25288524 -60259.26560657
entropy T*S EENTRO = 0.00131399
eigenvalues EBANDS = -2555.59316976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85445538 eV
energy without entropy = -417.85576938 energy(sigma->0) = -417.85489338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7000
total energy-change (2. order) :-0.3528595E-03 (-0.1547911E-05)
number of electron 674.0000014 magnetization 0.0238759
augmentation part 200.1861256 magnetization 0.0243623
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.027757 electrons x Angstroem
Tr[quadrupol] -14401.066877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.915616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14615E-02 rms(broyden)= 0.14613E-02
rms(prec ) = 0.15842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
11.9863 11.9863 2.9697 2.9697 1.7880 1.7880 1.9724 1.9724 1.7772 1.0408
1.0408 1.0061 0.7538 0.7538 0.8406 0.7988 0.5875 0.5875 0.5945 0.5945
0.5271 0.0681 0.4039 0.4039 0.3756 0.3756 0.3510 0.1649 0.1649 0.1689
0.1883 0.1857 0.3297 0.2944 0.2944 0.2894 0.2476 0.2476 0.2340 0.2408
0.2365 0.2675 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73654768
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399321.32028396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71510169
PAW double counting = 61880.26659127 -60259.27876829
entropy T*S EENTRO = 0.00130291
eigenvalues EBANDS = -2555.17298784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85480824 eV
energy without entropy = -417.85611115 energy(sigma->0) = -417.85524255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6650
total energy-change (2. order) :-0.2452216E-03 (-0.9141433E-06)
number of electron 674.0000014 magnetization -0.0003466
augmentation part 200.1858756 magnetization -0.0031267
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.028805 electrons x Angstroem
Tr[quadrupol] -14401.086233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.950198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18519E-02 rms(broyden)= 0.18517E-02
rms(prec ) = 0.22476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
12.6710 11.7711 3.5707 2.7187 1.7587 1.7587 1.9424 1.9424 1.7335 1.2791
1.2791 0.7702 0.7702 0.8717 0.8582 0.8582 0.5926 0.5926 0.6472 0.5634
0.5634 0.0646 0.4456 0.4202 0.4202 0.3704 0.3704 0.3475 0.1688 0.1643
0.1649 0.1879 0.1857 0.3274 0.2972 0.2912 0.2803 0.2667 0.2590 0.2478
0.2478 0.2340 0.2405 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70196408
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399321.78324695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71607321
PAW double counting = 61880.38293584 -60259.39354601
entropy T*S EENTRO = 0.00130773
eigenvalues EBANDS = -2554.67822967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85505347 eV
energy without entropy = -417.85636119 energy(sigma->0) = -417.85548938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6743
total energy-change (2. order) :-0.6988900E-03 (-0.9016221E-06)
number of electron 674.0000014 magnetization -0.0096671
augmentation part 200.1859414 magnetization -0.0085867
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030501 electrons x Angstroem
Tr[quadrupol] -14401.106794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.097158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14840E-02 rms(broyden)= 0.14837E-02
rms(prec ) = 0.20772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
9.2426 9.2426 3.8825 2.2126 2.2126 1.2816 1.2816 1.7666 1.7666 1.5926
0.8157 0.8157 0.8542 0.7639 0.7639 0.5884 0.5884 0.6923 0.6923 0.0500
0.4976 0.4976 0.4114 0.3757 0.1689 0.1642 0.1649 0.1847 0.3498 0.3303
0.3341 0.2925 0.2849 0.2771 0.2652 0.2535 0.2522 0.2323 0.2343 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55500034
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399322.27710002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71580000
PAW double counting = 61880.17333801 -60259.18312287
entropy T*S EENTRO = 0.00130233
eigenvalues EBANDS = -2554.03865845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85575236 eV
energy without entropy = -417.85705469 energy(sigma->0) = -417.85618647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6218
total energy-change (2. order) :-0.3307242E-03 (-0.5114186E-06)
number of electron 674.0000014 magnetization -0.0067564
augmentation part 200.1860070 magnetization -0.0043541
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031800 electrons x Angstroem
Tr[quadrupol] -14401.122989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.333617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10349E-02 rms(broyden)= 0.10346E-02
rms(prec ) = 0.12248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
9.9042 8.7460 3.9561 2.3087 2.3087 1.8383 1.8383 1.2990 1.2990 1.5800
0.8560 0.8250 0.8250 0.7597 0.7597 0.5805 0.5805 0.6828 0.6828 0.5653
0.0458 0.4650 0.4650 0.3841 0.3788 0.1693 0.1656 0.1645 0.1846 0.3448
0.3326 0.3136 0.2918 0.2847 0.2762 0.2649 0.2520 0.2520 0.2327 0.2341
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31853940
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399322.79342238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71625365
PAW double counting = 61880.11869059 -60259.12810439
entropy T*S EENTRO = 0.00131363
eigenvalues EBANDS = -2553.28704186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85608308 eV
energy without entropy = -417.85739671 energy(sigma->0) = -417.85652096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4151
total energy-change (2. order) :-0.1487013E-03 (-0.2473444E-06)
number of electron 674.0000014 magnetization -0.0039043
augmentation part 200.1859349 magnetization -0.0022275
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.032306 electrons x Angstroem
Tr[quadrupol] -14401.125320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.451255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91009E-03 rms(broyden)= 0.90979E-03
rms(prec ) = 0.12105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
10.0402 8.4742 4.1884 2.4216 2.4216 1.8780 1.8780 1.3009 1.3009 1.5512
0.9546 0.8314 0.8314 0.7350 0.7350 0.5949 0.5949 0.6796 0.6796 0.6561
0.0458 0.4768 0.4768 0.4032 0.1688 0.1648 0.1648 0.3759 0.3502 0.3502
0.1846 0.3354 0.2997 0.2849 0.2767 0.2742 0.2313 0.2341 0.2383 0.2563
0.2519 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20090038
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399322.96839225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71651774
PAW double counting = 61880.24807034 -60259.25783056
entropy T*S EENTRO = 0.00130603
eigenvalues EBANDS = -2552.99449177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85623178 eV
energy without entropy = -417.85753781 energy(sigma->0) = -417.85666713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.6352999E-04 (-0.1248382E-06)
number of electron 674.0000014 magnetization -0.0048350
augmentation part 200.1858792 magnetization -0.0036184
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.032665 electrons x Angstroem
Tr[quadrupol] -14401.129535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.564822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57992E-03 rms(broyden)= 0.57944E-03
rms(prec ) = 0.77470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
10.4511 8.0759 4.2945 2.4579 2.4579 1.9155 1.9155 1.3141 1.3141 1.4596
1.2491 0.8812 0.8812 0.7134 0.7134 0.6228 0.6228 0.7004 0.7004 0.7091
0.0458 0.4978 0.4978 0.4294 0.3840 0.3754 0.1690 0.1650 0.1648 0.3516
0.1845 0.1973 0.3394 0.3163 0.2929 0.2839 0.2762 0.2656 0.2341 0.2356
0.2411 0.2499 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08733319
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.17327878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71695828
PAW double counting = 61880.34960707 -60259.35974806
entropy T*S EENTRO = 0.00131220
eigenvalues EBANDS = -2552.67616750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85629531 eV
energy without entropy = -417.85760751 energy(sigma->0) = -417.85673271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.8928264E-04 (-0.8599007E-07)
number of electron 674.0000014 magnetization -0.0036709
augmentation part 200.1858746 magnetization -0.0020694
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.032950 electrons x Angstroem
Tr[quadrupol] -14401.130893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.676809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37416E-03 rms(broyden)= 0.37342E-03
rms(prec ) = 0.48082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
10.4579 7.9010 4.7964 2.7500 2.2383 2.2383 1.3183 1.3183 1.7826 1.4861
1.4861 0.9080 0.7512 0.7512 0.8000 0.8000 0.6288 0.6288 0.6803 0.6803
0.0457 0.5322 0.5322 0.4429 0.4429 0.3741 0.1689 0.1652 0.1645 0.1768
0.1846 0.3597 0.3473 0.3369 0.3100 0.2939 0.2854 0.2760 0.2659 0.2341
0.2366 0.2385 0.2521 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97534487
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.30934769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71705410
PAW double counting = 61880.39290697 -60259.40371798
entropy T*S EENTRO = 0.00131044
eigenvalues EBANDS = -2552.42762362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85638459 eV
energy without entropy = -417.85769503 energy(sigma->0) = -417.85682141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.5609646E-04 (-0.7257958E-07)
number of electron 674.0000014 magnetization -0.0003482
augmentation part 200.1858365 magnetization 0.0010612
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.033366 electrons x Angstroem
Tr[quadrupol] -14401.128764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.897060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22341E-03 rms(broyden)= 0.22218E-03
rms(prec ) = 0.26219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
10.6215 6.6355 3.3555 2.6915 2.3555 2.0332 1.6923 1.6923 1.0974 0.7608
0.7608 1.0045 0.8198 0.7861 0.7861 0.6974 0.6090 0.6090 0.0370 0.5249
0.4939 0.4211 0.4211 0.3661 0.3402 0.3402 0.1645 0.1670 0.1759 0.1955
0.3445 0.3184 0.2236 0.2893 0.2765 0.2725 0.2598 0.2342 0.2476 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75509300
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.49029840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71738723
PAW double counting = 61880.42025253 -60259.43139252
entropy T*S EENTRO = 0.00130995
eigenvalues EBANDS = -2552.02648079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85644069 eV
energy without entropy = -417.85775064 energy(sigma->0) = -417.85687734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3914
total energy-change (2. order) :-0.4668122E-04 (-0.7925781E-07)
number of electron 674.0000014 magnetization -0.0004822
augmentation part 200.1858023 magnetization 0.0000234
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.033590 electrons x Angstroem
Tr[quadrupol] -14401.128860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -2.010002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14668E-03 rms(broyden)= 0.14481E-03
rms(prec ) = 0.15903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
10.6417 6.8915 3.3489 2.6418 2.5911 2.0621 1.6896 1.6896 1.0899 1.0256
1.0256 0.7463 0.7463 0.7732 0.7732 0.7527 0.0398 0.6218 0.6218 0.5623
0.5623 0.4519 0.4132 0.3780 0.3618 0.3390 0.3390 0.1645 0.1669 0.1757
0.1965 0.3364 0.3186 0.2184 0.2329 0.2593 0.2716 0.2785 0.2763 0.2474
0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64215110
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.62331533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71766604
PAW double counting = 61880.42199296 -60259.43317370
entropy T*S EENTRO = 0.00131062
eigenvalues EBANDS = -2551.78080737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85648737 eV
energy without entropy = -417.85779799 energy(sigma->0) = -417.85692424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.3444147E-04 (-0.1596513E-07)
number of electron 674.0000014 magnetization -0.0002123
augmentation part 200.1858159 magnetization 0.0002389
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.033711 electrons x Angstroem
Tr[quadrupol] -14401.125203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -2.117870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10664E-03 rms(broyden)= 0.10406E-03
rms(prec ) = 0.12089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
10.6639 7.0420 3.3491 2.6859 2.6859 1.9961 1.8434 1.6279 1.3643 1.0932
0.9787 0.7420 0.7420 0.8089 0.8089 0.6998 0.6998 0.0390 0.6035 0.5880
0.5880 0.4559 0.4324 0.4324 0.1644 0.1668 0.1742 0.1962 0.3399 0.3399
0.3622 0.3622 0.2158 0.3315 0.3183 0.2356 0.2377 0.2469 0.2568 0.2700
0.2754 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53428253
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.65681869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71767340
PAW double counting = 61880.39247700 -60259.40368786
entropy T*S EENTRO = 0.00131067
eigenvalues EBANDS = -2551.63944717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85652181 eV
energy without entropy = -417.85783248 energy(sigma->0) = -417.85695870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3149
total energy-change (2. order) :-0.2684974E-04 (-0.3884719E-07)
number of electron 674.0000014 magnetization 0.0003547
augmentation part 200.1858413 magnetization 0.0006735
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.033149 electrons x Angstroem
Tr[quadrupol] -14401.182932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.994579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57696E-03 rms(broyden)= 0.57646E-03
rms(prec ) = 0.83816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
10.5851 7.7866 3.3960 2.7557 2.6758 2.0110 2.0110 1.5994 1.5994 1.1251
1.0229 0.7293 0.7293 0.8731 0.8731 0.7369 0.7369 0.0191 0.5917 0.5917
0.5809 0.5809 0.4704 0.4355 0.1644 0.1671 0.1740 0.3325 0.3325 0.3776
0.3640 0.2004 0.2074 0.3326 0.3223 0.2367 0.2367 0.2964 0.2466 0.2542
0.2617 0.2755 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65757494
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.70095098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71772093
PAW double counting = 61880.36066214 -60259.37173427
entropy T*S EENTRO = 0.00131382
eigenvalues EBANDS = -2552.71882355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85654866 eV
energy without entropy = -417.85786249 energy(sigma->0) = -417.85698660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.8455914E-05 (-0.5549318E-08)
number of electron 674.0000014 magnetization 0.0003547
augmentation part 200.1858413 magnetization 0.0006735
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.033165 electrons x Angstroem
Tr[quadrupol] -14401.208241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.500309 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15184447
Ewald energy TEWEN = 349428.24705499
-Hartree energ DENC = -399323.70039049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71772570
PAW double counting = 61880.35661116 -60259.36762030
entropy T*S EENTRO = 0.00131138
eigenvalues EBANDS = -2553.21372734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85655712 eV
energy without entropy = -417.85786850 energy(sigma->0) = -417.85699425
--------------------------------------------------------------------------------------------------------
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 -73.8700 2 -73.8691 3 -73.8720 4 -73.8623 5 -73.8637
6 -73.8459 7 -73.8635 8 -73.8629 9 -73.8476 10 -73.8620
11 -73.8628 12 -73.8638 13 -73.8470 14 -73.8612 15 -73.8621
16 -73.8422 17 -74.3904 18 -74.3838 19 -74.3969 20 -74.3854
21 -74.3885 22 -74.3867 23 -74.3852 24 -74.3588 25 -74.3886
26 -74.3937 27 -74.3832 28 -74.3628 29 -74.4028 30 -74.3948
31 -74.3577 32 -74.3965 33 -74.3897 34 -74.3779 35 -74.4006
36 -74.3854 37 -74.3797 38 -74.3875 39 -74.3869 40 -74.3802
41 -74.3817 42 -74.3939 43 -74.3891 44 -74.3858 45 -74.3832
46 -74.3898 47 -74.3851 48 -74.3764 49 -73.9414 50 -73.8535
51 -74.1922 52 -73.8621 53 -73.8571 54 -73.8812 55 -73.8539
56 -73.8947 57 -73.8571 58 -73.8603 59 -73.8756 60 -73.8884
61 -73.8907 62 -73.8700 63 -73.8977 64 -73.8893 65 -41.1111
66 -40.8448 67 -39.7924 68 -40.6497 69 -77.6634 70 -77.1358
71 -76.2274 72 -76.3238 73 -94.5962
E-fermi : -0.2122 XC(G=0): -5.1665 alpha+bet : -5.3845
Fermi energy: -0.2122367694
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2354 1.00000
2 -22.2116 1.00000
3 -21.4547 1.00000
4 -20.7052 1.00000
5 -10.3289 1.00000
6 -9.8558 1.00000
7 -9.8224 1.00000
8 -9.5084 1.00000
9 -8.4578 1.00000
10 -7.9978 1.00000
11 -7.9901 1.00000
12 -7.9862 1.00000
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14 -7.9807 1.00000
15 -7.9792 1.00000
16 -7.3981 1.00000
17 -7.3050 1.00000
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22 -6.9686 1.00000
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27 -6.8862 1.00000
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31 -6.7397 1.00000
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35 -6.4030 1.00000
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55 -6.0055 1.00000
56 -5.9870 1.00000
57 -5.9801 1.00000
58 -5.9754 1.00000
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63 -5.7837 1.00000
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68 -5.6634 1.00000
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80 -5.2286 1.00000
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86 -5.1406 1.00000
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88 -5.1225 1.00000
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91 -5.1030 1.00000
92 -5.0999 1.00000
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96 -4.7045 1.00000
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204 -3.0066 1.00000
205 -3.0029 1.00000
206 -2.9823 1.00000
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268 -1.7221 1.00000
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275 -1.5083 1.00000
276 -1.5035 1.00000
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279 -1.4832 1.00000
280 -1.4626 1.00000
281 -1.4434 1.00000
282 -1.4403 1.00000
283 -1.4338 1.00000
284 -1.4302 1.00000
285 -1.4241 1.00000
286 -1.4064 1.00000
287 -1.3979 1.00000
288 -1.2858 1.00000
289 -1.2843 1.00000
290 -1.2708 1.00000
291 -1.2677 1.00000
292 -1.2648 1.00000
293 -1.2615 1.00000
294 -1.2562 1.00000
295 -1.1750 1.00000
296 -1.1712 1.00000
297 -1.1599 1.00000
298 -0.9802 1.00000
299 -0.9747 1.00000
300 -0.9492 1.00000
301 -0.7825 1.00000
302 -0.7745 1.00000
303 -0.7534 1.00000
304 -0.7498 1.00000
305 -0.7471 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63148
E6 (eV) : -19.8835
E8 (eV) : -17.7480
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385058.65799384320.07334************ -200.51887 272.68107 137.79998
Hartree395254.61809394670.80769************ -79.96903 195.21979 175.76115
E(xc) -2990.71542 -2991.40054 -3010.46459 -0.48634 0.26755 -0.23663
Local ************************798369.06295 254.88341 -461.50235 -321.86414
n-local 308.83251 308.29151 244.38780 -0.41816 0.36997 -0.82160
augment 3336.04245 3337.27265 3450.46439 1.22443 -0.81532 0.45894
Kinetic 9852.56768 9858.85558 10173.06046 24.84644 -5.97846 9.50658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60260 -39.54114 -26.56259 0.00017 -0.01934 -0.03376
-------------------------------------------------------------------------------------
Total -65.06220 -66.00364 1.06374 -0.43796 0.22291 0.57053
in kB -33.70593 -34.19365 0.55108 -0.22689 0.11548 0.29557
external pressure = -22.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.751E+00 0.783E-01 0.286E+04 0.757E+00 -.713E-01 -.286E+04 -.954E-02 -.243E-02 -.102E+01 0.442E-03 -.682E-03 0.614E-02
-.230E+00 -.384E+00 0.286E+04 0.229E+00 0.393E+00 -.286E+04 0.759E-03 -.117E-01 -.101E+01 -.650E-03 0.540E-03 0.597E-02
-.247E+00 -.327E+00 0.286E+04 0.242E+00 0.330E+00 -.286E+04 0.876E-02 0.317E-02 -.102E+01 -.797E-03 -.145E-03 0.596E-02
-.201E+00 -.488E+00 0.286E+04 0.190E+00 0.496E+00 -.286E+04 0.928E-02 -.537E-02 -.108E+01 -.431E-03 0.263E-03 0.620E-02
-.903E+00 -.348E+00 0.286E+04 0.893E+00 0.319E+00 -.286E+04 0.134E-01 0.314E-01 -.103E+01 0.915E-03 -.380E-03 0.667E-02
-.205E+01 -.841E+00 0.286E+04 0.197E+01 0.811E+00 -.286E+04 0.860E-01 0.373E-01 -.106E+01 0.806E-03 -.224E-04 0.642E-02
-.890E+00 -.215E+00 0.286E+04 0.885E+00 0.200E+00 -.286E+04 0.582E-02 0.130E-01 -.107E+01 0.276E-03 -.178E-03 0.618E-02
-.285E+00 -.506E+00 0.286E+04 0.259E+00 0.525E+00 -.286E+04 0.268E-01 -.127E-01 -.104E+01 -.216E-03 0.805E-03 0.652E-02
0.150E+00 0.150E+01 0.286E+04 -.156E+00 -.144E+01 -.286E+04 0.379E-02 -.654E-01 -.107E+01 0.702E-03 -.518E-03 0.639E-02
0.310E+00 0.107E+01 0.286E+04 -.299E+00 -.103E+01 -.286E+04 -.138E-01 -.467E-01 -.105E+01 0.840E-03 -.962E-03 0.656E-02
0.219E+00 0.501E+00 0.286E+04 -.210E+00 -.489E+00 -.286E+04 -.777E-02 -.903E-02 -.108E+01 0.381E-03 -.143E-03 0.604E-02
0.654E+00 0.441E+00 0.286E+04 -.676E+00 -.415E+00 -.286E+04 0.213E-01 -.261E-01 -.106E+01 -.485E-03 -.402E-03 0.637E-02
0.111E+01 -.179E+00 0.286E+04 -.106E+01 0.151E+00 -.286E+04 -.554E-01 0.319E-01 -.106E+01 0.151E-03 0.282E-03 0.613E-02
0.931E+00 -.857E-01 0.286E+04 -.921E+00 0.604E-01 -.286E+04 -.131E-01 0.279E-01 -.104E+01 -.908E-03 0.326E-03 0.620E-02
0.116E+01 -.795E-01 0.286E+04 -.112E+01 0.763E-01 -.286E+04 -.461E-01 0.563E-02 -.105E+01 -.740E-03 0.107E-02 0.633E-02
0.832E+00 0.744E-01 0.286E+04 -.835E+00 -.693E-01 -.286E+04 -.149E-02 -.382E-02 -.953E+00 -.282E-03 0.153E-03 0.672E-02
0.228E+00 -.136E+01 0.106E+04 -.229E+00 0.134E+01 -.105E+04 0.647E-02 0.189E-01 -.448E+00 0.836E-03 -.838E-03 0.224E-01
-.910E+00 0.275E-02 0.106E+04 0.935E+00 -.606E-03 -.106E+04 -.213E-01 -.103E-01 -.424E+00 0.914E-03 -.645E-03 0.222E-01
-.185E+01 -.150E+01 0.105E+04 0.185E+01 0.151E+01 -.105E+04 0.745E-02 -.889E-02 -.449E+00 -.347E-05 -.231E-03 0.222E-01
0.446E+01 -.157E+01 0.105E+04 -.445E+01 0.155E+01 -.105E+04 -.120E-01 0.206E-01 -.430E+00 0.358E-03 -.497E-03 0.217E-01
-.834E+00 0.229E+01 0.106E+04 0.803E+00 -.228E+01 -.106E+04 0.350E-01 -.181E-01 -.438E+00 -.208E-03 0.608E-03 0.222E-01
0.232E+01 0.448E+01 0.105E+04 -.232E+01 -.445E+01 -.105E+04 0.114E-01 -.413E-01 -.434E+00 -.666E-03 0.917E-03 0.216E-01
0.938E+00 0.299E+00 0.106E+04 -.920E+00 -.262E+00 -.106E+04 -.171E-01 -.372E-01 -.423E+00 -.717E-03 0.100E-02 0.219E-01
0.183E+01 0.145E+01 0.105E+04 -.173E+01 -.139E+01 -.105E+04 -.945E-01 -.605E-01 -.491E+00 0.487E-03 0.269E-03 0.220E-01
-.301E+01 -.104E+00 0.106E+04 0.300E+01 0.128E+00 -.106E+04 0.699E-02 -.354E-01 -.436E+00 -.227E-03 -.276E-03 0.219E-01
-.318E+00 -.380E+01 0.106E+04 0.322E+00 0.378E+01 -.106E+04 -.683E-02 0.159E-01 -.463E+00 -.997E-03 0.173E-03 0.217E-01
-.507E+00 -.197E+01 0.106E+04 0.483E+00 0.196E+01 -.106E+04 0.409E-01 0.160E-01 -.411E+00 -.105E-02 -.113E-03 0.214E-01
0.181E+01 -.348E+01 0.106E+04 -.182E+01 0.341E+01 -.106E+04 0.111E-01 0.705E-01 -.461E+00 0.165E-03 -.516E-03 0.219E-01
-.244E+01 0.152E+01 0.106E+04 0.244E+01 -.151E+01 -.106E+04 0.908E-02 -.230E-02 -.485E+00 0.720E-03 -.133E-03 0.224E-01
-.728E-01 0.180E+01 0.106E+04 0.661E-01 -.177E+01 -.106E+04 -.609E-04 -.279E-01 -.448E+00 0.739E-03 -.235E-03 0.225E-01
-.177E+01 0.367E+01 0.106E+04 0.169E+01 -.364E+01 -.106E+04 0.844E-01 -.357E-01 -.463E+00 -.545E-03 0.472E-03 0.220E-01
-.122E+00 -.762E+00 0.106E+04 0.139E+00 0.781E+00 -.106E+04 -.382E-02 -.229E-01 -.438E+00 0.187E-03 0.555E-04 0.223E-01
0.474E+00 0.132E+02 -.757E+03 -.690E+00 -.131E+02 0.757E+03 0.228E+00 -.107E+00 0.141E+00 -.426E-03 0.104E-03 0.218E-01
0.111E+02 -.139E+02 -.771E+03 -.111E+02 0.137E+02 0.771E+03 0.234E-02 0.162E+00 0.220E+00 -.369E-03 0.145E-03 0.216E-01
0.169E+02 0.885E+01 -.788E+03 -.166E+02 -.870E+01 0.788E+03 -.270E+00 -.163E+00 0.698E-01 -.424E-03 -.124E-05 0.215E-01
0.722E+01 -.586E+01 -.779E+03 -.721E+01 0.586E+01 0.778E+03 -.205E-01 -.345E-03 0.431E+00 0.306E-03 -.443E-03 0.221E-01
-.286E+01 0.146E+02 -.773E+03 0.291E+01 -.146E+02 0.773E+03 -.506E-01 -.293E-01 0.516E+00 0.404E-03 0.948E-05 0.227E-01
-.709E+00 -.185E+00 -.786E+03 0.731E+00 0.190E+00 0.786E+03 -.198E-01 -.183E-02 0.462E+00 0.385E-03 -.249E-03 0.227E-01
0.406E+01 0.128E+02 -.777E+03 -.406E+01 -.128E+02 0.777E+03 -.384E-02 -.204E-02 0.429E+00 -.525E-03 0.548E-03 0.223E-01
0.498E+01 -.581E+01 -.778E+03 -.493E+01 0.581E+01 0.778E+03 -.472E-01 0.316E-02 0.515E+00 0.567E-03 -.149E-03 0.225E-01
-.106E+02 -.728E+01 -.776E+03 0.106E+02 0.727E+01 0.776E+03 0.408E-02 0.832E-02 0.459E+00 0.559E-03 -.428E-03 0.225E-01
-.140E+02 0.900E+01 -.752E+03 0.140E+02 -.907E+01 0.752E+03 -.175E-02 0.713E-01 0.513E+00 0.378E-03 -.323E-03 0.226E-01
-.763E+01 -.134E+02 -.747E+03 0.762E+01 0.135E+02 0.747E+03 0.182E-01 -.161E-01 0.399E+00 -.495E-03 0.164E-04 0.224E-01
-.237E+01 0.394E+01 -.776E+03 0.240E+01 -.398E+01 0.776E+03 -.283E-01 0.376E-01 0.520E+00 0.470E-03 -.374E-03 0.224E-01
-.515E+01 -.801E+01 -.781E+03 0.515E+01 0.800E+01 0.781E+03 0.268E-02 0.118E-01 0.455E+00 -.473E-03 0.445E-03 0.227E-01
0.261E+01 0.240E+01 -.781E+03 -.265E+01 -.237E+01 0.781E+03 0.421E-01 -.350E-01 0.511E+00 -.515E-03 0.386E-03 0.225E-01
0.818E+00 -.140E+02 -.770E+03 -.882E+00 0.140E+02 0.770E+03 0.655E-01 -.204E-01 0.535E+00 -.479E-03 0.508E-03 0.225E-01
-.384E+01 0.438E+01 -.788E+03 0.383E+01 -.439E+01 0.788E+03 0.996E-02 0.533E-02 0.377E+00 0.637E-03 -.174E-03 0.227E-01
-.388E+02 0.215E+02 -.242E+04 0.393E+02 -.216E+02 0.242E+04 -.530E+00 0.707E-01 0.120E+01 0.238E-03 -.445E-04 0.708E-02
0.466E+01 0.798E+02 -.256E+04 -.448E+01 -.801E+02 0.256E+04 -.186E+00 0.331E+00 0.986E+00 0.118E-03 -.147E-03 0.671E-02
0.592E+02 0.203E+02 -.244E+04 -.593E+02 -.205E+02 0.244E+04 0.950E-01 0.143E+00 0.210E+01 -.239E-03 0.972E-04 0.582E-02
-.320E+02 0.538E+02 -.260E+04 0.320E+02 -.539E+02 0.260E+04 -.190E-02 0.110E-01 0.681E+00 0.491E-03 -.247E-03 0.643E-02
0.107E+02 -.844E+02 -.253E+04 -.105E+02 0.848E+02 0.253E+04 -.181E+00 -.383E+00 0.829E+00 -.163E-03 0.619E-03 0.671E-02
0.494E+01 -.212E+02 -.263E+04 -.495E+01 0.212E+02 0.263E+04 0.116E-01 -.277E-02 0.931E+00 0.310E-03 0.170E-03 0.632E-02
0.431E+02 -.487E+02 -.259E+04 -.432E+02 0.489E+02 0.259E+04 0.132E+00 -.240E+00 0.744E+00 0.124E-03 0.317E-03 0.641E-02
0.149E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.962E-03 0.240E-01 0.954E+00 0.451E-03 -.192E-04 0.658E-02
0.327E+02 0.418E+02 -.260E+04 -.329E+02 -.422E+02 0.260E+04 0.182E+00 0.346E+00 0.120E+01 -.724E-03 -.192E-03 0.644E-02
0.369E+02 0.682E+01 -.260E+04 -.373E+02 -.681E+01 0.260E+04 0.370E+00 -.106E-01 0.108E+01 -.263E-03 -.347E-03 0.626E-02
-.637E+01 0.167E+02 -.263E+04 0.635E+01 -.167E+02 0.263E+04 0.155E-01 0.183E-02 0.974E+00 0.117E-03 -.305E-03 0.614E-02
-.539E+02 0.101E+02 -.258E+04 0.540E+02 -.101E+02 0.258E+04 -.396E-01 -.161E-01 0.810E+00 0.268E-03 -.389E-03 0.637E-02
-.559E+01 0.295E+01 -.263E+04 0.559E+01 -.301E+01 0.263E+04 0.259E-02 0.610E-01 0.991E+00 -.205E-03 0.143E-03 0.673E-02
-.449E+02 -.576E+02 -.257E+04 0.449E+02 0.576E+02 0.257E+04 0.180E-01 0.598E-01 0.517E+00 -.186E-03 0.533E-04 0.666E-02
-.739E+00 -.314E+02 -.262E+04 0.775E+00 0.313E+02 0.262E+04 -.363E-01 0.285E-01 0.968E+00 -.554E-03 0.434E-03 0.647E-02
-.104E+02 -.210E+02 -.262E+04 0.103E+02 0.210E+02 0.262E+04 0.346E-01 0.231E-02 0.983E+00 0.215E-03 -.164E-03 0.642E-02
-.492E+02 0.888E+02 -.279E+03 0.534E+02 -.957E+02 0.278E+03 -.410E+01 0.702E+01 0.947E+00 -.219E-04 0.101E-04 -.656E-03
-.491E+02 -.669E+02 -.256E+03 0.529E+02 0.725E+02 0.252E+03 -.387E+01 -.571E+01 0.378E+01 -.350E-04 -.304E-04 -.638E-03
-.348E+02 0.798E+00 -.315E+03 0.415E+02 -.489E+00 0.317E+03 -.683E+01 -.349E+00 -.172E+01 -.788E-04 -.116E-05 -.639E-03
0.534E+02 -.787E+02 -.326E+03 -.571E+02 0.860E+02 0.327E+03 0.358E+01 -.728E+01 -.161E+01 0.142E-04 -.652E-04 -.623E-03
0.390E+00 0.259E+02 -.171E+04 -.325E+02 -.199E+02 0.173E+04 0.321E+02 -.602E+01 -.209E+02 -.124E-03 -.336E-04 -.422E-02
0.142E+03 0.627E+02 -.187E+04 -.159E+03 -.100E+03 0.186E+04 0.173E+02 0.373E+02 0.469E+01 -.158E-03 0.404E-04 -.384E-02
-.318E+03 0.256E+02 -.142E+04 0.367E+03 -.258E+02 0.141E+04 -.486E+02 0.164E+00 0.112E+02 0.645E-04 -.809E-04 -.348E-02
0.141E+03 -.248E+03 -.141E+04 -.164E+03 0.291E+03 0.142E+04 0.226E+02 -.430E+02 -.126E+02 -.778E-04 0.651E-04 -.342E-02
0.973E+02 0.197E+03 -.146E+04 -.101E+03 -.204E+03 0.146E+04 0.358E+01 0.665E+01 -.171E+01 -.219E-04 -.517E-04 -.348E-02
-----------------------------------------------------------------------------------------------
-.156E+02 0.111E+02 0.183E+02 0.270E-12 -.114E-12 -.182E-11 0.156E+02 -.111E+02 -.192E+02 -.445E-03 -.133E-03 0.893E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08336 6.40061 29.03525 -0.003421 0.003888 -0.005152
9.69821 8.79972 29.03495 -0.000802 -0.001928 -0.008945
8.31302 6.40067 29.03508 0.003143 0.005606 -0.005746
6.92632 8.80080 29.03150 -0.002232 0.003232 -0.022116
12.46930 3.99918 29.03726 0.004590 0.001704 0.012638
11.08241 1.59886 29.03224 0.004928 0.007219 -0.012613
9.69819 3.99908 29.03203 0.001008 -0.002569 -0.018038
2.76823 1.59936 29.03694 0.000913 0.007024 0.005816
15.24134 8.80230 29.03246 -0.001035 -0.002284 -0.012593
13.85526 6.40108 29.03649 -0.001535 -0.004219 0.013099
12.47004 8.80069 29.03245 0.001645 0.002820 -0.013386
5.54074 6.40102 29.03592 -0.001343 -0.000450 0.007840
8.31394 1.59850 29.03216 -0.002826 0.004228 -0.014543
6.92732 3.99936 29.03600 -0.004116 0.002836 0.004221
5.54121 1.59853 29.03674 -0.005646 0.003456 0.009040
4.15436 3.99958 29.03510 -0.004452 0.001491 0.010879
12.46971 7.19747 2.27745 0.006892 -0.001319 -0.064896
11.08579 4.79995 2.27672 0.004374 -0.008928 -0.066568
9.69870 7.19904 2.28171 0.003382 -0.001860 -0.057478
2.77317 4.79571 2.28922 -0.008094 0.006226 -0.055874
11.08256 9.59958 2.27713 0.004145 -0.000991 -0.066245
4.15312 2.40300 2.28770 0.004694 -0.015706 -0.056218
8.31444 9.60050 2.27576 -0.000237 0.000493 -0.069849
1.39154 2.40309 2.28371 0.000588 -0.002231 -0.062828
8.31323 4.80045 2.27504 -0.001966 -0.010816 -0.068660
6.92786 7.19985 2.27578 -0.003945 -0.002228 -0.060375
5.53638 4.79673 2.28392 0.015382 0.003234 -0.065980
4.15472 7.19322 2.27872 0.001139 0.000388 -0.065541
9.70067 2.39699 2.27648 0.003566 0.010518 -0.064531
13.85716 9.60127 2.27623 -0.006090 -0.006827 -0.070089
6.92080 2.40106 2.27857 0.000893 0.000350 -0.069298
11.08476 0.00035 2.27462 0.013281 -0.004347 -0.074822
5.53079 3.19712 4.54117 0.011707 -0.000809 0.071115
4.15730 5.58866 4.54712 0.005095 0.011715 0.080928
2.78246 3.20124 4.55883 -0.013586 -0.009888 0.073973
12.47042 5.59548 4.53090 -0.007095 0.003785 0.061986
6.93248 0.79600 4.52348 0.003218 0.000192 0.042631
11.08912 7.99570 4.52697 0.002882 0.003230 0.044971
4.15606 0.79044 4.52881 -0.002372 -0.008329 0.057857
13.86123 7.99666 4.52187 0.001181 0.003903 0.039391
9.70003 5.59124 4.52984 -0.004865 -0.004198 0.051643
8.31868 3.18811 4.51628 -0.001363 -0.001148 0.029331
6.93118 5.59917 4.52261 0.008693 0.006435 0.045118
11.08913 3.19195 4.52387 -0.003365 -0.001351 0.047177
8.31232 7.99565 4.52793 -0.005294 -0.000736 0.046519
1.38321 0.79684 4.52278 -0.001238 -0.003438 0.044047
5.53899 7.99964 4.51893 0.001211 0.002558 0.035926
9.70114 0.79416 4.53263 0.002130 -0.000223 0.035783
6.95322 3.98581 6.77829 -0.013783 -0.009384 -0.020974
5.55238 1.56656 6.81637 -0.000273 -0.006931 0.016123
4.15551 3.98143 6.87966 -0.023920 0.008851 0.011318
8.31957 1.58492 6.83511 -0.000290 -0.009318 0.014371
5.55539 6.40701 6.81232 -0.012083 0.005547 0.015543
15.24558 8.79153 6.82681 -0.000549 0.000462 0.011696
13.84850 6.40400 6.82092 0.002077 0.000813 0.015324
12.47528 8.78748 6.82451 -0.001442 0.003224 0.011034
2.76386 1.56740 6.82022 -0.001596 0.000724 0.019709
12.45253 3.99003 6.82282 -0.004591 0.000038 0.016548
11.08546 1.58657 6.82781 -0.001354 0.001059 0.015672
9.70433 3.98781 6.82972 0.015337 0.002786 0.012871
9.70172 8.78209 6.82583 -0.004216 -0.001291 0.010251
8.31954 6.38945 6.83952 0.006807 0.011540 0.016951
6.93014 8.78761 6.82318 -0.000743 -0.001604 0.009560
11.08362 6.39020 6.82821 -0.003855 -0.000863 0.009464
7.26598 3.39102 9.56951 0.037614 0.118945 -0.174746
7.26278 4.92532 9.20963 0.004792 -0.126368 -0.068718
5.18131 4.15543 9.37347 -0.135345 -0.038500 -0.159474
3.80675 4.94580 9.32004 -0.084149 0.024254 0.005029
6.75975 4.22286 9.69326 -0.051436 -0.030884 -0.223792
4.20593 4.07475 9.12650 -0.069844 -0.009023 0.042974
8.50171 4.48796 11.76595 0.454952 -0.069542 0.179409
6.46867 5.72271 12.43206 -0.236737 0.218949 -0.035449
7.09301 4.46543 12.08923 0.100868 -0.093192 0.529756
-----------------------------------------------------------------------------------
total drift: 0.000227 0.000222 0.005073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4880398748 eV
energy without entropy= -455.4893512580 energy(sigma->0) = -455.48847700
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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 0.375 0.214 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.205 7.793
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.203 7.791
9 0.375 0.213 7.205 7.793
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.791
13 0.375 0.213 7.204 7.793
14 0.375 0.214 7.203 7.791
15 0.375 0.214 7.203 7.791
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.195 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.197 7.839
34 0.366 0.274 7.198 7.837
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.837
39 0.366 0.274 7.199 7.839
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 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.224 7.215 7.816
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.168 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.795
58 0.375 0.214 7.208 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.154 0.615 0.348 2.117
66 1.138 0.620 0.341 2.099
67 1.133 0.727 0.335 2.194
68 1.170 0.624 0.350 2.144
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.154 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.521 0.698 0.114 1.333
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tot 29.42 21.48 462.32 513.22
magnetization (x)
# of ion s p d tot
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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
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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): 6593.398
User time (sec): 5233.343
System time (sec): 1360.055
Elapsed time (sec): 6600.316
Maximum memory used (kb): 216544.
Average memory used (kb): N/A
Minor page faults: 246475
Major page faults: 0
Voluntary context switches: 3454