iterations/neb2_max1_image04_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 07:55:14
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 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.79
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 2.79 26 2.79
23 2.79
5 0.916 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
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 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.166 0.167 1.000- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.80
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 2.79 32 2.79
28 2.80
10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79
17 2.80
12 0.166 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.166 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 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 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.80
20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
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 2.77 15 2.79 2 2.79 11 2.79
22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.80 8 2.80 15 2.80
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 2.79 4 2.79
24 0.000 0.250 0.078- 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 2.79 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 14 2.79 3 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
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 2.83
34 0.084 0.582 0.156- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 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 2.79 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 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
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 34 2.77 47 2.77 49 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 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.82
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 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 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 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.70 57 2.79 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.83 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 2.79 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 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 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 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.478 0.353 0.330- 69 0.98 66 1.57 67 2.22
66 0.398 0.512 0.317- 69 0.99 65 1.57 67 2.21 49 2.63
67 0.251 0.432 0.323- 70 1.01 68 1.59 66 2.21 65 2.22 51 2.70
68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.335- 65 0.98 66 0.99
70 0.168 0.424 0.314- 68 0.98 67 1.01
71 0.533 0.467 0.405-
72 0.284 0.596 0.429-
73 0.405 0.467 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666437700 0.666640170 0.999528380
0.416542730 0.916532770 0.999519710
0.416536350 0.666645770 0.999524010
0.166485190 0.916623370 0.999424450
0.916489370 0.416552840 0.999584420
0.916411880 0.166560090 0.999445190
0.666536220 0.416543860 0.999438890
0.166461500 0.166600760 0.999574330
0.916414430 0.916745760 0.999451680
0.916433500 0.666675490 0.999564490
0.666510280 0.916615060 0.999451100
0.166481480 0.666672640 0.999548850
0.666658170 0.166529930 0.999442720
0.416583940 0.416569060 0.999550350
0.416583840 0.166532240 0.999570120
0.166486620 0.416586150 0.999525520
0.749943890 0.749700950 0.078280260
0.749965060 0.499934770 0.078260310
0.499929260 0.749830120 0.078398200
0.000318060 0.499588660 0.078602700
0.499779960 0.999843120 0.078271080
0.249583340 0.250217220 0.078560640
0.249998240 0.999919170 0.078233410
0.000302770 0.250227160 0.078450160
0.499883150 0.499975760 0.078215030
0.249957900 0.749896110 0.078236330
0.249672590 0.499671340 0.078458170
0.000131960 0.749348280 0.078315890
0.750121200 0.249727680 0.078253690
0.749914730 0.999980420 0.078246380
0.499370460 0.250062250 0.078310580
0.999844690 0.000031880 0.078202300
0.332426490 0.333004580 0.156275100
0.084002200 0.582061020 0.156481060
0.084304530 0.333420060 0.156854780
0.833448870 0.582804620 0.155903580
0.583897710 0.082912930 0.155651320
0.583869730 0.832763680 0.155778370
0.333760010 0.082333050 0.155827390
0.833861570 0.832866240 0.155601620
0.583777310 0.582375100 0.155883280
0.584354410 0.332066260 0.155409350
0.333642570 0.583183370 0.155633020
0.834026870 0.332469390 0.155660760
0.333440920 0.832752230 0.155815500
0.083318040 0.083001150 0.155627410
0.083078730 0.833172920 0.155505540
0.833705540 0.082720740 0.155976580
0.419681100 0.415122430 0.233331550
0.419340330 0.163117510 0.234600530
0.167556010 0.414672780 0.236845640
0.667940360 0.165062010 0.235258910
0.167487140 0.667335800 0.234479450
0.917346430 0.915626720 0.234985360
0.915647510 0.667000120 0.234773860
0.667691880 0.915223360 0.234901720
0.167733010 0.163215780 0.234723940
0.915427870 0.415580310 0.234824930
0.917322000 0.165261960 0.235008580
0.667728610 0.415335750 0.235076960
0.417807270 0.914660700 0.234946050
0.417729050 0.665505250 0.235404890
0.167514020 0.915242620 0.234861170
0.666999200 0.665553220 0.235028890
0.477869740 0.353086460 0.329678740
0.398072540 0.512057110 0.317333310
0.251098140 0.432383870 0.322753180
0.085788700 0.514153210 0.320810570
0.389913090 0.440048440 0.334788410
0.167676540 0.423793460 0.314067200
0.533290290 0.466933040 0.404741290
0.284373690 0.596335370 0.428568290
0.405443700 0.466523950 0.414663970
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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 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)
0.66643770 0.66664017 0.99952838
0.41654273 0.91653277 0.99951971
0.41653635 0.66664577 0.99952401
0.16648519 0.91662337 0.99942445
0.91648937 0.41655284 0.99958442
0.91641188 0.16656009 0.99944519
0.66653622 0.41654386 0.99943889
0.16646150 0.16660076 0.99957433
0.91641443 0.91674576 0.99945168
0.91643350 0.66667549 0.99956449
0.66651028 0.91661506 0.99945110
0.16648148 0.66667264 0.99954885
0.66665817 0.16652993 0.99944272
0.41658394 0.41656906 0.99955035
0.41658384 0.16653224 0.99957012
0.16648662 0.41658615 0.99952552
0.74994389 0.74970095 0.07828026
0.74996506 0.49993477 0.07826031
0.49992926 0.74983012 0.07839820
0.00031806 0.49958866 0.07860270
0.49977996 0.99984312 0.07827108
0.24958334 0.25021722 0.07856064
0.24999824 0.99991917 0.07823341
0.00030277 0.25022716 0.07845016
0.49988315 0.49997576 0.07821503
0.24995790 0.74989611 0.07823633
0.24967259 0.49967134 0.07845817
0.00013196 0.74934828 0.07831589
0.75012120 0.24972768 0.07825369
0.74991473 0.99998042 0.07824638
0.49937046 0.25006225 0.07831058
0.99984469 0.00003188 0.07820230
0.33242649 0.33300458 0.15627510
0.08400220 0.58206102 0.15648106
0.08430453 0.33342006 0.15685478
0.83344887 0.58280462 0.15590358
0.58389771 0.08291293 0.15565132
0.58386973 0.83276368 0.15577837
0.33376001 0.08233305 0.15582739
0.83386157 0.83286624 0.15560162
0.58377731 0.58237510 0.15588328
0.58435441 0.33206626 0.15540935
0.33364257 0.58318337 0.15563302
0.83402687 0.33246939 0.15566076
0.33344092 0.83275223 0.15581550
0.08331804 0.08300115 0.15562741
0.08307873 0.83317292 0.15550554
0.83370554 0.08272074 0.15597658
0.41968110 0.41512243 0.23333155
0.41934033 0.16311751 0.23460053
0.16755601 0.41467278 0.23684564
0.66794036 0.16506201 0.23525891
0.16748714 0.66733580 0.23447945
0.91734643 0.91562672 0.23498536
0.91564751 0.66700012 0.23477386
0.66769188 0.91522336 0.23490172
0.16773301 0.16321578 0.23472394
0.91542787 0.41558031 0.23482493
0.91732200 0.16526196 0.23500858
0.66772861 0.41533575 0.23507696
0.41780727 0.91466070 0.23494605
0.41772905 0.66550525 0.23540489
0.16751402 0.91524262 0.23486117
0.66699920 0.66555322 0.23502889
0.47786974 0.35308646 0.32967874
0.39807254 0.51205711 0.31733331
0.25109814 0.43238387 0.32275318
0.08578870 0.51415321 0.32081057
0.38991309 0.44004844 0.33478841
0.16767654 0.42379346 0.31406720
0.53329029 0.46693304 0.40474129
0.28437369 0.59633537 0.42856829
0.40544370 0.46652395 0.41466397
position of ions in cartesian coordinates (Angst):
11.08421454 6.40077027 29.03870838
9.69892113 8.80012332 29.03845650
8.31361432 6.40082404 29.03858142
6.92706044 8.80099322 29.03568897
12.47016579 3.99954751 29.04033648
11.08348436 1.59923287 29.03629151
9.69891044 3.99946129 29.03610848
2.76908498 1.59962336 29.04004334
15.24212936 8.80216835 29.03648006
13.85608876 6.40110940 29.03975746
12.47074252 8.80091343 29.03646321
5.54142994 6.40108203 29.03930309
8.31432277 1.59894329 29.03621975
6.92785421 3.99970325 29.03934666
5.54178650 1.59896547 29.03992103
4.15514498 3.99986734 29.03862529
12.47048259 7.19828143 2.27423021
11.08615098 4.80014220 2.27365062
9.69931145 7.19952166 2.27765666
2.77297104 4.79681901 2.28359787
11.08359073 9.60003073 2.27396351
4.15417216 2.40246990 2.28237593
8.31470737 9.60076093 2.27286911
1.39047852 2.40256534 2.27916622
8.31374509 4.80053577 2.27233513
6.92826980 7.20015526 2.27295394
5.53799810 4.79761287 2.27939893
4.15543773 7.19489525 2.27526535
9.70087160 2.39776956 2.27345829
13.85757102 9.60134902 2.27324592
6.92267791 2.40098195 2.27511108
11.08535478 0.00030610 2.27196529
5.53157347 3.19735580 4.54016829
4.15795013 5.58868043 4.54615192
2.78297331 3.20134505 4.55700939
12.47111250 5.59582013 4.52937474
6.93323918 0.79609157 4.52204598
11.08968908 7.99581130 4.52573709
4.15677299 0.79052383 4.52716124
13.86189214 7.99679604 4.52060207
9.70064787 5.59169608 4.52878498
8.31947158 3.18834649 4.51501617
6.93190963 5.59945672 4.52151432
11.08979990 3.19221716 4.52232023
8.31314645 7.99570136 4.52681580
1.38385150 0.79693861 4.52135134
5.53973797 7.99974064 4.51781072
9.70176820 0.79424625 4.53149557
6.95417279 3.98581338 6.77884388
5.55341804 1.56617881 6.81571080
4.15639453 3.98149605 6.88093666
8.32040094 1.58484900 6.83483833
5.55625579 6.40744939 6.81219314
15.24625901 8.79142385 6.82689104
13.84917414 6.40422634 6.82074646
12.47612799 8.78755097 6.82446110
2.76441761 1.56712235 6.81929616
12.45300587 3.99020973 6.82223016
11.08637865 1.58676883 6.82756564
9.70543325 3.98786158 6.82955224
9.70256324 8.78214857 6.82574899
8.32051525 6.38987329 6.83907940
6.93081286 8.78773590 6.82328302
11.08441438 6.39033388 6.82815569
7.25541113 3.39017272 9.57796195
7.25195340 4.91653530 9.21929745
5.18079831 4.15154973 9.37675774
3.80131333 4.93666108 9.32032024
6.76231393 4.22514139 9.72641018
4.20829087 4.06906860 9.12440909
8.50095604 4.48327487 11.75870993
6.45857794 5.72573613 12.45094171
7.08126592 4.47934698 12.04698770
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4217423E+04 (-0.2538280E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14401.756829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726424
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -400022.95776304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82888418
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00010613
eigenvalues EBANDS = 2458.46734257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.42285063 eV
energy without entropy = 4217.42274449 energy(sigma->0) = 4217.42281525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323136E+04 (-0.3924497E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14401.756829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726424
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -400022.95776304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82888418
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00237626
eigenvalues EBANDS = -1864.66643198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.71340631 eV
energy without entropy = -105.71103005 energy(sigma->0) = -105.71261422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3212820E+03 (-0.3006399E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14401.756829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726424
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -400022.95776304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82888418
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01436834
eigenvalues EBANDS = -2185.96518151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.99541124 eV
energy without entropy = -427.00977958 energy(sigma->0) = -427.00020069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8504649E+01 (-0.8403154E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14401.756829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726424
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -400022.95776304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82888418
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01495691
eigenvalues EBANDS = -2194.47041919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50006035 eV
energy without entropy = -435.51501726 energy(sigma->0) = -435.50504599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2895691E+00 (-0.2889119E+00)
number of electron 674.0000014 magnetization 69.8810905
augmentation part 188.3647456 magnetization 53.6088856
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14401.756829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10019E+02 rms(broyden)= 0.10019E+02
rms(prec ) = 0.10093E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726424
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -400022.95776304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82888418
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01498126
eigenvalues EBANDS = -2194.76001259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78962941 eV
energy without entropy = -435.80461067 energy(sigma->0) = -435.79462316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4785414E+02 (-0.1081541E+02)
number of electron 674.0000015 magnetization 67.0111550
augmentation part 199.4837516 magnetization 50.9471414
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.810517 electrons x Angstroem
Tr[quadrupol] -14387.400880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019219 eV
added-field ion interaction 17.072676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72098E+01 rms(broyden)= 0.72092E+01
rms(prec ) = 0.76872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.70564288
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399165.46800424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.91452306
PAW double counting = 52124.28756701 -50416.36786256
entropy T*S EENTRO = 0.02230187
eigenvalues EBANDS = -2936.61475174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.93549087 eV
energy without entropy = -387.95779275 energy(sigma->0) = -387.94292483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.3841684E+03 (-0.4150859E+02)
number of electron 674.0000013 magnetization 65.3878198
augmentation part 182.3000446 magnetization 47.8184463
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.322720 electrons x Angstroem
Tr[quadrupol] -14407.177786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.169515 eV
added-field ion interaction -152.045937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14483E+02 rms(broyden)= 0.14483E+02
rms(prec ) = 0.19325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
1.0824 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.43673392
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -400067.87283525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.70003568
PAW double counting = 56170.04690780 -54496.10930062
entropy T*S EENTRO = 0.00000836
eigenvalues EBANDS = -2206.89055329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -772.10391056 eV
energy without entropy = -772.10391891 energy(sigma->0) = -772.10391334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10071
total energy-change (2. order) : 0.2756774E+03 (-0.1137068E+02)
number of electron 674.0000015 magnetization 62.5954988
augmentation part 196.1602716 magnetization 50.0841375
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.350499 electrons x Angstroem
Tr[quadrupol] -14406.313732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161629 eV
added-field ion interaction 70.549702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90835E+01 rms(broyden)= 0.90832E+01
rms(prec ) = 0.10338E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
1.4199 0.3410 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.04025950
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399782.78403951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25229832
PAW double counting = 58157.99258910 -56508.76801349
entropy T*S EENTRO = 0.00517882
eigenvalues EBANDS = -2415.74988339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.42651782 eV
energy without entropy = -496.43169663 energy(sigma->0) = -496.42824409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.8996192E+02 (-0.6904212E+01)
number of electron 674.0000014 magnetization 60.2805870
augmentation part 201.0063593 magnetization 47.9893725
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.196620 electrons x Angstroem
Tr[quadrupol] -14385.154406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001131 eV
added-field ion interaction -4.141598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53581E+01 rms(broyden)= 0.53579E+01
rms(prec ) = 0.69382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.7186 0.6045 0.3908 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50945663
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399161.08483547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67191043
PAW double counting = 60866.90116834 -59246.88498056
entropy T*S EENTRO = -0.00173087
eigenvalues EBANDS = -2848.16068021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.46459885 eV
energy without entropy = -406.46286798 energy(sigma->0) = -406.46402190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) : 0.1127151E+02 (-0.4229129E+01)
number of electron 674.0000015 magnetization 58.5905911
augmentation part 200.1426712 magnetization 43.7520606
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.201972 electrons x Angstroem
Tr[quadrupol] -14407.278656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141847 eV
added-field ion interaction -59.521850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43779E+01 rms(broyden)= 0.43773E+01
rms(prec ) = 0.61388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
1.8793 0.6459 0.4006 0.4006 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.98848849
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399718.07688219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18862303
PAW double counting = 61345.53863774 -59718.86878070
entropy T*S EENTRO = -0.00810897
eigenvalues EBANDS = -2230.54015698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.19308674 eV
energy without entropy = -395.18497777 energy(sigma->0) = -395.19038375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.4033423E+01 (-0.2406312E+01)
number of electron 674.0000015 magnetization 56.9067564
augmentation part 199.4438050 magnetization 41.5647115
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.469921 electrons x Angstroem
Tr[quadrupol] -14417.735081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006460 eV
added-field ion interaction -15.506649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46723E+01 rms(broyden)= 0.46721E+01
rms(prec ) = 0.59859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.1647 0.7292 0.4126 0.4126 0.1299 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.13907681
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399935.13440852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13422867
PAW double counting = 61848.40183221 -60223.45090557
entropy T*S EENTRO = 0.00032582
eigenvalues EBANDS = -2053.83490649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.15966423 eV
energy without entropy = -391.15999005 energy(sigma->0) = -391.15977283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1601803E+02 (-0.7492951E+00)
number of electron 674.0000015 magnetization 55.9826942
augmentation part 200.4834796 magnetization 40.1227595
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.144339 electrons x Angstroem
Tr[quadrupol] -14409.160253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 5.624239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27893E+01 rms(broyden)= 0.27885E+01
rms(prec ) = 0.34782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.0670 0.6452 0.6452 0.3561 0.3561 0.1288 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27581481
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399743.66267424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15164410
PAW double counting = 62580.34715083 -60964.28040403
entropy T*S EENTRO = -0.00097362
eigenvalues EBANDS = -2240.55728257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.14163188 eV
energy without entropy = -375.14065826 energy(sigma->0) = -375.14130734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.2902864E+00 (-0.3197910E+00)
number of electron 674.0000015 magnetization 55.3292120
augmentation part 200.8311117 magnetization 39.2283509
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.317221 electrons x Angstroem
Tr[quadrupol] -14405.099726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002944 eV
added-field ion interaction 8.574843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23739E+01 rms(broyden)= 0.23738E+01
rms(prec ) = 0.30578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.0824 0.5146 0.5146 0.5154 0.3973 0.3973 0.1292 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22408459
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399647.97786941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97572643
PAW double counting = 62316.70669214 -60698.47449093
entropy T*S EENTRO = -0.00451053
eigenvalues EBANDS = -2340.46664338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43191824 eV
energy without entropy = -375.42740771 energy(sigma->0) = -375.43041473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.9179246E+00 (-0.1359536E+00)
number of electron 674.0000015 magnetization 53.9449877
augmentation part 200.8796059 magnetization 37.9814028
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.314463 electrons x Angstroem
Tr[quadrupol] -14402.501582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002893 eV
added-field ion interaction 11.315011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15346E+01 rms(broyden)= 0.15345E+01
rms(prec ) = 0.18167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
2.1388 0.7534 0.7534 0.6183 0.3808 0.3808 0.1291 0.2393 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96430377
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399591.00222135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11907396
PAW double counting = 62320.03304063 -60701.83475909
entropy T*S EENTRO = -0.01031394
eigenvalues EBANDS = -2397.36821043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.51399360 eV
energy without entropy = -374.50367966 energy(sigma->0) = -374.51055562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.3377586E+01 (-0.1343113E+00)
number of electron 674.0000015 magnetization 51.8707257
augmentation part 201.0118823 magnetization 35.7833493
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.351412 electrons x Angstroem
Tr[quadrupol] -14397.488253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003613 eV
added-field ion interaction 12.644502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12818E+01 rms(broyden)= 0.12816E+01
rms(prec ) = 0.14654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
2.0917 0.9057 0.9057 0.5561 0.5561 0.3588 0.3588 0.1291 0.2308 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.29307514
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399496.13911155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98740495
PAW double counting = 62428.49825106 -60811.53480383
entropy T*S EENTRO = -0.00548771
eigenvalues EBANDS = -2492.57600071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.89157980 eV
energy without entropy = -377.88609209 energy(sigma->0) = -377.88975056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.5661154E+01 (-0.1416379E+00)
number of electron 674.0000015 magnetization 49.4880170
augmentation part 200.8652965 magnetization 34.1936413
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.486135 electrons x Angstroem
Tr[quadrupol] -14395.807102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006914 eV
added-field ion interaction 14.591238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14285E+01 rms(broyden)= 0.14285E+01
rms(prec ) = 0.17456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
1.7890 1.1486 1.1486 0.6842 0.6842 0.3535 0.3535 0.3563 0.1291 0.2447
0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.23651038
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399478.41692436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00718416
PAW double counting = 62356.67024806 -60737.93346979
entropy T*S EENTRO = -0.02068763
eigenvalues EBANDS = -2516.68068776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55273409 eV
energy without entropy = -383.53204646 energy(sigma->0) = -383.54583821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.3802592E+01 (-0.1535409E+00)
number of electron 674.0000015 magnetization 47.4621813
augmentation part 200.5220952 magnetization 32.2037725
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.533572 electrons x Angstroem
Tr[quadrupol] -14396.267587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008329 eV
added-field ion interaction 14.423066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10021E+01 rms(broyden)= 0.10021E+01
rms(prec ) = 0.11803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
1.7814 1.7814 0.9376 0.6826 0.6826 0.5727 0.3496 0.3496 0.1291 0.2538
0.2224 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06692291
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399505.45314956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62414786
PAW double counting = 62210.34816833 -60588.64565665
entropy T*S EENTRO = -0.00403382
eigenvalues EBANDS = -2493.87681812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.35532620 eV
energy without entropy = -387.35129238 energy(sigma->0) = -387.35398159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.3117026E+01 (-0.6913806E-01)
number of electron 674.0000015 magnetization 44.9657940
augmentation part 200.3985149 magnetization 30.2441779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.625449 electrons x Angstroem
Tr[quadrupol] -14396.208867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011444 eV
added-field ion interaction 16.906614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71730E+00 rms(broyden)= 0.71728E+00
rms(prec ) = 0.80673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
1.9355 1.9355 0.9349 0.6691 0.6691 0.6229 0.3624 0.3624 0.4196 0.1291
0.2368 0.2368 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54735504
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399511.05598936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.26916767
PAW double counting = 62217.41289870 -60595.27285838
entropy T*S EENTRO = -0.00686947
eigenvalues EBANDS = -2491.95114922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.47235216 eV
energy without entropy = -390.46548270 energy(sigma->0) = -390.47006234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.3613273E+01 (-0.6811106E-01)
number of electron 674.0000015 magnetization 41.6458119
augmentation part 200.4162205 magnetization 27.7171621
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.731287 electrons x Angstroem
Tr[quadrupol] -14395.313787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015645 eV
added-field ion interaction 19.767534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65785E+00 rms(broyden)= 0.65784E+00
rms(prec ) = 0.73937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.1121 2.1121 0.8861 0.8861 0.7093 0.7093 0.6465 0.3594 0.3594 0.1291
0.3182 0.2447 0.2276 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.40407466
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399491.24068802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.68107622
PAW double counting = 62263.13871842 -60641.57526982
entropy T*S EENTRO = -0.01331836
eigenvalues EBANDS = -2515.06531081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.08562486 eV
energy without entropy = -394.07230650 energy(sigma->0) = -394.08118541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.3384962E+01 (-0.9796946E-01)
number of electron 674.0000015 magnetization 38.4168067
augmentation part 200.4740540 magnetization 25.7177630
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.805645 electrons x Angstroem
Tr[quadrupol] -14395.201855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018988 eV
added-field ion interaction 38.603665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69030E+00 rms(broyden)= 0.69029E+00
rms(prec ) = 0.78525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
2.2350 2.2350 1.0708 1.0708 0.7071 0.7071 0.5205 0.4765 0.3556 0.3556
0.1291 0.3114 0.2407 0.2249 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.23686187
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399468.83771833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.42303674
PAW double counting = 62268.29521891 -60647.14896143
entropy T*S EENTRO = -0.01614992
eigenvalues EBANDS = -2557.00796728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.47058658 eV
energy without entropy = -397.45443666 energy(sigma->0) = -397.46520327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11704
total energy-change (2. order) :-0.2813040E+01 (-0.9587646E-01)
number of electron 674.0000015 magnetization 35.4568063
augmentation part 200.4272310 magnetization 24.0633074
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.831103 electrons x Angstroem
Tr[quadrupol] -14395.414443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020207 eV
added-field ion interaction 42.303213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64869E+00 rms(broyden)= 0.64868E+00
rms(prec ) = 0.71703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
2.4330 2.4330 1.2443 1.2443 0.6851 0.6851 0.5895 0.5895 0.3561 0.3561
0.1291 0.3443 0.1891 0.2364 0.2364 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.93519125
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399466.59504573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.50630473
PAW double counting = 62233.88909474 -60612.64443706
entropy T*S EENTRO = -0.01611158
eigenvalues EBANDS = -2563.94371550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.28362629 eV
energy without entropy = -400.26751472 energy(sigma->0) = -400.27825577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.2631156E+01 (-0.7515856E-01)
number of electron 674.0000015 magnetization 29.9310891
augmentation part 200.3418012 magnetization 19.5945722
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.795790 electrons x Angstroem
Tr[quadrupol] -14395.637011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018527 eV
added-field ion interaction 38.131411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56893E+00 rms(broyden)= 0.56892E+00
rms(prec ) = 0.62964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8262
3.8105 2.2964 1.3905 1.3905 0.6829 0.6829 0.6696 0.6696 0.4477 0.3573
0.3573 0.1291 0.2995 0.2437 0.2272 0.1889 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.76506960
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399472.32112889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.55682822
PAW double counting = 62171.54600154 -60549.91554853
entropy T*S EENTRO = -0.01509056
eigenvalues EBANDS = -2555.11600654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91478231 eV
energy without entropy = -402.89969175 energy(sigma->0) = -402.90975212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12826
total energy-change (2. order) :-0.4353098E+01 (-0.1892062E+00)
number of electron 674.0000015 magnetization 26.0758946
augmentation part 200.1340959 magnetization 17.9875111
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.662993 electrons x Angstroem
Tr[quadrupol] -14396.416048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012859 eV
added-field ion interaction 27.812047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63257E+00 rms(broyden)= 0.63256E+00
rms(prec ) = 0.73938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
4.7075 2.4030 1.4299 1.4299 0.6904 0.6904 0.7019 0.7019 0.5638 0.3573
0.3573 0.1291 0.3061 0.3061 0.2388 0.2270 0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.45137366
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399490.89059880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.32056920
PAW double counting = 62053.19289225 -60430.91549883
entropy T*S EENTRO = -0.02461652
eigenvalues EBANDS = -2527.98709402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26788022 eV
energy without entropy = -407.24326369 energy(sigma->0) = -407.25967471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.2246234E+01 (-0.8019038E-01)
number of electron 674.0000015 magnetization 24.8132828
augmentation part 200.0275228 magnetization 18.6048617
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.497872 electrons x Angstroem
Tr[quadrupol] -14397.596265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007252 eV
added-field ion interaction 17.914411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70541E+00 rms(broyden)= 0.70541E+00
rms(prec ) = 0.84440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
4.6710 2.3834 1.4251 1.4251 0.6896 0.6896 0.7021 0.7021 0.5657 0.3573
0.3573 0.1291 0.3076 0.3076 0.2393 0.2270 0.1891 0.1906 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.55934510
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399512.20173202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63398857
PAW double counting = 61962.88510942 -60340.26143365
entropy T*S EENTRO = -0.02211468
eigenvalues EBANDS = -2497.69236939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51411382 eV
energy without entropy = -409.49199914 energy(sigma->0) = -409.50674226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.1981278E+00 (-0.9950803E-02)
number of electron 674.0000015 magnetization 24.6079493
augmentation part 199.9987129 magnetization 18.9617242
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.467973 electrons x Angstroem
Tr[quadrupol] -14399.279370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006407 eV
added-field ion interaction 36.386094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65088E+00 rms(broyden)= 0.65088E+00
rms(prec ) = 0.76835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
4.6403 2.3637 1.4183 1.4183 0.6909 0.6909 0.7088 0.7088 0.4609 0.5840
0.3572 0.3572 0.3132 0.3132 0.1291 0.2387 0.2272 0.1881 0.1881 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.03187281
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399522.10971876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49412286
PAW double counting = 61929.15612082 -60306.39827820
entropy T*S EENTRO = -0.02138460
eigenvalues EBANDS = -2506.45006942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71224163 eV
energy without entropy = -409.69085703 energy(sigma->0) = -409.70511343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.1595115E+00 (-0.1659951E-02)
number of electron 674.0000015 magnetization 24.9325248
augmentation part 199.9950103 magnetization 19.3945568
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.483965 electrons x Angstroem
Tr[quadrupol] -14399.926527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006852 eV
added-field ion interaction 47.737224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63536E+00 rms(broyden)= 0.63536E+00
rms(prec ) = 0.74276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
4.6485 2.3556 1.4174 1.4174 0.7682 0.6923 0.6923 0.7083 0.7083 0.5902
0.3572 0.3572 0.3113 0.3113 0.1291 0.2384 0.2272 0.1895 0.1895 0.1892
0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.38255779
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399523.72020128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32973694
PAW double counting = 61924.76756548 -60302.00331754
entropy T*S EENTRO = -0.02165868
eigenvalues EBANDS = -2516.19152874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87175317 eV
energy without entropy = -409.85009450 energy(sigma->0) = -409.86453361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.7881877E-01 (-0.3779755E-03)
number of electron 674.0000015 magnetization 25.8295789
augmentation part 199.9959810 magnetization 20.1188391
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.525091 electrons x Angstroem
Tr[quadrupol] -14400.141918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008066 eV
added-field ion interaction 58.060565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60227E+00 rms(broyden)= 0.60227E+00
rms(prec ) = 0.69046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
4.6176 2.3504 1.1802 1.4131 1.4131 0.6936 0.6936 0.7104 0.7104 0.5828
0.3573 0.3573 0.2727 0.2727 0.3074 0.3074 0.1291 0.2391 0.2269 0.1896
0.1896 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.70468403
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399522.45347306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36702731
PAW double counting = 61932.20237413 -60309.44413001
entropy T*S EENTRO = -0.02396920
eigenvalues EBANDS = -2527.73054043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79293440 eV
energy without entropy = -409.76896520 energy(sigma->0) = -409.78494467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) : 0.8124656E-01 (-0.1546639E-02)
number of electron 674.0000015 magnetization 29.9203645
augmentation part 200.0057972 magnetization 23.6986570
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.508463 electrons x Angstroem
Tr[quadrupol] -14398.892928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007563 eV
added-field ion interaction 36.500209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60335E+00 rms(broyden)= 0.60335E+00
rms(prec ) = 0.70053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
4.7252 3.9346 2.3400 1.3872 1.3872 0.7056 0.7056 0.6697 0.6697 0.6686
0.6686 0.5604 0.3571 0.3571 0.1291 0.3206 0.3206 0.2454 0.2454 0.2256
0.1887 0.1942 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.14483143
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399518.95418900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46033047
PAW double counting = 61947.88572595 -60325.12537694
entropy T*S EENTRO = -0.02464627
eigenvalues EBANDS = -2509.68345633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71168784 eV
energy without entropy = -409.68704157 energy(sigma->0) = -409.70347242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15827
total energy-change (2. order) : 0.1098952E+01 (-0.2576543E-01)
number of electron 674.0000015 magnetization 33.4375912
augmentation part 200.0426468 magnetization 24.9260831
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.654807 electrons x Angstroem
Tr[quadrupol] -14397.169670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012544 eV
added-field ion interaction 33.329699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50198E+00 rms(broyden)= 0.50196E+00
rms(prec ) = 0.54746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
6.7471 5.3093 2.3826 1.4068 1.4068 0.8228 0.8228 0.6954 0.6954 0.7011
0.7011 0.5831 0.3570 0.3570 0.3659 0.3659 0.1291 0.3019 0.2438 0.2438
0.2260 0.1888 0.1925 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.96934128
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399504.46639848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62119474
PAW double counting = 61997.15041596 -60374.33258680
entropy T*S EENTRO = -0.01549428
eigenvalues EBANDS = -2521.12430085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61273558 eV
energy without entropy = -408.59724130 energy(sigma->0) = -408.60757082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15788
total energy-change (2. order) :-0.3189134E+00 (-0.1654063E-01)
number of electron 674.0000015 magnetization 35.3966359
augmentation part 200.0086016 magnetization 25.6163798
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.764045 electrons x Angstroem
Tr[quadrupol] -14396.116318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017078 eV
added-field ion interaction 32.051094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56166E+00 rms(broyden)= 0.56165E+00
rms(prec ) = 0.57588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
7.3115 5.2672 2.3939 1.4088 1.4088 0.8366 0.8366 0.6943 0.6943 0.7062
0.7062 0.5797 0.3570 0.3570 0.3681 0.3681 0.1291 0.3022 0.2439 0.2439
0.2260 0.1888 0.1925 0.1689 0.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.68620154
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399498.42735915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.72789855
PAW double counting = 62023.82193755 -60400.89207453
entropy T*S EENTRO = -0.00881549
eigenvalues EBANDS = -2526.42453034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93164903 eV
energy without entropy = -408.92283354 energy(sigma->0) = -408.92871053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12702
total energy-change (2. order) : 0.6934548E-01 (-0.3068283E-02)
number of electron 674.0000015 magnetization 22.6991915
augmentation part 200.0004083 magnetization 12.4732925
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.819326 electrons x Angstroem
Tr[quadrupol] -14395.236641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019639 eV
added-field ion interaction 29.480980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61217E+00 rms(broyden)= 0.61216E+00
rms(prec ) = 0.62442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
7.5906 2.0829 2.0829 2.2946 1.4600 1.4600 0.6966 0.6966 0.7757 0.7757
0.6709 0.6709 0.6814 0.3570 0.3570 0.4309 0.3675 0.1291 0.3056 0.2438
0.2438 0.2259 0.2085 0.1888 0.1927 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.11352673
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399490.55459375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.92472966
PAW double counting = 62044.04819710 -60421.09702103
entropy T*S EENTRO = -0.00750594
eigenvalues EBANDS = -2531.87472916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86230355 eV
energy without entropy = -408.85479761 energy(sigma->0) = -408.85980157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17566
total energy-change (2. order) :-0.3451700E+01 (-0.1549310E+00)
number of electron 674.0000015 magnetization 14.5645274
augmentation part 199.9073617 magnetization 9.3294690
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.342234 electrons x Angstroem
Tr[quadrupol] -14400.143940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003426 eV
added-field ion interaction 5.166611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59130E+00 rms(broyden)= 0.59127E+00
rms(prec ) = 0.60325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
9.6106 2.6196 2.6196 2.2755 1.5073 1.5073 0.8805 0.8805 0.6958 0.6958
0.6875 0.6875 0.5234 0.5234 0.3571 0.3571 0.3656 0.1291 0.3227 0.2987
0.2425 0.2425 0.2261 0.1887 0.1918 0.1955 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81537002
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399564.85431370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35434800
PAW double counting = 61885.61693514 -60262.53339169
entropy T*S EENTRO = -0.02615337
eigenvalues EBANDS = -2433.27189076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31400351 eV
energy without entropy = -412.28785014 energy(sigma->0) = -412.30528572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16928
total energy-change (2. order) :-0.1737169E+01 (-0.5989969E-01)
number of electron 674.0000015 magnetization 5.6890055
augmentation part 199.8177192 magnetization 3.3428663
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.028131 electrons x Angstroem
Tr[quadrupol] -14404.978387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.340758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58757E+00 rms(broyden)= 0.58755E+00
rms(prec ) = 0.64475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
11.7835 2.7855 2.7855 2.2641 1.5412 1.5412 0.9076 0.9076 0.6956 0.6956
0.6747 0.6747 0.4882 0.4882 0.3570 0.3570 0.4097 0.1291 0.3351 0.3351
0.2923 0.2412 0.2412 0.2257 0.1703 0.1924 0.1893 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99292077
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399633.25817955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88102650
PAW double counting = 61799.46320257 -60176.19826989
entropy T*S EENTRO = 0.00788850
eigenvalues EBANDS = -2360.52485416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05117242 eV
energy without entropy = -414.05906092 energy(sigma->0) = -414.05380192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16454
total energy-change (2. order) :-0.1053465E+01 (-0.3845135E-01)
number of electron 674.0000015 magnetization 3.6547685
augmentation part 199.8071954 magnetization 2.7405077
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.286081 electrons x Angstroem
Tr[quadrupol] -14409.175134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002394 eV
added-field ion interaction -15.415106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49214E+00 rms(broyden)= 0.49213E+00
rms(prec ) = 0.59995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
12.7493 2.7221 2.7221 2.2280 1.5649 1.5649 0.8520 0.8520 0.6958 0.6958
0.6632 0.6632 0.5872 0.4787 0.4009 0.4009 0.3571 0.3571 0.3860 0.1291
0.2951 0.2873 0.2430 0.2430 0.2260 0.1703 0.1928 0.1889 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.23468570
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399691.57443840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93515578
PAW double counting = 61720.34644466 -60097.03679668
entropy T*S EENTRO = 0.00748877
eigenvalues EBANDS = -2286.60226990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10463723 eV
energy without entropy = -415.11212601 energy(sigma->0) = -415.10713349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13642
total energy-change (2. order) :-0.8919290E-01 (-0.4103049E-02)
number of electron 674.0000015 magnetization 3.9243124
augmentation part 199.8301709 magnetization 3.4858985
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.412777 electrons x Angstroem
Tr[quadrupol] -14410.167224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004985 eV
added-field ion interaction -16.084102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40478E+00 rms(broyden)= 0.40478E+00
rms(prec ) = 0.46647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
13.2280 2.7385 2.7385 2.1723 1.5867 1.5867 0.8366 0.8366 0.6999 0.6999
0.7317 0.7317 0.6445 0.5799 0.5007 0.5007 0.3571 0.3571 0.3651 0.3466
0.1291 0.3086 0.2622 0.2410 0.2410 0.2258 0.1702 0.1926 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.56309933
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399697.85536042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71688866
PAW double counting = 61723.48204896 -60100.46172488
entropy T*S EENTRO = 0.00709202
eigenvalues EBANDS = -2279.23096665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19383013 eV
energy without entropy = -415.20092215 energy(sigma->0) = -415.19619413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12153
total energy-change (2. order) :-0.3193555E+00 (-0.2211020E-02)
number of electron 674.0000015 magnetization 3.4049509
augmentation part 199.8643161 magnetization 2.9494378
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.429213 electrons x Angstroem
Tr[quadrupol] -14410.001453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005389 eV
added-field ion interaction -12.882720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34480E+00 rms(broyden)= 0.34480E+00
rms(prec ) = 0.38599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
15.4235 2.7631 2.7631 1.9358 1.7204 1.7204 1.1566 1.1566 0.8613 0.8613
0.6968 0.6968 0.6326 0.6326 0.4877 0.4877 0.3570 0.3570 0.4066 0.3832
0.1291 0.3091 0.2862 0.2413 0.2413 0.2259 0.1702 0.1931 0.1888 0.1901
0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76407624
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399687.92917103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28411037
PAW double counting = 61758.52373192 -60135.91536161
entropy T*S EENTRO = 0.00513713
eigenvalues EBANDS = -2291.83080149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51318562 eV
energy without entropy = -415.51832275 energy(sigma->0) = -415.51489800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14361
total energy-change (2. order) :-0.5451785E+00 (-0.5692142E-02)
number of electron 674.0000015 magnetization 1.6947477
augmentation part 199.9358600 magnetization 1.3889691
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.448545 electrons x Angstroem
Tr[quadrupol] -14410.148949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005886 eV
added-field ion interaction -12.124680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31599E+00 rms(broyden)= 0.31599E+00
rms(prec ) = 0.37050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
18.1387 2.6433 2.6433 2.0308 2.0308 1.4821 1.2449 1.2449 0.9581 0.9581
0.6964 0.6964 0.6026 0.6026 0.4920 0.4920 0.4969 0.3570 0.3570 0.3835
0.3389 0.1291 0.3029 0.2706 0.2417 0.2417 0.2259 0.1928 0.1889 0.1889
0.1697 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.52161957
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399675.54307859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55772964
PAW double counting = 61816.85585989 -60195.02152347
entropy T*S EENTRO = 0.00640116
eigenvalues EBANDS = -2304.02046514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05836410 eV
energy without entropy = -416.06476526 energy(sigma->0) = -416.06049782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13636
total energy-change (2. order) :-0.1763306E+00 (-0.4426442E-02)
number of electron 674.0000015 magnetization 1.0998808
augmentation part 199.9960786 magnetization 1.1460160
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.471242 electrons x Angstroem
Tr[quadrupol] -14410.115377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006497 eV
added-field ion interaction -26.798261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31009E+00 rms(broyden)= 0.31008E+00
rms(prec ) = 0.39401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
19.9635 2.5498 2.5498 2.2567 2.2567 1.3646 1.2685 1.2685 1.0470 1.0470
0.6962 0.6962 0.6611 0.6611 0.6087 0.4665 0.4665 0.4462 0.3570 0.3570
0.3639 0.1291 0.3098 0.2979 0.2513 0.2408 0.2408 0.2259 0.1928 0.1889
0.1889 0.1703 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.84742765
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399671.11989942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23248506
PAW double counting = 61831.42594079 -60210.03195386
entropy T*S EENTRO = 0.00481897
eigenvalues EBANDS = -2293.17860670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23469466 eV
energy without entropy = -416.23951364 energy(sigma->0) = -416.23630099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.9261065E-01 (-0.2048983E-02)
number of electron 674.0000015 magnetization 1.3425090
augmentation part 200.0332248 magnetization 1.4655149
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.472998 electrons x Angstroem
Tr[quadrupol] -14410.160223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006545 eV
added-field ion interaction -18.430664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23764E+00 rms(broyden)= 0.23764E+00
rms(prec ) = 0.29753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
20.6988 2.5462 2.5462 2.3337 2.3337 1.4159 1.3386 1.3386 1.1020 1.1020
0.6966 0.6966 0.6961 0.6961 0.6279 0.4609 0.4609 0.4790 0.3570 0.3570
0.3724 0.3610 0.1291 0.3140 0.2861 0.2259 0.2404 0.2404 0.2412 0.1927
0.1890 0.1890 0.1702 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21497670
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399656.33017076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96996524
PAW double counting = 61835.86335463 -60214.70716761
entropy T*S EENTRO = 0.00469795
eigenvalues EBANDS = -2315.92805431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32730531 eV
energy without entropy = -416.33200326 energy(sigma->0) = -416.32887129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.3225151E+00 (-0.1268750E-02)
number of electron 674.0000015 magnetization 1.3232270
augmentation part 200.0547686 magnetization 1.3558850
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.426192 electrons x Angstroem
Tr[quadrupol] -14409.511375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005314 eV
added-field ion interaction -12.792063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18891E+00 rms(broyden)= 0.18891E+00
rms(prec ) = 0.23594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
21.0860 2.5232 2.5232 2.3521 2.3521 1.5047 1.3595 1.3595 1.1483 1.1483
0.6969 0.6969 0.7143 0.7143 0.5631 0.4670 0.4670 0.4856 0.4856 0.3570
0.3570 0.3697 0.1291 0.3191 0.2948 0.2643 0.2422 0.2422 0.2268 0.2250
0.1928 0.1890 0.1890 0.1702 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.85480864
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399636.23053613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53670590
PAW double counting = 61841.95791234 -60220.89786548
entropy T*S EENTRO = 0.00404320
eigenvalues EBANDS = -2341.45998166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64982036 eV
energy without entropy = -416.65386356 energy(sigma->0) = -416.65116809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.1493915E+00 (-0.4826496E-03)
number of electron 674.0000015 magnetization 1.1378167
augmentation part 200.0668448 magnetization 1.1553382
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.392469 electrons x Angstroem
Tr[quadrupol] -14409.046365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004506 eV
added-field ion interaction -10.608883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17228E+00 rms(broyden)= 0.17228E+00
rms(prec ) = 0.21635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
21.4314 2.4980 2.4980 2.3374 2.3374 1.6769 1.3254 1.3254 1.1963 1.1963
0.6970 0.6970 0.7407 0.7407 0.5357 0.5357 0.5394 0.4774 0.4774 0.3570
0.3570 0.3820 0.3448 0.1291 0.3067 0.2886 0.2486 0.2405 0.2405 0.2259
0.1927 0.1890 0.1890 0.1976 0.1702 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03879606
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399622.78492375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33028715
PAW double counting = 61840.58179822 -60219.51923616
entropy T*S EENTRO = 0.00276480
eigenvalues EBANDS = -2357.03379102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79921185 eV
energy without entropy = -416.80197666 energy(sigma->0) = -416.80013345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.6519975E-01 (-0.3819389E-03)
number of electron 674.0000015 magnetization 0.8601122
augmentation part 200.0774137 magnetization 0.8936881
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.367746 electrons x Angstroem
Tr[quadrupol] -14408.218681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003956 eV
added-field ion interaction -18.718300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15925E+00 rms(broyden)= 0.15925E+00
rms(prec ) = 0.20001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
21.9662 2.4787 2.4787 2.4544 2.4544 2.0365 1.2228 1.2228 1.2341 1.2341
0.8892 0.8892 0.6965 0.6965 0.6452 0.6452 0.5680 0.4687 0.4687 0.3570
0.3570 0.4376 0.3642 0.1291 0.3195 0.3042 0.2789 0.2414 0.2414 0.2258
0.2344 0.1928 0.1890 0.1890 0.1673 0.1702 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.92992911
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399609.96415977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21842114
PAW double counting = 61835.22803251 -60214.12212177
entropy T*S EENTRO = 0.00341520
eigenvalues EBANDS = -2361.74302088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86441160 eV
energy without entropy = -416.86782680 energy(sigma->0) = -416.86555000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.8975288E-01 (-0.7738099E-03)
number of electron 674.0000015 magnetization 1.0660339
augmentation part 200.1048371 magnetization 1.1295278
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.310290 electrons x Angstroem
Tr[quadrupol] -14407.473092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002817 eV
added-field ion interaction -12.090633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13485E+00 rms(broyden)= 0.13485E+00
rms(prec ) = 0.16820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
22.1018 2.7350 2.7350 2.4884 2.4884 2.2544 1.2501 1.2501 1.1917 1.1917
1.0137 1.0137 0.6965 0.6965 0.6788 0.6788 0.5721 0.4678 0.4678 0.4967
0.3570 0.3570 0.3642 0.3642 0.1291 0.3142 0.2952 0.2691 0.2418 0.2418
0.2258 0.2321 0.1928 0.1890 0.1890 0.1670 0.1702 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55873616
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399583.70737630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03363735
PAW double counting = 61832.61557059 -60211.49947945
entropy T*S EENTRO = 0.00268597
eigenvalues EBANDS = -2394.54303165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95416448 eV
energy without entropy = -416.95685046 energy(sigma->0) = -416.95505981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12758
total energy-change (2. order) :-0.1579532E+00 (-0.1405278E-02)
number of electron 674.0000015 magnetization 1.3566132
augmentation part 200.1343553 magnetization 1.3217766
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.197029 electrons x Angstroem
Tr[quadrupol] -14405.674127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001136 eV
added-field ion interaction -8.853054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95417E-01 rms(broyden)= 0.95414E-01
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
21.9999 2.9517 2.9517 2.4931 2.4931 2.2264 1.3563 1.3563 1.1562 1.1562
1.0995 1.0995 0.6966 0.6966 0.6973 0.6973 0.5815 0.5815 0.4661 0.4661
0.4621 0.3570 0.3570 0.3550 0.3550 0.1291 0.3077 0.2940 0.2679 0.2415
0.2415 0.2258 0.2327 0.1928 0.1890 0.1890 0.1702 0.1692 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79799629
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399542.26609927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75596429
PAW double counting = 61843.61964488 -60222.54823957
entropy T*S EENTRO = 0.00265412
eigenvalues EBANDS = -2439.05913131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11211773 eV
energy without entropy = -417.11477185 energy(sigma->0) = -417.11300244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.1428081E+00 (-0.8511316E-03)
number of electron 674.0000015 magnetization 1.2595450
augmentation part 200.1530666 magnetization 1.1153309
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.102776 electrons x Angstroem
Tr[quadrupol] -14404.243223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -4.311359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70896E-01 rms(broyden)= 0.70893E-01
rms(prec ) = 0.87010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
22.0177 3.2122 3.2122 2.4998 2.4998 1.9051 1.9051 1.2496 1.2496 1.1694
1.1694 1.1596 0.6966 0.6966 0.7035 0.7035 0.6563 0.6563 0.4670 0.4670
0.4809 0.3570 0.3570 0.3660 0.3660 0.1291 0.3155 0.3155 0.2907 0.2621
0.2418 0.2418 0.2258 0.2323 0.1928 0.1890 0.1890 0.1702 0.1692 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.34051754
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399508.78462642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52938942
PAW double counting = 61858.78229490 -60237.77888217
entropy T*S EENTRO = 0.00201744
eigenvalues EBANDS = -2476.93072939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25492584 eV
energy without entropy = -417.25694327 energy(sigma->0) = -417.25559832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12470
total energy-change (2. order) :-0.1053699E+00 (-0.1115605E-02)
number of electron 674.0000015 magnetization 0.8141863
augmentation part 200.1786795 magnetization 0.6226100
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.011752 electrons x Angstroem
Tr[quadrupol] -14402.382817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.457912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55917E-01 rms(broyden)= 0.55913E-01
rms(prec ) = 0.67758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
22.2001 4.4936 2.8429 2.5101 2.5101 2.1529 2.1529 1.2109 1.2109 1.3050
1.1441 1.1441 0.6966 0.6966 0.7132 0.7132 0.7099 0.7099 0.4679 0.4679
0.4989 0.4989 0.3570 0.3570 0.3645 0.3645 0.1291 0.3133 0.2984 0.2788
0.2586 0.2417 0.2417 0.2258 0.2321 0.1928 0.1890 0.1890 0.1702 0.1692
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11009385
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399465.84797293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31952866
PAW double counting = 61875.51832992 -60254.60377788
entropy T*S EENTRO = 0.00205494
eigenvalues EBANDS = -2524.44364516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36029576 eV
energy without entropy = -417.36235070 energy(sigma->0) = -417.36098074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.5265671E-01 (-0.6015668E-03)
number of electron 674.0000015 magnetization 0.1992390
augmentation part 200.1940611 magnetization 0.0624549
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.077659 electrons x Angstroem
Tr[quadrupol] -14401.158419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 2.562635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47321E-01 rms(broyden)= 0.47319E-01
rms(prec ) = 0.58585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
22.4964 5.9660 2.8924 2.5178 2.5178 2.2928 2.2928 1.4132 1.2525 1.2525
1.1005 1.1005 0.6966 0.6966 0.7971 0.7971 0.6956 0.6956 0.5406 0.5406
0.4668 0.4668 0.3570 0.3570 0.3878 0.3543 0.3543 0.1291 0.3098 0.2934
0.2699 0.2473 0.2417 0.2417 0.2258 0.2323 0.1928 0.1890 0.1890 0.1702
0.1692 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21464381
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399438.10406997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19967065
PAW double counting = 61883.16322735 -60262.30557707
entropy T*S EENTRO = 0.00174596
eigenvalues EBANDS = -2554.16768604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41295247 eV
energy without entropy = -417.41469843 energy(sigma->0) = -417.41353445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.4031614E-01 (-0.5347099E-03)
number of electron 674.0000015 magnetization 0.0331736
augmentation part 200.2074530 magnetization 0.0154941
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.119177 electrons x Angstroem
Tr[quadrupol] -14400.117299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction 3.577059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37623E-01 rms(broyden)= 0.37622E-01
rms(prec ) = 0.41128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
22.6373 6.9750 2.8691 2.5190 2.5190 2.3921 2.3921 1.3863 1.2849 1.2849
1.0753 1.0753 0.9615 0.6966 0.6966 0.7088 0.7088 0.6300 0.6182 0.6182
0.5374 0.4664 0.4664 0.3570 0.3570 0.3717 0.3717 0.1291 0.3190 0.3134
0.2918 0.2691 0.2416 0.2416 0.2448 0.2258 0.2322 0.1928 0.1890 0.1890
0.1702 0.1692 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22882936
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399415.34626930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10670361
PAW double counting = 61889.89166215 -60269.11194239
entropy T*S EENTRO = 0.00159950
eigenvalues EBANDS = -2577.80894439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45326861 eV
energy without entropy = -417.45486811 energy(sigma->0) = -417.45380178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.5493593E-01 (-0.2521992E-03)
number of electron 674.0000015 magnetization -0.1980122
augmentation part 200.2085608 magnetization -0.1745669
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.138990 electrons x Angstroem
Tr[quadrupol] -14399.557509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction 4.171754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33428E-01 rms(broyden)= 0.33427E-01
rms(prec ) = 0.34983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
22.8574 7.7054 2.5178 2.5178 2.6730 2.5533 2.5533 1.3098 1.3098 1.2772
1.0940 1.0940 1.1706 0.6966 0.6966 0.8165 0.8165 0.6797 0.6797 0.5705
0.5705 0.4670 0.4670 0.4612 0.3570 0.3570 0.3644 0.3644 0.1291 0.3207
0.3111 0.2917 0.2678 0.2417 0.2417 0.2438 0.2258 0.2323 0.1928 0.1890
0.1890 0.1702 0.1692 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.82337422
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399404.28470707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03973488
PAW double counting = 61895.36753985 -60274.63053662
entropy T*S EENTRO = 0.00142526
eigenvalues EBANDS = -2589.41012791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50820454 eV
energy without entropy = -417.50962980 energy(sigma->0) = -417.50867963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.7678481E-01 (-0.3164939E-03)
number of electron 674.0000015 magnetization -0.3022726
augmentation part 200.2040881 magnetization -0.2149868
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.136886 electrons x Angstroem
Tr[quadrupol] -14399.270852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 4.108588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30100E-01 rms(broyden)= 0.30099E-01
rms(prec ) = 0.31574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
23.2492 6.6667 2.4612 2.4612 2.6892 2.5581 1.5863 1.5863 0.9857 0.9857
1.0659 1.0659 0.7485 0.7485 0.6412 0.6412 0.5694 0.5694 0.4222 0.4222
0.4641 0.3678 0.3678 0.1435 0.3420 0.3264 0.3192 0.2938 0.2901 0.2736
0.1670 0.1689 0.1939 0.1939 0.1866 0.1889 0.2503 0.2296 0.2338 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76022586
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399399.50201786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96757819
PAW double counting = 61894.63152883 -60273.89978056
entropy T*S EENTRO = 0.00152057
eigenvalues EBANDS = -2594.12913724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58498935 eV
energy without entropy = -417.58650992 energy(sigma->0) = -417.58549621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.2365246E-01 (-0.2853700E-03)
number of electron 674.0000015 magnetization -0.0922627
augmentation part 200.1896285 magnetization 0.0315040
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.097667 electrons x Angstroem
Tr[quadrupol] -14399.747131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction 3.222861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28992E-01 rms(broyden)= 0.28991E-01
rms(prec ) = 0.33736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
22.8882 7.7272 2.4275 2.4275 2.7774 2.3383 1.5831 1.5831 1.2618 0.9766
0.9766 1.0362 0.7799 0.7799 0.6622 0.6622 0.6113 0.6113 0.4600 0.4600
0.4786 0.1250 0.3826 0.3826 0.3431 0.3431 0.3135 0.3068 0.3068 0.2911
0.1689 0.1670 0.1801 0.1918 0.1918 0.1889 0.2675 0.2300 0.2330 0.2455
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87476790
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399411.95341632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98970259
PAW double counting = 61882.54661278 -60261.72398628
entropy T*S EENTRO = 0.00173871
eigenvalues EBANDS = -2580.92915404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60864181 eV
energy without entropy = -417.61038052 energy(sigma->0) = -417.60922138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.3062038E-01 (-0.1201230E-03)
number of electron 674.0000015 magnetization 0.0641191
augmentation part 200.1838362 magnetization 0.1334100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.101396 electrons x Angstroem
Tr[quadrupol] -14399.575427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction 3.648427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18059E-01 rms(broyden)= 0.18058E-01
rms(prec ) = 0.20977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
22.5296 8.6247 2.8277 2.4261 2.4261 2.1405 2.1405 1.3357 1.3357 0.9540
0.9540 1.0643 1.0643 0.8443 0.7388 0.7388 0.5799 0.5799 0.4531 0.4531
0.5475 0.4009 0.4009 0.1305 0.3568 0.3568 0.3238 0.3238 0.3133 0.2918
0.1670 0.1689 0.1811 0.1884 0.1911 0.1911 0.2693 0.2488 0.2488 0.2297
0.2342 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30031171
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399409.64634982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97078718
PAW double counting = 61881.98487736 -60261.13319375
entropy T*S EENTRO = 0.00155538
eigenvalues EBANDS = -2583.70234310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63926219 eV
energy without entropy = -417.64081757 energy(sigma->0) = -417.63978065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.2646700E-01 (-0.1318901E-03)
number of electron 674.0000015 magnetization 0.0613059
augmentation part 200.1775508 magnetization 0.0799801
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.091422 electrons x Angstroem
Tr[quadrupol] -14399.503887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 3.289555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14013E-01 rms(broyden)= 0.14011E-01
rms(prec ) = 0.17927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
22.4895 9.1735 2.4403 2.4403 2.8354 2.2405 2.2405 1.4317 1.4317 0.9742
0.9742 1.1633 1.1154 0.7743 0.7307 0.7307 0.5607 0.5607 0.4639 0.4639
0.5837 0.5205 0.4518 0.3839 0.3526 0.3526 0.1648 0.1648 0.3151 0.3151
0.2915 0.2592 0.2592 0.1671 0.1693 0.1885 0.1892 0.1924 0.2656 0.2295
0.2347 0.2482 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94149621
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399409.52876361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95470839
PAW double counting = 61880.91156148 -60260.03281967
entropy T*S EENTRO = 0.00141935
eigenvalues EBANDS = -2583.49842421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66572919 eV
energy without entropy = -417.66714855 energy(sigma->0) = -417.66620231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.2278052E-01 (-0.4717907E-04)
number of electron 674.0000015 magnetization 0.0025270
augmentation part 200.1773659 magnetization 0.0102368
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.083828 electrons x Angstroem
Tr[quadrupol] -14399.511932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 3.266401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14489E-01 rms(broyden)= 0.14489E-01
rms(prec ) = 0.20559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
22.4810 9.7683 2.4184 2.4184 2.8402 2.4023 2.4023 1.4560 1.4560 1.3746
0.9798 0.9798 0.8026 0.8026 0.7491 0.7491 0.6364 0.6364 0.6233 0.6028
0.4520 0.4520 0.4436 0.4436 0.3788 0.3500 0.3500 0.1626 0.1626 0.3125
0.3125 0.2915 0.2735 0.2735 0.1671 0.1694 0.1919 0.1919 0.1887 0.2569
0.2291 0.2333 0.2463 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.91838081
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399409.78227144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93096857
PAW double counting = 61879.44262133 -60258.55571867
entropy T*S EENTRO = 0.00137441
eigenvalues EBANDS = -2583.22895758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68850971 eV
energy without entropy = -417.68988413 energy(sigma->0) = -417.68896785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.3254431E-01 (-0.3514012E-04)
number of electron 674.0000015 magnetization -0.0975738
augmentation part 200.1785030 magnetization -0.0840763
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.076055 electrons x Angstroem
Tr[quadrupol] -14399.511881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 2.963515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14100E-01 rms(broyden)= 0.14100E-01
rms(prec ) = 0.20195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
18.8326 8.0668 2.4170 2.4170 2.6068 2.1915 2.1915 1.1897 1.1897 0.9620
0.9620 0.9938 0.9938 0.7935 0.6735 0.6735 0.4801 0.4801 0.5880 0.5208
0.5208 0.4481 0.0904 0.3765 0.3619 0.1689 0.1670 0.1839 0.2063 0.2011
0.1901 0.3128 0.3128 0.2938 0.2884 0.2699 0.2354 0.2426 0.2459 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61553153
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399409.86316837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89551218
PAW double counting = 61878.39967821 -60257.51463261
entropy T*S EENTRO = 0.00143926
eigenvalues EBANDS = -2582.84050707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72105402 eV
energy without entropy = -417.72249328 energy(sigma->0) = -417.72153377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.2728462E-01 (-0.2393702E-04)
number of electron 674.0000015 magnetization -0.1038851
augmentation part 200.1807932 magnetization -0.0665675
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.073893 electrons x Angstroem
Tr[quadrupol] -14399.492290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 3.099765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10298E-01 rms(broyden)= 0.10298E-01
rms(prec ) = 0.12860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
18.7104 8.6168 2.4217 2.4217 2.6037 2.2094 2.2094 1.2962 1.2962 0.9679
0.9679 1.0303 1.0303 0.7962 0.6714 0.6714 0.5086 0.5086 0.5929 0.5285
0.5285 0.0886 0.4210 0.3825 0.3715 0.1688 0.1670 0.1836 0.1903 0.2037
0.2011 0.3398 0.3125 0.3125 0.2876 0.2876 0.2657 0.2355 0.2532 0.2418
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75179128
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399409.29784647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86321131
PAW double counting = 61879.82335781 -60258.96518789
entropy T*S EENTRO = 0.00159164
eigenvalues EBANDS = -2583.51034918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74833864 eV
energy without entropy = -417.74993029 energy(sigma->0) = -417.74886919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.2405132E-01 (-0.1583197E-04)
number of electron 674.0000015 magnetization -0.0610577
augmentation part 200.1805690 magnetization -0.0255923
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.071417 electrons x Angstroem
Tr[quadrupol] -14399.606481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 5.126697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71578E-02 rms(broyden)= 0.71573E-02
rms(prec ) = 0.75733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
18.7712 8.9085 2.4229 2.4229 2.6227 2.2757 2.2757 1.3976 1.3976 1.2295
0.9461 0.9461 0.8205 0.8205 0.7056 0.6742 0.6742 0.6490 0.4857 0.4857
0.5100 0.5100 0.4898 0.0867 0.3746 0.3622 0.3314 0.3116 0.3116 0.1670
0.1689 0.1834 0.1904 0.1997 0.2008 0.2903 0.2689 0.2591 0.2591 0.2351
0.2416 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77873346
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399410.08567232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84173673
PAW double counting = 61880.12098415 -60259.26960750
entropy T*S EENTRO = 0.00153209
eigenvalues EBANDS = -2584.74518941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77238996 eV
energy without entropy = -417.77392205 energy(sigma->0) = -417.77290066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.1603577E-01 (-0.1946436E-04)
number of electron 674.0000015 magnetization 0.0074445
augmentation part 200.1810738 magnetization 0.0302126
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.060769 electrons x Angstroem
Tr[quadrupol] -14399.686161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 5.087608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54143E-02 rms(broyden)= 0.54139E-02
rms(prec ) = 0.61737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
18.4399 9.3805 2.4243 2.4243 2.6135 2.4344 2.4344 1.7853 1.3195 1.3195
0.9433 0.9433 0.8731 0.8731 0.7887 0.6715 0.6715 0.6037 0.6037 0.4870
0.4870 0.5129 0.5129 0.0891 0.4138 0.3734 0.3667 0.1689 0.1670 0.1847
0.1902 0.1980 0.2019 0.3122 0.3122 0.3072 0.2900 0.2697 0.2360 0.2410
0.2459 0.2570 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.73968527
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399411.60613255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82700615
PAW double counting = 61878.74783206 -60257.89604020
entropy T*S EENTRO = 0.00158798
eigenvalues EBANDS = -2583.18745729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78842573 eV
energy without entropy = -417.79001371 energy(sigma->0) = -417.78895506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.4438097E-02 (-0.1187365E-04)
number of electron 674.0000015 magnetization 0.0358385
augmentation part 200.1808501 magnetization 0.0414606
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.053062 electrons x Angstroem
Tr[quadrupol] -14399.728372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 4.284062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35105E-02 rms(broyden)= 0.35101E-02
rms(prec ) = 0.41451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
18.1212 10.0957 2.4230 2.4230 2.7484 2.7484 2.4111 1.9384 1.3626 1.3626
0.9891 0.9891 0.8793 0.8793 0.8132 0.6932 0.6932 0.6764 0.6764 0.4932
0.4932 0.5104 0.5104 0.0868 0.4298 0.3733 0.3733 0.1670 0.1689 0.1840
0.1902 0.1969 0.2014 0.3240 0.3144 0.3144 0.2995 0.2900 0.2675 0.2352
0.2412 0.2548 0.2532 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93616489
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399413.17419060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82497709
PAW double counting = 61878.04913154 -60257.19380657
entropy T*S EENTRO = 0.00156605
eigenvalues EBANDS = -2580.82179907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79286383 eV
energy without entropy = -417.79442988 energy(sigma->0) = -417.79338585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8511
total energy-change (2. order) :-0.1438898E-02 (-0.5208394E-05)
number of electron 674.0000015 magnetization 0.0248950
augmentation part 200.1801733 magnetization 0.0216824
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.049063 electrons x Angstroem
Tr[quadrupol] -14399.789548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 4.253935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29644E-02 rms(broyden)= 0.29641E-02
rms(prec ) = 0.31064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
12.2419 9.9062 2.7652 2.7652 1.9476 1.9476 1.8965 1.8965 1.2549 0.9479
0.9479 0.8279 0.8279 0.7389 0.7274 0.7274 0.5993 0.4544 0.4544 0.0767
0.5092 0.5092 0.4743 0.3753 0.3593 0.1684 0.1670 0.1821 0.1911 0.2033
0.3164 0.3130 0.2949 0.2785 0.2677 0.2357 0.2357 0.2516 0.2489 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90605047
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399414.36065544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82523607
PAW double counting = 61877.82021308 -60256.96108445
entropy T*S EENTRO = 0.00153203
eigenvalues EBANDS = -2579.61068735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79430273 eV
energy without entropy = -417.79583476 energy(sigma->0) = -417.79481340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7058
total energy-change (2. order) :-0.6890925E-03 (-0.1823635E-05)
number of electron 674.0000015 magnetization 0.0157036
augmentation part 200.1801277 magnetization 0.0130097
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.047422 electrons x Angstroem
Tr[quadrupol] -14399.810523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 4.111663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19865E-02 rms(broyden)= 0.19862E-02
rms(prec ) = 0.21205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
12.0457 10.5444 3.2249 2.6474 1.9183 1.9183 1.9165 1.9165 1.2659 0.9996
0.9996 0.8598 0.8598 0.8879 0.7299 0.7299 0.7259 0.5401 0.5401 0.4377
0.4377 0.4741 0.0749 0.3785 0.3740 0.3482 0.1684 0.1670 0.1823 0.1910
0.2034 0.3135 0.3048 0.2963 0.2681 0.2624 0.2357 0.2357 0.2512 0.2455
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76378297
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399414.77801156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82478900
PAW double counting = 61877.64887294 -60256.78727576
entropy T*S EENTRO = 0.00154750
eigenvalues EBANDS = -2579.05378976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79499182 eV
energy without entropy = -417.79653932 energy(sigma->0) = -417.79550765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7219
total energy-change (2. order) :-0.1006638E-02 (-0.2188581E-05)
number of electron 674.0000015 magnetization 0.0241961
augmentation part 200.1803521 magnetization 0.0220869
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.043899 electrons x Angstroem
Tr[quadrupol] -14399.841192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.937134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18637E-02 rms(broyden)= 0.18634E-02
rms(prec ) = 0.24629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
11.4078 11.4078 3.3414 2.5699 1.9226 1.9226 1.9860 1.9860 1.8963 0.9958
0.9958 1.0520 0.8407 0.8407 0.7794 0.7235 0.7235 0.5776 0.4586 0.4586
0.0764 0.4775 0.4775 0.4720 0.3746 0.3746 0.3400 0.1684 0.1670 0.1829
0.1909 0.2036 0.3133 0.3008 0.2956 0.2686 0.2587 0.2355 0.2355 0.2517
0.2435 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58926289
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399415.41314841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82424580
PAW double counting = 61877.55966112 -60256.69781911
entropy T*S EENTRO = 0.00153745
eigenvalues EBANDS = -2578.24483104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79599846 eV
energy without entropy = -417.79753591 energy(sigma->0) = -417.79651094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7123
total energy-change (2. order) :-0.6802057E-03 (-0.1758878E-05)
number of electron 674.0000015 magnetization 0.0094256
augmentation part 200.1800187 magnetization 0.0047643
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.041714 electrons x Angstroem
Tr[quadrupol] -14399.796072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.496594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15574E-02 rms(broyden)= 0.15571E-02
rms(prec ) = 0.20282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
12.4422 10.8105 3.7222 1.9524 1.9524 2.4673 2.1569 2.1569 1.8972 1.0205
1.0205 1.1803 0.9073 0.7400 0.7400 0.7590 0.6757 0.6757 0.4829 0.4829
0.5326 0.5326 0.0756 0.4747 0.3924 0.3700 0.3656 0.1685 0.1670 0.1825
0.1910 0.2051 0.3237 0.3132 0.3008 0.2928 0.2672 0.2594 0.2325 0.2355
0.2516 0.2436 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14872833
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399415.98598676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82550975
PAW double counting = 61877.86690874 -60257.00395072
entropy T*S EENTRO = 0.00154800
eigenvalues EBANDS = -2576.23452884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79667866 eV
energy without entropy = -417.79822666 energy(sigma->0) = -417.79719466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6382
total energy-change (2. order) :-0.4616633E-03 (-0.7527450E-06)
number of electron 674.0000015 magnetization -0.0079303
augmentation part 200.1798865 magnetization -0.0096379
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.040346 electrons x Angstroem
Tr[quadrupol] -14399.797725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.933258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60516E-03 rms(broyden)= 0.60449E-03
rms(prec ) = 0.66516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
13.3151 10.3316 4.0612 2.4352 2.4352 1.8936 1.8936 1.9502 1.8651 1.4859
1.0324 1.0324 1.0209 0.7781 0.7781 0.7706 0.6826 0.6826 0.4926 0.4926
0.5475 0.5475 0.4854 0.0727 0.3993 0.3775 0.3662 0.1685 0.1670 0.1825
0.1914 0.2022 0.3419 0.3304 0.3122 0.3033 0.2914 0.2680 0.2314 0.2350
0.2566 0.2518 0.2432 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58539630
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399416.59072301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82622333
PAW double counting = 61878.08474765 -60257.22284222
entropy T*S EENTRO = 0.00154550
eigenvalues EBANDS = -2575.06658074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79714033 eV
energy without entropy = -417.79868583 energy(sigma->0) = -417.79765549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6234
total energy-change (2. order) :-0.2868339E-03 (-0.3517194E-06)
number of electron 674.0000015 magnetization -0.0046631
augmentation part 200.1800207 magnetization -0.0026472
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.039424 electrons x Angstroem
Tr[quadrupol] -14399.805466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.771423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65738E-03 rms(broyden)= 0.65684E-03
rms(prec ) = 0.72144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
9.5797 9.5797 4.2131 2.3294 2.3294 2.0045 2.0045 1.5139 0.8073 0.8073
1.0153 1.0153 1.0186 0.6684 0.6684 0.7407 0.6771 0.6771 0.0509 0.4633
0.4633 0.5347 0.4152 0.1670 0.1682 0.1851 0.3754 0.3671 0.3515 0.2117
0.3197 0.3121 0.2976 0.2869 0.2332 0.2608 0.2608 0.2439 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42356282
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399416.87331550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82606278
PAW double counting = 61878.06332788 -60257.20264662
entropy T*S EENTRO = 0.00154648
eigenvalues EBANDS = -2574.62105784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79742716 eV
energy without entropy = -417.79897364 energy(sigma->0) = -417.79794265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.1755747E-03 (-0.1944264E-06)
number of electron 674.0000015 magnetization -0.0017220
augmentation part 200.1799727 magnetization -0.0004554
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.039111 electrons x Angstroem
Tr[quadrupol] -14399.810872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.757383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47069E-03 rms(broyden)= 0.46997E-03
rms(prec ) = 0.58919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
9.6351 9.6351 4.3185 2.3868 2.1726 2.1726 1.9795 1.5547 1.1009 1.1009
0.8172 0.8172 1.0473 0.6588 0.6588 0.7417 0.6834 0.6834 0.6222 0.0520
0.4704 0.4704 0.4855 0.3973 0.1670 0.1682 0.1851 0.3771 0.3553 0.3522
0.2104 0.3138 0.3138 0.2945 0.2869 0.2650 0.2333 0.2553 0.2400 0.2451
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40952391
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.03738031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82647931
PAW double counting = 61878.13251964 -60257.27204244
entropy T*S EENTRO = 0.00154644
eigenvalues EBANDS = -2574.44334213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79760274 eV
energy without entropy = -417.79914918 energy(sigma->0) = -417.79811822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3467
total energy-change (2. order) :-0.8262869E-04 (-0.8966005E-07)
number of electron 674.0000015 magnetization 0.0009014
augmentation part 200.1799029 magnetization 0.0015269
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.038762 electrons x Angstroem
Tr[quadrupol] -14399.822363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.857342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46630E-03 rms(broyden)= 0.46557E-03
rms(prec ) = 0.61380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
9.6284 9.6284 4.7427 2.5876 2.1595 2.1595 1.9318 1.5157 1.2290 0.8141
0.8141 1.0657 1.0657 0.9246 0.6593 0.6593 0.7264 0.6733 0.6733 0.0519
0.4662 0.4662 0.5090 0.4048 0.3766 0.1669 0.1683 0.1851 0.3617 0.3514
0.2100 0.3202 0.3133 0.2195 0.2921 0.2892 0.2338 0.2653 0.2614 0.2524
0.2469 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50948365
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.18521529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82684305
PAW double counting = 61878.18189960 -60257.32154473
entropy T*S EENTRO = 0.00154822
eigenvalues EBANDS = -2574.39579271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79768536 eV
energy without entropy = -417.79923359 energy(sigma->0) = -417.79820144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.9333334E-04 (-0.1336150E-06)
number of electron 674.0000015 magnetization -0.0017322
augmentation part 200.1798223 magnetization -0.0015896
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.038275 electrons x Angstroem
Tr[quadrupol] -14399.836952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.948206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32257E-03 rms(broyden)= 0.32152E-03
rms(prec ) = 0.41631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
9.6562 9.6562 5.0458 2.3837 2.3837 2.2409 1.8549 1.5598 1.5598 0.8196
0.8196 1.0701 1.0701 0.9624 0.7638 0.6517 0.6517 0.6842 0.6631 0.6631
0.0526 0.4683 0.4683 0.4660 0.3969 0.1666 0.1679 0.1849 0.1849 0.3760
0.3640 0.3456 0.2103 0.3160 0.3119 0.2941 0.2879 0.2644 0.2563 0.2334
0.2420 0.2487 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60034829
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.40436848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82730886
PAW double counting = 61878.18262393 -60257.32215091
entropy T*S EENTRO = 0.00154500
eigenvalues EBANDS = -2574.26817824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79777870 eV
energy without entropy = -417.79932370 energy(sigma->0) = -417.79829370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3043
total energy-change (2. order) :-0.7247034E-04 (-0.4880388E-07)
number of electron 674.0000015 magnetization -0.0014218
augmentation part 200.1798500 magnetization -0.0007623
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.037823 electrons x Angstroem
Tr[quadrupol] -14399.854369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 2.150867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30376E-03 rms(broyden)= 0.30264E-03
rms(prec ) = 0.42144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
10.1986 10.1986 5.0052 2.6505 2.2607 2.2607 1.9284 1.9284 1.3589 1.1503
1.1503 0.8140 0.8140 0.9637 0.7626 0.6526 0.6526 0.7022 0.7022 0.6602
0.0561 0.4660 0.4660 0.4979 0.1663 0.1680 0.1779 0.1845 0.4045 0.3776
0.3776 0.3442 0.3555 0.2099 0.3116 0.3140 0.2944 0.2880 0.2331 0.2631
0.2588 0.2492 0.2423 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80301050
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.53014161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82735136
PAW double counting = 61878.10277751 -60257.24223457
entropy T*S EENTRO = 0.00154704
eigenvalues EBANDS = -2574.34525425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79785117 eV
energy without entropy = -417.79939821 energy(sigma->0) = -417.79836685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3266
total energy-change (2. order) :-0.5576627E-04 (-0.5160289E-07)
number of electron 674.0000015 magnetization 0.0011073
augmentation part 200.1798608 magnetization 0.0016438
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.037691 electrons x Angstroem
Tr[quadrupol] -14399.862220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 2.255849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18920E-03 rms(broyden)= 0.18741E-03
rms(prec ) = 0.26359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
9.8434 5.8221 3.7660 2.4686 2.4686 1.8990 1.8990 1.7250 1.2616 1.2616
0.9201 0.7102 0.7102 0.7795 0.7174 0.7077 0.7077 0.5863 0.5863 0.0530
0.4911 0.4393 0.4183 0.3716 0.3644 0.1662 0.1748 0.1680 0.2027 0.3258
0.3112 0.3028 0.3028 0.2236 0.2930 0.2688 0.2335 0.2562 0.2486 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90799349
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.58784678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82743024
PAW double counting = 61878.06952155 -60257.20888177
entropy T*S EENTRO = 0.00154640
eigenvalues EBANDS = -2574.39276291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79790693 eV
energy without entropy = -417.79945334 energy(sigma->0) = -417.79842240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3227
total energy-change (2. order) :-0.1566228E-04 (-0.4522786E-07)
number of electron 674.0000015 magnetization 0.0000870
augmentation part 200.1798471 magnetization 0.0000626
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.037505 electrons x Angstroem
Tr[quadrupol] -14399.871281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 2.356615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13789E-03 rms(broyden)= 0.13542E-03
rms(prec ) = 0.14880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
9.8505 5.7559 3.8858 2.5754 2.5754 2.0768 1.7897 1.7398 1.2461 1.2017
1.0944 0.7320 0.7320 0.8118 0.7838 0.6784 0.6784 0.6119 0.6119 0.0539
0.4775 0.4335 0.4335 0.4062 0.1662 0.1749 0.1681 0.3707 0.3635 0.2023
0.2237 0.3231 0.2334 0.2446 0.2486 0.2569 0.2687 0.3122 0.2997 0.2988
0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00875906
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.67747391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82763421
PAW double counting = 61878.06428170 -60257.20366841
entropy T*S EENTRO = 0.00154713
eigenvalues EBANDS = -2574.40409523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79792260 eV
energy without entropy = -417.79946973 energy(sigma->0) = -417.79843831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2413
total energy-change (2. order) :-0.1423452E-04 (-0.1011286E-07)
number of electron 674.0000015 magnetization -0.0002741
augmentation part 200.1798724 magnetization -0.0001567
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.037466 electrons x Angstroem
Tr[quadrupol] -14399.878542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 2.465948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69447E-04 rms(broyden)= 0.64418E-04
rms(prec ) = 0.77546E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
9.9747 6.2127 4.0581 2.5796 2.5796 2.3967 1.7823 1.7823 1.2741 1.1698
1.1698 0.9275 0.7447 0.7447 0.7844 0.6748 0.6748 0.6792 0.0502 0.5956
0.5956 0.5064 0.4376 0.4095 0.1661 0.1681 0.1733 0.3703 0.3615 0.3594
0.2024 0.2215 0.3199 0.3091 0.3026 0.2334 0.2950 0.2774 0.2685 0.2573
0.2486 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11809284
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.70616822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82759806
PAW double counting = 61878.03251413 -60257.17189408
entropy T*S EENTRO = 0.00154766
eigenvalues EBANDS = -2574.48472006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79793683 eV
energy without entropy = -417.79948449 energy(sigma->0) = -417.79845272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2429
total energy-change (2. order) :-0.1017125E-04 (-0.1012593E-07)
number of electron 674.0000015 magnetization -0.0003728
augmentation part 200.1798886 magnetization -0.0002068
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.037349 electrons x Angstroem
Tr[quadrupol] -14399.885703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 2.569652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57313E-04 rms(broyden)= 0.51110E-04
rms(prec ) = 0.56347E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
9.9951 6.4012 4.0580 3.0693 2.4357 2.4357 1.7773 1.7773 1.3330 1.2282
1.1048 1.1048 0.7302 0.7302 0.7929 0.7701 0.6499 0.6499 0.6551 0.0508
0.6058 0.5731 0.4394 0.4350 0.4143 0.1663 0.1680 0.1744 0.3699 0.3622
0.2029 0.2200 0.3260 0.3139 0.3016 0.3016 0.2944 0.2327 0.2712 0.2671
0.2443 0.2487 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22179729
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.73907513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82758573
PAW double counting = 61878.01191092 -60257.15130146
entropy T*S EENTRO = 0.00154740
eigenvalues EBANDS = -2574.55550459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79794700 eV
energy without entropy = -417.79949440 energy(sigma->0) = -417.79846280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.5734662E-05 (-0.7418655E-08)
number of electron 674.0000015 magnetization -0.0003728
augmentation part 200.1798886 magnetization -0.0002068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.037649 electrons x Angstroem
Tr[quadrupol] -14399.823563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.354676 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00682001
Ewald energy TEWEN = 349540.63445953
-Hartree energ DENC = -399417.74207892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82755109
PAW double counting = 61878.01446509 -60257.15390659
entropy T*S EENTRO = 0.00154812
eigenvalues EBANDS = -2573.33744438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79795274 eV
energy without entropy = -417.79950086 energy(sigma->0) = -417.79846878
--------------------------------------------------------------------------------------------------------
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 -73.9085 2 -73.9075 3 -73.9103 4 -73.9018 5 -73.9027
6 -73.8852 7 -73.9027 8 -73.9020 9 -73.8867 10 -73.9015
11 -73.9023 12 -73.9030 13 -73.8861 14 -73.9007 15 -73.9014
16 -73.8825 17 -74.4244 18 -74.4176 19 -74.4292 20 -74.4165
21 -74.4225 22 -74.4177 23 -74.4189 24 -74.3915 25 -74.4229
26 -74.4274 27 -74.4154 28 -74.3964 29 -74.4371 30 -74.4298
31 -74.3915 32 -74.4312 33 -74.4155 34 -74.4046 35 -74.4270
36 -74.4132 37 -74.4084 38 -74.4156 39 -74.4153 40 -74.4087
41 -74.4100 42 -74.4213 43 -74.4171 44 -74.4144 45 -74.4121
46 -74.4184 47 -74.4140 48 -74.4053 49 -73.9649 50 -73.8832
51 -74.2220 52 -73.8916 53 -73.8866 54 -73.9094 55 -73.8827
56 -73.9234 57 -73.8861 58 -73.8889 59 -73.9042 60 -73.9173
61 -73.9189 62 -73.8994 63 -73.9260 64 -73.9178 65 -41.1939
66 -40.9473 67 -39.8598 68 -40.6813 69 -77.7653 70 -77.1836
71 -76.1077 72 -76.2087 73 -94.4867
E-fermi : -0.2424 XC(G=0): -5.1692 alpha+bet : -5.3818
Fermi energy: -0.2424450014
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0875 1.00000
2 -22.3025 1.00000
3 -21.5087 1.00000
4 -20.5714 1.00000
5 -10.3019 1.00000
6 -9.9151 1.00000
7 -9.8567 1.00000
8 -9.5532 1.00000
9 -8.4954 1.00000
10 -8.0281 1.00000
11 -8.0223 1.00000
12 -8.0193 1.00000
13 -8.0175 1.00000
14 -8.0124 1.00000
15 -8.0115 1.00000
16 -7.4592 1.00000
17 -7.3515 1.00000
18 -7.3250 1.00000
19 -7.1056 1.00000
20 -7.0876 1.00000
21 -7.0834 1.00000
22 -7.0013 1.00000
23 -6.9465 1.00000
24 -6.9421 1.00000
25 -6.9410 1.00000
26 -6.9255 1.00000
27 -6.9233 1.00000
28 -6.9216 1.00000
29 -6.9199 1.00000
30 -6.9186 1.00000
31 -6.7518 1.00000
32 -6.4846 1.00000
33 -6.4796 1.00000
34 -6.4742 1.00000
35 -6.2892 1.00000
36 -6.2509 1.00000
37 -6.1894 1.00000
38 -6.1798 1.00000
39 -6.1789 1.00000
40 -6.1770 1.00000
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47 -6.1680 1.00000
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50 -6.1624 1.00000
51 -6.1590 1.00000
52 -6.0780 1.00000
53 -6.0736 1.00000
54 -6.0722 1.00000
55 -6.0348 1.00000
56 -6.0218 1.00000
57 -6.0134 1.00000
58 -6.0093 1.00000
59 -6.0076 1.00000
60 -6.0047 1.00000
61 -5.8861 1.00000
62 -5.8212 1.00000
63 -5.8174 1.00000
64 -5.8154 1.00000
65 -5.8109 1.00000
66 -5.8044 1.00000
67 -5.7384 1.00000
68 -5.6965 1.00000
69 -5.6910 1.00000
70 -5.6904 1.00000
71 -5.6865 1.00000
72 -5.6859 1.00000
73 -5.6540 1.00000
74 -5.3493 1.00000
75 -5.3411 1.00000
76 -5.3377 1.00000
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78 -5.3346 1.00000
79 -5.3326 1.00000
80 -5.2672 1.00000
81 -5.2438 1.00000
82 -5.2392 1.00000
83 -5.1926 1.00000
84 -5.1806 1.00000
85 -5.1783 1.00000
86 -5.1764 1.00000
87 -5.1746 1.00000
88 -5.1584 1.00000
89 -5.1427 1.00000
90 -5.1404 1.00000
91 -5.1389 1.00000
92 -5.1355 1.00000
93 -5.1302 1.00000
94 -5.1272 1.00000
95 -4.8821 1.00000
96 -4.7426 1.00000
97 -4.7300 1.00000
98 -4.7263 1.00000
99 -4.7194 1.00000
100 -4.7167 1.00000
101 -4.7000 1.00000
102 -4.6798 1.00000
103 -4.6794 1.00000
104 -4.6755 1.00000
105 -4.6720 1.00000
106 -4.6688 1.00000
107 -4.6668 1.00000
108 -4.6642 1.00000
109 -4.6606 1.00000
110 -4.6605 1.00000
111 -4.6564 1.00000
112 -4.6482 1.00000
113 -4.6089 1.00000
114 -4.5383 1.00000
115 -4.5349 1.00000
116 -4.5317 1.00000
117 -4.5279 1.00000
118 -4.5261 1.00000
119 -4.4679 1.00000
120 -4.2816 1.00000
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125 -4.2360 1.00000
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132 -4.1340 1.00000
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199 -3.1050 1.00000
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202 -3.0591 1.00000
203 -3.0483 1.00000
204 -3.0390 1.00000
205 -3.0353 1.00000
206 -3.0121 1.00000
207 -2.9965 1.00000
208 -2.9600 1.00000
209 -2.9577 1.00000
210 -2.9511 1.00000
211 -2.9301 1.00000
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217 -2.8438 1.00000
218 -2.5535 1.00000
219 -2.5486 1.00000
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226 -2.4700 1.00000
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233 -2.3689 1.00000
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252 -1.8751 1.00000
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254 -1.8719 1.00000
255 -1.8388 1.00000
256 -1.8259 1.00000
257 -1.8201 1.00000
258 -1.8077 1.00000
259 -1.7961 1.00000
260 -1.7928 1.00000
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262 -1.7882 1.00000
263 -1.7668 1.00000
264 -1.7629 1.00000
265 -1.7603 1.00000
266 -1.7585 1.00000
267 -1.7554 1.00000
268 -1.7517 1.00000
269 -1.6038 1.00000
270 -1.5985 1.00000
271 -1.5971 1.00000
272 -1.5828 1.00000
273 -1.5693 1.00000
274 -1.5672 1.00000
275 -1.5359 1.00000
276 -1.5306 1.00000
277 -1.5208 1.00000
278 -1.5167 1.00000
279 -1.5111 1.00000
280 -1.4904 1.00000
281 -1.4712 1.00000
282 -1.4685 1.00000
283 -1.4619 1.00000
284 -1.4586 1.00000
285 -1.4537 1.00000
286 -1.4421 1.00000
287 -1.4340 1.00000
288 -1.3182 1.00000
289 -1.3169 1.00000
290 -1.3036 1.00000
291 -1.3006 1.00000
292 -1.2968 1.00000
293 -1.2947 1.00000
294 -1.2836 1.00000
295 -1.2055 1.00000
296 -1.2016 1.00000
297 -1.1900 1.00000
298 -1.0117 1.00000
299 -1.0063 1.00000
300 -0.9814 1.00000
301 -0.8128 1.00000
302 -0.8046 1.00000
303 -0.7834 1.00000
304 -0.7792 1.00000
305 -0.7765 1.00000
306 -0.7737 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) -37.64023
E6 (eV) : -19.8880
E8 (eV) : -17.7522
% 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 385165.37443384418.62628************ -200.31374 290.14840 143.62262
Hartree395344.24701394757.27833************ -79.25822 203.21836 179.12137
E(xc) -2990.84941 -2991.54992 -3010.52419 -0.49211 0.31107 -0.22420
Local ************************798545.70640 253.41240 -486.75692 -331.74852
n-local 309.42207 308.73138 245.50493 -0.40984 0.45797 -0.82791
augment 3336.05321 3337.30077 3450.14146 1.27453 -0.84151 0.51960
Kinetic 9853.27656 9859.88304 10172.03590 25.70178 -6.49734 10.31591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61134 -39.54897 -26.56293 0.00011 -0.01922 -0.03394
-------------------------------------------------------------------------------------
Total -65.01618 -65.73769 2.49002 -0.08508 0.02081 0.74493
in kB -33.68209 -34.05587 1.28997 -0.04408 0.01078 0.38592
external pressure = -22.15 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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.667E+00 0.284E-01 0.286E+04 0.673E+00 -.227E-01 -.286E+04 -.984E-02 -.132E-02 -.105E+01 -.256E-04 0.164E-03 0.489E-02
-.204E+00 -.319E+00 0.286E+04 0.203E+00 0.328E+00 -.286E+04 0.878E-03 -.117E-01 -.105E+01 -.278E-05 -.455E-04 0.495E-02
-.298E+00 -.372E+00 0.286E+04 0.292E+00 0.374E+00 -.286E+04 0.895E-02 0.377E-02 -.106E+01 0.112E-03 0.194E-03 0.491E-02
-.198E+00 -.481E+00 0.287E+04 0.188E+00 0.489E+00 -.286E+04 0.751E-02 -.472E-02 -.111E+01 0.226E-03 -.569E-04 0.483E-02
-.759E+00 -.281E+00 0.286E+04 0.752E+00 0.253E+00 -.286E+04 0.832E-02 0.280E-01 -.107E+01 0.491E-04 0.131E-03 0.471E-02
-.172E+01 -.663E+00 0.286E+04 0.165E+01 0.634E+00 -.286E+04 0.744E-01 0.322E-01 -.109E+01 0.216E-03 -.373E-04 0.460E-02
-.862E+00 -.190E+00 0.287E+04 0.857E+00 0.177E+00 -.286E+04 0.497E-02 0.103E-01 -.110E+01 0.564E-04 0.253E-03 0.463E-02
-.200E+00 -.406E+00 0.286E+04 0.176E+00 0.426E+00 -.286E+04 0.226E-01 -.141E-01 -.107E+01 0.117E-03 -.170E-03 0.480E-02
0.143E+00 0.119E+01 0.286E+04 -.147E+00 -.113E+01 -.286E+04 0.281E-02 -.558E-01 -.110E+01 0.416E-04 -.176E-03 0.470E-02
0.330E+00 0.868E+00 0.286E+04 -.318E+00 -.829E+00 -.286E+04 -.144E-01 -.384E-01 -.108E+01 -.149E-03 -.742E-05 0.485E-02
0.210E+00 0.474E+00 0.286E+04 -.202E+00 -.463E+00 -.286E+04 -.644E-02 -.746E-02 -.111E+01 -.265E-03 -.164E-03 0.482E-02
0.606E+00 0.288E+00 0.286E+04 -.628E+00 -.265E+00 -.286E+04 0.211E-01 -.202E-01 -.109E+01 0.623E-04 0.601E-04 0.482E-02
0.845E+00 -.301E-01 0.286E+04 -.796E+00 0.461E-02 -.286E+04 -.474E-01 0.269E-01 -.109E+01 -.138E-03 -.370E-04 0.454E-02
0.777E+00 -.479E-01 0.286E+04 -.770E+00 0.249E-01 -.286E+04 -.786E-02 0.251E-01 -.108E+01 -.337E-04 0.115E-03 0.472E-02
0.103E+01 0.367E-01 0.286E+04 -.990E+00 -.370E-01 -.286E+04 -.394E-01 0.164E-02 -.108E+01 -.195E-03 -.195E-03 0.475E-02
0.818E+00 0.927E-01 0.286E+04 -.820E+00 -.874E-01 -.286E+04 -.168E-02 -.366E-02 -.992E+00 -.713E-04 -.258E-04 0.482E-02
0.337E+00 -.102E+01 0.105E+04 -.337E+00 0.999E+00 -.105E+04 0.360E-02 0.124E-01 -.392E+00 -.235E-03 0.368E-04 0.167E-01
-.113E+01 -.187E+00 0.106E+04 0.116E+01 0.189E+00 -.106E+04 -.186E-01 -.633E-02 -.369E+00 0.322E-04 0.446E-03 0.166E-01
-.184E+01 -.145E+01 0.105E+04 0.183E+01 0.146E+01 -.105E+04 0.727E-02 -.109E-01 -.379E+00 0.627E-04 0.185E-03 0.167E-01
0.384E+01 -.103E+01 0.105E+04 -.383E+01 0.102E+01 -.105E+04 0.256E-02 0.705E-02 -.343E+00 -.416E-05 0.140E-03 0.166E-01
-.510E+00 0.221E+01 0.105E+04 0.480E+00 -.220E+01 -.105E+04 0.293E-01 -.199E-01 -.383E+00 -.255E-03 -.348E-03 0.166E-01
0.252E+01 0.372E+01 0.105E+04 -.253E+01 -.370E+01 -.105E+04 0.482E-02 -.245E-01 -.351E+00 -.545E-04 -.143E-03 0.166E-01
0.679E+00 0.151E+00 0.105E+04 -.663E+00 -.114E+00 -.105E+04 -.118E-01 -.368E-01 -.371E+00 0.187E-03 -.228E-03 0.165E-01
0.952E+00 0.100E+01 0.105E+04 -.863E+00 -.944E+00 -.105E+04 -.680E-01 -.476E-01 -.419E+00 0.267E-03 -.832E-04 0.166E-01
-.294E+01 -.368E+00 0.106E+04 0.293E+01 0.392E+00 -.106E+04 0.106E-01 -.287E-01 -.384E+00 -.203E-04 0.425E-03 0.167E-01
-.459E+00 -.363E+01 0.106E+04 0.462E+00 0.361E+01 -.106E+04 -.206E-02 0.154E-01 -.408E+00 0.222E-03 0.341E-04 0.166E-01
0.242E+00 -.157E+01 0.106E+04 -.267E+00 0.155E+01 -.106E+04 0.220E-01 0.619E-02 -.335E+00 -.793E-05 0.139E-03 0.167E-01
0.183E+01 -.263E+01 0.106E+04 -.184E+01 0.256E+01 -.106E+04 0.969E-02 0.471E-01 -.399E+00 -.499E-04 -.934E-04 0.166E-01
-.255E+01 0.169E+01 0.106E+04 0.254E+01 -.168E+01 -.106E+04 0.131E-01 -.128E-01 -.427E+00 0.400E-04 0.902E-04 0.166E-01
-.185E+00 0.167E+01 0.106E+04 0.180E+00 -.165E+01 -.106E+04 0.599E-02 -.225E-01 -.392E+00 -.213E-03 -.354E-03 0.167E-01
-.103E+01 0.335E+01 0.106E+04 0.956E+00 -.332E+01 -.106E+04 0.639E-01 -.297E-01 -.402E+00 -.253E-03 0.929E-05 0.166E-01
-.871E-01 -.902E+00 0.106E+04 0.103E+00 0.920E+00 -.106E+04 -.730E-02 -.171E-01 -.386E+00 0.281E-03 -.246E-03 0.166E-01
0.915E+00 0.129E+02 -.757E+03 -.113E+01 -.128E+02 0.757E+03 0.226E+00 -.110E+00 0.126E+00 -.177E-04 0.761E-04 0.168E-01
0.111E+02 -.132E+02 -.771E+03 -.111E+02 0.131E+02 0.771E+03 0.191E-02 0.166E+00 0.202E+00 0.356E-04 0.190E-04 0.167E-01
0.164E+02 0.853E+01 -.788E+03 -.161E+02 -.837E+01 0.788E+03 -.269E+00 -.163E+00 0.575E-01 0.127E-03 0.479E-04 0.166E-01
0.682E+01 -.555E+01 -.779E+03 -.681E+01 0.556E+01 0.779E+03 -.211E-01 -.102E-02 0.425E+00 -.967E-04 0.307E-03 0.166E-01
-.264E+01 0.144E+02 -.774E+03 0.269E+01 -.143E+02 0.773E+03 -.500E-01 -.292E-01 0.512E+00 -.161E-03 -.221E-03 0.168E-01
-.679E+00 -.150E+00 -.786E+03 0.701E+00 0.154E+00 0.786E+03 -.176E-01 0.822E-04 0.455E+00 -.466E-04 -.879E-04 0.165E-01
0.406E+01 0.123E+02 -.777E+03 -.405E+01 -.123E+02 0.777E+03 -.359E-02 -.188E-02 0.423E+00 0.774E-04 -.229E-03 0.166E-01
0.491E+01 -.549E+01 -.779E+03 -.486E+01 0.549E+01 0.778E+03 -.467E-01 0.448E-02 0.512E+00 -.215E-03 -.792E-04 0.167E-01
-.106E+02 -.720E+01 -.777E+03 0.106E+02 0.719E+01 0.776E+03 0.575E-02 0.561E-02 0.449E+00 -.211E-04 0.322E-03 0.166E-01
-.136E+02 0.881E+01 -.753E+03 0.136E+02 -.889E+01 0.753E+03 -.474E-04 0.695E-01 0.515E+00 -.126E-03 0.193E-03 0.169E-01
-.725E+01 -.130E+02 -.748E+03 0.723E+01 0.130E+02 0.748E+03 0.177E-01 -.145E-01 0.396E+00 0.824E-04 0.630E-04 0.167E-01
-.265E+01 0.386E+01 -.777E+03 0.268E+01 -.390E+01 0.776E+03 -.294E-01 0.357E-01 0.515E+00 0.203E-04 0.112E-03 0.168E-01
-.517E+01 -.801E+01 -.782E+03 0.516E+01 0.800E+01 0.781E+03 0.381E-03 0.147E-01 0.448E+00 0.186E-03 -.986E-04 0.165E-01
0.240E+01 0.213E+01 -.781E+03 -.245E+01 -.209E+01 0.781E+03 0.404E-01 -.349E-01 0.507E+00 0.108E-03 -.164E-03 0.167E-01
0.872E+00 -.137E+02 -.771E+03 -.937E+00 0.137E+02 0.770E+03 0.647E-01 -.186E-01 0.531E+00 0.734E-04 -.950E-04 0.167E-01
-.386E+01 0.428E+01 -.789E+03 0.386E+01 -.429E+01 0.788E+03 0.110E-01 0.636E-02 0.370E+00 -.255E-04 -.156E-03 0.169E-01
-.386E+02 0.212E+02 -.243E+04 0.391E+02 -.212E+02 0.242E+04 -.524E+00 0.681E-01 0.108E+01 -.652E-04 0.186E-04 0.536E-02
0.459E+01 0.792E+02 -.256E+04 -.440E+01 -.795E+02 0.256E+04 -.191E+00 0.338E+00 0.985E+00 0.497E-04 -.211E-05 0.522E-02
0.589E+02 0.200E+02 -.244E+04 -.590E+02 -.202E+02 0.244E+04 0.994E-01 0.133E+00 0.207E+01 0.121E-03 0.745E-05 0.471E-02
-.318E+02 0.533E+02 -.260E+04 0.318E+02 -.533E+02 0.260E+04 -.117E-02 0.138E-01 0.684E+00 -.132E-03 0.634E-06 0.513E-02
0.105E+02 -.835E+02 -.253E+04 -.104E+02 0.839E+02 0.253E+04 -.182E+00 -.389E+00 0.827E+00 0.496E-04 -.513E-04 0.519E-02
0.491E+01 -.212E+02 -.263E+04 -.492E+01 0.212E+02 0.263E+04 0.127E-01 0.122E-02 0.932E+00 -.125E-04 -.577E-04 0.512E-02
0.429E+02 -.483E+02 -.259E+04 -.430E+02 0.486E+02 0.259E+04 0.134E+00 -.243E+00 0.743E+00 0.347E-05 0.503E-04 0.514E-02
0.150E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.246E-02 0.236E-01 0.952E+00 -.105E-03 -.139E-04 0.502E-02
0.325E+02 0.415E+02 -.260E+04 -.327E+02 -.419E+02 0.260E+04 0.188E+00 0.354E+00 0.120E+01 0.813E-04 -.446E-04 0.519E-02
0.366E+02 0.678E+01 -.260E+04 -.369E+02 -.677E+01 0.260E+04 0.376E+00 -.125E-01 0.108E+01 0.385E-04 0.642E-04 0.518E-02
-.629E+01 0.166E+02 -.263E+04 0.627E+01 -.167E+02 0.263E+04 0.126E-01 -.836E-04 0.975E+00 -.275E-05 -.727E-04 0.518E-02
-.533E+02 0.101E+02 -.258E+04 0.533E+02 -.100E+02 0.258E+04 -.458E-01 -.145E-01 0.815E+00 -.984E-04 0.793E-04 0.505E-02
-.557E+01 0.288E+01 -.263E+04 0.556E+01 -.294E+01 0.263E+04 0.166E-02 0.628E-01 0.991E+00 0.101E-03 -.775E-04 0.501E-02
-.444E+02 -.569E+02 -.257E+04 0.444E+02 0.569E+02 0.257E+04 0.118E-01 0.508E-01 0.532E+00 -.978E-05 0.141E-04 0.493E-02
-.743E+00 -.313E+02 -.262E+04 0.777E+00 0.312E+02 0.262E+04 -.340E-01 0.286E-01 0.966E+00 0.169E-04 -.776E-04 0.509E-02
-.104E+02 -.209E+02 -.262E+04 0.104E+02 0.209E+02 0.262E+04 0.355E-01 0.189E-02 0.984E+00 -.490E-04 0.157E-03 0.495E-02
-.482E+02 0.894E+02 -.276E+03 0.523E+02 -.965E+02 0.275E+03 -.402E+01 0.706E+01 0.116E+01 -.227E-04 0.118E-04 -.479E-03
-.483E+02 -.664E+02 -.253E+03 0.522E+02 0.721E+02 0.249E+03 -.382E+01 -.569E+01 0.401E+01 -.241E-04 -.246E-04 -.460E-03
-.352E+02 0.777E+00 -.315E+03 0.419E+02 -.438E+00 0.317E+03 -.686E+01 -.362E+00 -.178E+01 -.688E-04 -.642E-05 -.480E-03
0.541E+02 -.782E+02 -.326E+03 -.578E+02 0.854E+02 0.327E+03 0.364E+01 -.723E+01 -.163E+01 0.294E-04 -.700E-04 -.469E-03
0.234E+01 0.266E+02 -.170E+04 -.338E+02 -.204E+02 0.172E+04 0.312E+02 -.627E+01 -.224E+02 -.918E-04 -.392E-04 -.306E-02
0.141E+03 0.629E+02 -.187E+04 -.159E+03 -.100E+03 0.186E+04 0.171E+02 0.373E+02 0.487E+01 -.218E-04 0.485E-04 -.297E-02
-.319E+03 0.272E+02 -.142E+04 0.368E+03 -.282E+02 0.141E+04 -.486E+02 0.996E+00 0.990E+01 -.646E-04 -.608E-04 -.281E-02
0.139E+03 -.244E+03 -.141E+04 -.161E+03 0.286E+03 0.143E+04 0.224E+02 -.419E+02 -.147E+02 -.368E-04 -.562E-04 -.282E-02
0.975E+02 0.187E+03 -.146E+04 -.101E+03 -.195E+03 0.146E+04 0.395E+01 0.742E+01 -.162E+01 -.501E-04 -.405E-04 -.281E-02
-----------------------------------------------------------------------------------------------
-.149E+02 0.853E+01 0.226E+02 -.568E-13 -.256E-12 0.182E-11 0.149E+02 -.853E+01 -.233E+02 -.367E-03 -.222E-03 0.675E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08421 6.40077 29.03871 -0.004444 0.004532 -0.052783
9.69892 8.80012 29.03846 -0.000922 -0.002364 -0.056069
8.31361 6.40082 29.03858 0.003554 0.005826 -0.052746
6.92706 8.80099 29.03569 -0.002070 0.003294 -0.072714
12.47017 3.99955 29.04034 0.000856 0.000618 -0.038202
11.08348 1.59923 29.03629 -0.001698 0.003762 -0.065682
9.69891 3.99946 29.03611 0.000139 -0.002196 -0.069291
2.76908 1.59962 29.04004 -0.001587 0.004892 -0.044096
15.24213 8.80217 29.03648 -0.001455 0.004025 -0.064012
13.85609 6.40111 29.03976 -0.002441 0.000511 -0.038178
12.47074 8.80091 29.03646 0.001165 0.003277 -0.065243
5.54143 6.40108 29.03930 -0.000527 0.002936 -0.041851
8.31432 1.59894 29.03622 0.002277 0.001381 -0.066864
6.92785 3.99970 29.03935 -0.000559 0.002066 -0.044732
5.54179 1.59897 29.03992 -0.002342 0.001046 -0.041236
4.15514 3.99987 29.03863 -0.003967 0.001620 -0.043751
12.47048 7.19828 2.27423 0.002995 -0.007178 -0.002340
11.08615 4.80014 2.27365 0.006305 -0.004028 -0.004893
9.69931 7.19952 2.27766 0.002945 -0.003793 0.014144
2.77297 4.79682 2.28360 0.006689 -0.006758 0.034387
11.08359 9.60003 2.27396 -0.001511 -0.002799 -0.004464
4.15417 2.40247 2.28238 -0.001894 0.000798 0.029048
8.31471 9.60076 2.27287 0.004723 -0.000162 -0.009940
1.39048 2.40257 2.27917 0.021088 0.007911 0.013031
8.31375 4.80054 2.27234 0.001120 -0.003665 -0.009467
6.92827 7.20016 2.27295 0.001439 -0.002124 -0.002335
5.53800 4.79761 2.27940 -0.003079 -0.006105 0.016568
4.15544 7.19490 2.27527 0.000524 -0.017966 0.002853
9.70087 2.39777 2.27346 0.007925 -0.000394 -0.005743
13.85757 9.60135 2.27325 0.000269 -0.001754 -0.009051
6.92268 2.40098 2.27511 -0.014212 0.004830 -0.001707
11.08535 0.00031 2.27197 0.008736 0.000616 -0.015527
5.53157 3.19736 4.54017 0.006754 0.000314 0.050114
4.15795 5.58868 4.54615 0.004022 0.006801 0.058962
2.78297 3.20135 4.55701 -0.008606 -0.006154 0.053500
12.47111 5.59582 4.52937 -0.004141 0.001720 0.048418
6.93324 0.79609 4.52205 0.002142 0.001822 0.034747
11.08969 7.99581 4.52574 0.003538 0.003704 0.034523
4.15677 0.79052 4.52716 -0.001293 -0.003620 0.046147
13.86189 7.99680 4.52060 0.001383 0.002819 0.032845
9.70065 5.59170 4.52878 -0.003218 -0.005116 0.038602
8.31947 3.18835 4.51502 -0.001033 -0.001924 0.025519
6.93191 5.59946 4.52151 0.004822 0.003254 0.036757
11.08980 3.19222 4.52232 -0.002696 -0.001717 0.038956
8.31315 7.99570 4.52682 -0.005284 0.000804 0.035823
1.38385 0.79694 4.52135 -0.001324 -0.001397 0.035414
5.53974 7.99974 4.51781 -0.000216 0.001728 0.030868
9.70177 0.79425 4.53150 0.002031 0.000968 0.027943
6.95417 3.98581 6.77884 -0.011321 -0.003282 -0.010015
5.55342 1.56618 6.81571 -0.002101 -0.000389 0.014201
4.15639 3.98150 6.88094 -0.015111 0.004801 -0.017540
8.32040 1.58485 6.83484 0.000024 -0.004648 0.009374
5.55626 6.40745 6.81219 -0.009044 -0.002377 0.015650
15.24626 8.79142 6.82689 0.000486 0.002370 0.005165
13.84917 6.40423 6.82075 0.002751 -0.001975 0.011187
12.47613 8.78755 6.82446 -0.001924 0.001994 0.004479
2.76442 1.56712 6.81930 0.000942 0.004303 0.016215
12.45301 3.99021 6.82223 0.000617 -0.000531 0.012038
11.08638 1.58677 6.82757 -0.002956 -0.000433 0.009743
9.70543 3.98786 6.82955 0.007563 0.002392 0.007202
9.70256 8.78215 6.82575 -0.004143 -0.000527 0.004589
8.32052 6.38987 6.83908 0.002240 0.005403 0.014475
6.93081 8.78774 6.82328 -0.000370 -0.001647 0.003274
11.08441 6.39033 6.82816 -0.003075 -0.000545 0.004009
7.25541 3.39017 9.57796 0.061201 0.045218 -0.145771
7.25195 4.91654 9.21930 0.071728 0.006120 -0.155865
5.18080 4.15155 9.37676 -0.125625 -0.021769 -0.137222
3.80131 4.93666 9.32032 -0.058321 -0.000144 0.010782
6.76231 4.22514 9.72641 -0.200726 -0.065773 -0.442690
4.20829 4.06907 9.12441 -0.112075 0.004513 0.040458
8.50096 4.48327 11.75871 0.300309 0.077661 0.220211
6.45858 5.72574 12.45094 0.001961 0.047935 -0.203665
7.08127 4.47935 12.04699 0.070050 -0.095330 0.893466
-----------------------------------------------------------------------------------
total drift: 0.000150 0.000299 0.006747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4381808341 eV
energy without entropy= -455.4397289567 energy(sigma->0) = -455.43869687
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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 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.203 7.793
5 0.375 0.215 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.214 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.793
11 0.375 0.214 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.198 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.273 7.202 7.840
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.202 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.197 7.838
34 0.366 0.274 7.197 7.836
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 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 0.350 2.119
66 1.142 0.624 0.344 2.111
67 1.134 0.724 0.335 2.192
68 1.169 0.623 0.349 2.141
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.625 0.000 0.780
72 0.155 0.623 0.000 0.778
73 0.523 0.695 0.113 1.330
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tot 29.43 21.49 462.33 513.25
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): 6461.311
User time (sec): 5034.142
System time (sec): 1427.169
Elapsed time (sec): 6465.696
Maximum memory used (kb): 222788.
Average memory used (kb): N/A
Minor page faults: 157492
Major page faults: 0
Voluntary context switches: 3273