iterations/neb1_max1_image01_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 05:33:37
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 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.78
6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.78 29 2.78
24 2.78
7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.78
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.78 30 2.78
28 2.78
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.78
11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78
27 2.78
15 0.416 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.78
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78
22 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77
41 2.77 1 2.78 3 2.78 2 2.78
20 1.000 0.500 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.77 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.250 0.250 0.078- 33 2.77 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.78 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77
27 2.77 7 2.78 14 2.78 3 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
16 2.78 33 2.78 14 2.78 12 2.78
28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 48 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.77 13 2.78 9 2.78 11 2.78
31 0.499 0.250 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 30 2.77 26 2.77 24 2.77
28 2.77 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 20 2.78 40 2.78 27 2.78 47 2.78
53 2.79 28 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.80 58 2.80 64 2.80
37 0.583 0.083 0.156- 30 2.76 42 2.77 21 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.77 23 2.77 45 2.77 22 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.583 0.582 0.156- 18 2.77 43 2.77 25 2.77 36 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 49 2.77 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.76 46 2.76 29 2.76 18 2.77 48 2.77 42 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 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 44 2.76 32 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 47 2.76 40 2.77 32 2.77 37 2.77 46 2.77 44 2.77 30 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.77 33 2.77 52 2.77 62 2.77 43 2.78 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 57 2.79 37 2.79 39 2.79 49 2.80 51 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80
35 2.81 33 2.84 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80
40 2.80
56 0.667 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 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.483 0.355 0.328- 69 0.98 66 1.54 67 2.25
66 0.401 0.513 0.318- 69 0.98 65 1.54 67 2.22 49 2.64
67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71
68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64
69 0.396 0.441 0.336- 66 0.98 65 0.98
70 0.167 0.429 0.315- 68 0.98 67 1.00
71 0.538 0.462 0.404-
72 0.287 0.592 0.428-
73 0.406 0.468 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666138810 0.666370670 0.999937280
0.416188850 0.916322160 0.999915450
0.416186110 0.666382020 0.999928550
0.166153370 0.916385390 0.999880270
0.916180480 0.416336060 0.000000590
0.916154160 0.166373200 0.999926210
0.666202820 0.416327720 0.999905270
0.166170480 0.166384670 0.000015970
0.916112940 0.916403960 0.999880930
0.916130560 0.666358990 0.999950990
0.666167700 0.916341730 0.999902450
0.166138880 0.666380480 0.999918790
0.666223860 0.166305100 0.999917240
0.416192870 0.416313230 0.999916230
0.416176240 0.166314130 0.999987060
0.166152090 0.416319130 0.999996140
0.749548850 0.749595050 0.078118680
0.749580480 0.499659130 0.078127080
0.499570490 0.749627820 0.078149400
0.999670530 0.499576390 0.078258060
0.499524070 0.999619480 0.078126930
0.249504310 0.249777650 0.078302270
0.249590260 0.999690620 0.078104310
0.999735040 0.249801360 0.078244010
0.499570110 0.499629970 0.078057110
0.249542560 0.749690550 0.078054240
0.249512440 0.499607130 0.078138020
0.999563340 0.749554270 0.078076110
0.749616200 0.249641910 0.078114500
0.749510900 0.999701930 0.078106180
0.499388980 0.249695090 0.078125210
0.999509520 0.999792240 0.078062820
0.332076310 0.332838000 0.156319870
0.083589560 0.581922210 0.156437910
0.083993480 0.333243480 0.156958420
0.833088970 0.582569670 0.155912310
0.583485470 0.082677730 0.155690750
0.583490210 0.832493010 0.155810020
0.333390680 0.082101710 0.155865900
0.833457410 0.832710790 0.155593420
0.583439220 0.582182770 0.155893050
0.584011470 0.331845430 0.155402470
0.333295390 0.583059470 0.155554240
0.833784780 0.332226700 0.155680810
0.333100690 0.832600210 0.155796670
0.083020700 0.082853240 0.155681210
0.082684440 0.833121330 0.155444910
0.833360360 0.082543900 0.155986180
0.418937460 0.415008270 0.233397620
0.418837520 0.162928130 0.234779080
0.166585160 0.414870940 0.237214810
0.667566360 0.164814710 0.235376910
0.166911700 0.667554930 0.234429360
0.916910890 0.915509730 0.235130460
0.915035930 0.667044740 0.234870550
0.667245570 0.915101960 0.235079310
0.167308730 0.163087300 0.234974570
0.914931050 0.415465760 0.235065960
0.916978690 0.165125610 0.235185210
0.667506390 0.415140660 0.235157660
0.417406190 0.914576740 0.235136080
0.417398060 0.665601570 0.235387570
0.167091350 0.915201840 0.235015820
0.666617750 0.665419670 0.235215120
0.482619090 0.355150950 0.328248770
0.401323940 0.512679880 0.317599230
0.251891250 0.435675990 0.322803880
0.086825250 0.520989110 0.320402350
0.396415560 0.440976090 0.335772660
0.167393410 0.429313830 0.314579680
0.538078050 0.461662380 0.404000590
0.287058990 0.591824380 0.427665080
0.406412370 0.468325370 0.410120540
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 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)
0.66613881 0.66637067 0.99993728
0.41618885 0.91632216 0.99991545
0.41618611 0.66638202 0.99992855
0.16615337 0.91638539 0.99988027
0.91618048 0.41633606 0.00000059
0.91615416 0.16637320 0.99992621
0.66620282 0.41632772 0.99990527
0.16617048 0.16638467 0.00001597
0.91611294 0.91640396 0.99988093
0.91613056 0.66635899 0.99995099
0.66616770 0.91634173 0.99990245
0.16613888 0.66638048 0.99991879
0.66622386 0.16630510 0.99991724
0.41619287 0.41631323 0.99991623
0.41617624 0.16631413 0.99998706
0.16615209 0.41631913 0.99999614
0.74954885 0.74959505 0.07811868
0.74958048 0.49965913 0.07812708
0.49957049 0.74962782 0.07814940
0.99967053 0.49957639 0.07825806
0.49952407 0.99961948 0.07812693
0.24950431 0.24977765 0.07830227
0.24959026 0.99969062 0.07810431
0.99973504 0.24980136 0.07824401
0.49957011 0.49962997 0.07805711
0.24954256 0.74969055 0.07805424
0.24951244 0.49960713 0.07813802
0.99956334 0.74955427 0.07807611
0.74961620 0.24964191 0.07811450
0.74951090 0.99970193 0.07810618
0.49938898 0.24969509 0.07812521
0.99950952 0.99979224 0.07806282
0.33207631 0.33283800 0.15631987
0.08358956 0.58192221 0.15643791
0.08399348 0.33324348 0.15695842
0.83308897 0.58256967 0.15591231
0.58348547 0.08267773 0.15569075
0.58349021 0.83249301 0.15581002
0.33339068 0.08210171 0.15586590
0.83345741 0.83271079 0.15559342
0.58343922 0.58218277 0.15589305
0.58401147 0.33184543 0.15540247
0.33329539 0.58305947 0.15555424
0.83378478 0.33222670 0.15568081
0.33310069 0.83260021 0.15579667
0.08302070 0.08285324 0.15568121
0.08268444 0.83312133 0.15544491
0.83336036 0.08254390 0.15598618
0.41893746 0.41500827 0.23339762
0.41883752 0.16292813 0.23477908
0.16658516 0.41487094 0.23721481
0.66756636 0.16481471 0.23537691
0.16691170 0.66755493 0.23442936
0.91691089 0.91550973 0.23513046
0.91503593 0.66704474 0.23487055
0.66724557 0.91510196 0.23507931
0.16730873 0.16308730 0.23497457
0.91493105 0.41546576 0.23506596
0.91697869 0.16512561 0.23518521
0.66750639 0.41514066 0.23515766
0.41740619 0.91457674 0.23513608
0.41739806 0.66560157 0.23538757
0.16709135 0.91520184 0.23501582
0.66661775 0.66541967 0.23521512
0.48261909 0.35515095 0.32824877
0.40132394 0.51267988 0.31759923
0.25189125 0.43567599 0.32280388
0.08682525 0.52098911 0.32040235
0.39641556 0.44097609 0.33577266
0.16739341 0.42931383 0.31457968
0.53807805 0.46166238 0.40400059
0.28705899 0.59182438 0.42766508
0.40641237 0.46832537 0.41012054
position of ions in cartesian coordinates (Angst):
11.07940679 6.39818265 29.05058795
9.69383017 8.79810113 29.04995374
8.30826913 6.39829163 29.05033433
6.92206233 8.79870824 29.04893167
12.46553942 3.99746609 0.00001714
11.07959101 1.59743844 29.05026634
9.69401588 3.99738601 29.04965799
2.76466058 1.59754857 0.00046397
15.23689199 8.79888654 29.04895085
13.85097556 6.39807050 29.05098626
12.46542915 8.79828903 29.04957606
5.53601198 6.39827684 29.05005077
8.30826127 1.59678457 29.05000574
6.92210026 3.99724689 29.04997640
5.53605839 1.59687127 29.05203418
4.14995586 3.99730353 29.05229798
12.46551574 7.19726462 2.26953593
11.08035916 4.79749563 2.26977997
9.69421234 7.19757926 2.27042842
13.85262385 4.79670120 2.27358525
11.07951394 9.59788343 2.26977561
4.15085922 2.39824935 2.27486966
8.30891716 9.59856649 2.26911845
12.46872369 2.39847700 2.27317707
8.30835755 4.79721565 2.26774717
6.92252544 7.19818156 2.26766379
5.53586658 4.79699635 2.27009780
15.23717531 7.19687306 2.26829917
9.69479724 2.39694604 2.26941449
13.85154997 9.59867508 2.26917277
6.92084789 2.39745665 2.26972564
16.62376028 9.59954219 2.26791306
5.52676762 3.19575638 4.54146897
4.15260573 5.58734764 4.54489832
2.77854586 3.19964961 4.56002039
12.46581986 5.59356425 4.52962837
6.92736488 0.79383328 4.52319152
11.08398091 7.99321245 4.52665660
4.15139583 0.78830261 4.52828005
13.85654950 7.99530347 4.52036385
9.69583330 5.58984941 4.52906882
8.31444526 3.18622618 4.51481629
6.92737363 5.59826708 4.51922558
11.08577051 3.18988696 4.52290274
8.30853161 7.99424173 4.52626875
1.37973498 0.79551845 4.52291436
5.53508051 7.99924528 4.51604928
9.69696090 0.79254831 4.53177447
6.94529527 3.98471726 6.78076338
5.54679361 1.56436047 6.82089812
4.14672929 3.98339868 6.89166195
8.31488353 1.58247454 6.83826652
5.55109066 6.40955337 6.81073791
15.24078166 8.79030056 6.83110656
13.84264093 6.40465476 6.82355554
12.47050678 8.78638534 6.82962052
2.75900143 1.56588875 6.82657758
12.44686265 3.98910987 6.82923268
11.08181654 1.58545966 6.83269718
9.70188803 3.98598841 6.83189678
9.69765105 8.78134242 6.83126983
8.31737952 6.39079811 6.83857622
6.92590067 8.78734434 6.82777599
11.07944493 6.38905159 6.83356613
7.31951108 3.40999499 9.53641789
7.29145362 4.92251484 9.22702308
5.20784113 4.18315914 9.37823071
3.85069991 5.00229622 9.30846048
6.83954853 4.23404825 9.75500503
4.23575372 4.12207263 9.13929788
8.52481980 4.43266843 11.73719083
6.46334313 5.68242369 12.42470130
7.10199153 4.49664337 11.91499013
--------------------------------------------------------------------------------------------------------
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 4752 (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) : 0.4222472E+04 (-0.2538715E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14404.519865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161519
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400519.52798505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31872068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00247864
eigenvalues EBANDS = 2457.68042219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.47173598 eV
energy without entropy = 4222.47421462 energy(sigma->0) = 4222.47256220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4328162E+04 (-0.3928772E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14404.519865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161519
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400519.52798505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31872068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00233789
eigenvalues EBANDS = -1870.48643652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.69030620 eV
energy without entropy = -105.69264409 energy(sigma->0) = -105.69108550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3207106E+03 (-0.3003819E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14404.519865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161519
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400519.52798505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31872068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01347450
eigenvalues EBANDS = -2191.20815751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.40089058 eV
energy without entropy = -426.41436508 energy(sigma->0) = -426.40538208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8426289E+01 (-0.8280102E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14404.519865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161519
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400519.52798505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31872068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01198072
eigenvalues EBANDS = -2199.63295243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82717928 eV
energy without entropy = -434.83916000 energy(sigma->0) = -434.83117285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2936947E+00 (-0.2929511E+00)
number of electron 674.0000011 magnetization 69.8729438
augmentation part 188.4405477 magnetization 53.7433420
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14404.519865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10135E+02 rms(broyden)= 0.10135E+02
rms(prec ) = 0.10206E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161519
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400519.52798505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31872068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01206463
eigenvalues EBANDS = -2199.92673103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12087397 eV
energy without entropy = -435.13293860 energy(sigma->0) = -435.12489551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.4765165E+02 (-0.1076397E+02)
number of electron 674.0000012 magnetization 66.9860145
augmentation part 199.4378343 magnetization 51.0714585
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.796571 electrons x Angstroem
Tr[quadrupol] -14392.065235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018563 eV
added-field ion interaction 33.371710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72367E+01 rms(broyden)= 0.72362E+01
rms(prec ) = 0.77499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.00533444
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399688.49271678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.77386367
PAW double counting = 52218.44943708 -50510.51767588
entropy T*S EENTRO = 0.01447670
eigenvalues EBANDS = -2932.21146517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.46922803 eV
energy without entropy = -387.48370473 energy(sigma->0) = -387.47405360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.4414942E+03 (-0.4729412E+02)
number of electron 674.0000011 magnetization 65.4046079
augmentation part 180.8612511 magnetization 45.1736691
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -6.755365 electrons x Angstroem
Tr[quadrupol] -14393.776718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.335060 eV
added-field ion interaction -444.254454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15221E+02 rms(broyden)= 0.15220E+02
rms(prec ) = 0.20488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
1.0877 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 908.06267376
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400546.29410516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56402186
PAW double counting = 56303.23158489 -54629.55544581
entropy T*S EENTRO = 0.00563357
eigenvalues EBANDS = -1995.48733412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.96345310 eV
energy without entropy = -828.96908667 energy(sigma->0) = -828.96533096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10025
total energy-change (2. order) : 0.3286463E+03 (-0.1227335E+02)
number of electron 674.0000012 magnetization 62.6376532
augmentation part 195.7792956 magnetization 50.4841273
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 2.551762 electrons x Angstroem
Tr[quadrupol] -14406.496013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190495 eV
added-field ion interaction 129.744572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92405E+01 rms(broyden)= 0.92402E+01
rms(prec ) = 0.10420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
1.4203 0.3328 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1483.20626499
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400226.31953154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26404884
PAW double counting = 58337.49378502 -56689.15104652
entropy T*S EENTRO = -0.01419554
eigenvalues EBANDS = -2536.30595104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.31710788 eV
energy without entropy = -500.30291234 energy(sigma->0) = -500.31237604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.8832867E+02 (-0.6728282E+01)
number of electron 674.0000012 magnetization 60.3236138
augmentation part 200.7635042 magnetization 48.1787937
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.015932 electrons x Angstroem
Tr[quadrupol] -14381.192912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.905118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55738E+01 rms(broyden)= 0.55737E+01
rms(prec ) = 0.72677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
1.6790 0.6229 0.3915 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55729859
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399585.60373470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82360506
PAW double counting = 61051.54241946 -59432.34504431
entropy T*S EENTRO = 0.00420674
eigenvalues EBANDS = -2935.47670804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98843930 eV
energy without entropy = -411.99264604 energy(sigma->0) = -411.98984155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) : 0.8622502E+01 (-0.4469688E+01)
number of electron 674.0000012 magnetization 58.6424120
augmentation part 199.6824160 magnetization 44.7769774
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.581910 electrons x Angstroem
Tr[quadrupol] -14409.362115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.195023 eV
added-field ion interaction -92.760208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48619E+01 rms(broyden)= 0.48615E+01
rms(prec ) = 0.69746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.8181 0.6749 0.4202 0.3692 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.69695706
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400257.05027907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77780429
PAW double counting = 61459.79713126 -59832.51614866
entropy T*S EENTRO = -0.00135349
eigenvalues EBANDS = -2169.57956671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.36593741 eV
energy without entropy = -403.36458392 energy(sigma->0) = -403.36548625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.2169916E+02 (-0.2354065E+01)
number of electron 674.0000012 magnetization 56.9368713
augmentation part 199.3856491 magnetization 39.7226411
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.243588 electrons x Angstroem
Tr[quadrupol] -14425.042728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045244 eV
added-field ion interaction -37.257558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40580E+01 rms(broyden)= 0.40577E+01
rms(prec ) = 0.49445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.1063 0.6929 0.4185 0.4185 0.1278 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.34938567
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400542.59518474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.20266429
PAW double counting = 61949.15518348 -60322.96771299
entropy T*S EENTRO = -0.01169774
eigenvalues EBANDS = -1920.30893754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.66678168 eV
energy without entropy = -381.65508393 energy(sigma->0) = -381.66288243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.8255539E+01 (-0.7464543E+00)
number of electron 674.0000012 magnetization 55.8548997
augmentation part 200.4746824 magnetization 39.4625297
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.355899 electrons x Angstroem
Tr[quadrupol] -14415.800798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003706 eV
added-field ion interaction -15.971988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25704E+01 rms(broyden)= 0.25695E+01
rms(prec ) = 0.32005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6379
2.0923 0.5634 0.5634 0.4315 0.4315 0.1270 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.67649446
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400329.22503359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77211721
PAW double counting = 62740.78235092 -61123.75623687
entropy T*S EENTRO = 0.00114500
eigenvalues EBANDS = -2135.17159813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41124309 eV
energy without entropy = -373.41238809 energy(sigma->0) = -373.41162476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.5728344E+00 (-0.3547584E+00)
number of electron 674.0000012 magnetization 55.1736803
augmentation part 200.8138245 magnetization 39.2853836
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.080883 electrons x Angstroem
Tr[quadrupol] -14409.226279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 2.905890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20704E+01 rms(broyden)= 0.20703E+01
rms(prec ) = 0.25089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
2.0881 0.5372 0.5372 0.4837 0.4837 0.1272 0.3174 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55788580
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400176.00815379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08469252
PAW double counting = 62672.01457699 -61055.22241958
entropy T*S EENTRO = -0.00306329
eigenvalues EBANDS = -2305.91711404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.98407748 eV
energy without entropy = -373.98101419 energy(sigma->0) = -373.98305639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) : 0.2871199E+00 (-0.1227439E+00)
number of electron 674.0000012 magnetization 53.7265760
augmentation part 200.8733463 magnetization 37.6895643
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.214031 electrons x Angstroem
Tr[quadrupol] -14405.518950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001340 eV
added-field ion interaction 7.050907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13054E+01 rms(broyden)= 0.13053E+01
rms(prec ) = 0.14416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.0999 0.7885 0.7885 0.4539 0.4539 0.4705 0.1271 0.2444 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.70175478
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400101.20837388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51992849
PAW double counting = 62641.79130541 -61024.79019915
entropy T*S EENTRO = -0.01269830
eigenvalues EBANDS = -2383.20819282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.69695758 eV
energy without entropy = -373.68425928 energy(sigma->0) = -373.69272481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.4857188E+01 (-0.1391759E+00)
number of electron 674.0000012 magnetization 51.4201041
augmentation part 201.0352892 magnetization 35.6184344
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.443149 electrons x Angstroem
Tr[quadrupol] -14399.698167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005745 eV
added-field ion interaction 14.598797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12069E+01 rms(broyden)= 0.12068E+01
rms(prec ) = 0.13133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
2.0825 1.0237 1.0237 0.5202 0.5202 0.3564 0.3564 0.1271 0.2516 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24523982
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399985.50361131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.85270910
PAW double counting = 62660.99638693 -61044.11236981
entropy T*S EENTRO = -0.00441187
eigenvalues EBANDS = -2507.53760639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.55414563 eV
energy without entropy = -378.54973377 energy(sigma->0) = -378.55267501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.5431491E+01 (-0.1451696E+00)
number of electron 674.0000012 magnetization 48.6120697
augmentation part 201.0355431 magnetization 33.2993317
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.839632 electrons x Angstroem
Tr[quadrupol] -14396.070277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020624 eV
added-field ion interaction 50.206590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12242E+01 rms(broyden)= 0.12241E+01
rms(prec ) = 0.14551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
1.8362 1.2202 1.2202 0.6491 0.6491 0.4288 0.4288 0.1271 0.2793 0.2590
0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.83815351
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399905.39696679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.63684781
PAW double counting = 62652.74781185 -61034.72251387
entropy T*S EENTRO = -0.01674034
eigenvalues EBANDS = -2626.58174708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98563700 eV
energy without entropy = -383.96889666 energy(sigma->0) = -383.98005688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.5298067E+01 (-0.2006086E+00)
number of electron 674.0000012 magnetization 47.4186840
augmentation part 200.9387405 magnetization 32.6319996
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.065791 electrons x Angstroem
Tr[quadrupol] -14395.472223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033231 eV
added-field ion interaction 73.269740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11477E+01 rms(broyden)= 0.11470E+01
rms(prec ) = 0.12408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
1.8181 1.8181 0.6608 0.6608 0.6541 0.6541 0.3605 0.3605 0.1271 0.2540
0.2112 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.88869630
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399896.02114276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.51880293
PAW double counting = 62582.01693121 -60961.38173071
entropy T*S EENTRO = -0.00045947
eigenvalues EBANDS = -2663.81431964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.28370425 eV
energy without entropy = -389.28324477 energy(sigma->0) = -389.28355109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) :-0.5195254E-01 (-0.3901307E-01)
number of electron 674.0000012 magnetization 44.9809438
augmentation part 200.5746825 magnetization 30.4763293
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.060349 electrons x Angstroem
Tr[quadrupol] -14396.438922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032893 eV
added-field ion interaction 79.222978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67585E+00 rms(broyden)= 0.67545E+00
rms(prec ) = 0.70411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
1.9299 1.9299 0.7800 0.7800 0.6498 0.6498 0.4058 0.4058 0.1271 0.3127
0.2405 0.2405 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.84227274
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399918.05742198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.48993301
PAW double counting = 62559.16004302 -60938.00232824
entropy T*S EENTRO = -0.00643742
eigenvalues EBANDS = -2648.27123580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.33565678 eV
energy without entropy = -389.32921936 energy(sigma->0) = -389.33351098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.4248505E+01 (-0.6206446E-01)
number of electron 674.0000012 magnetization 42.3767850
augmentation part 200.7780673 magnetization 28.4670255
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.145214 electrons x Angstroem
Tr[quadrupol] -14394.817943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038369 eV
added-field ion interaction 82.146698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89930E+00 rms(broyden)= 0.89895E+00
rms(prec ) = 0.97665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
2.0768 2.0768 0.7595 0.7595 0.7217 0.7217 0.4904 0.4904 0.3816 0.1271
0.3000 0.2335 0.2335 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.76051703
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399891.11233626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.34247457
PAW double counting = 62589.52318550 -60968.62527417
entropy T*S EENTRO = -0.01131550
eigenvalues EBANDS = -2678.97093061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.58416155 eV
energy without entropy = -393.57284604 energy(sigma->0) = -393.58038971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.2167775E+01 (-0.6599980E-01)
number of electron 674.0000012 magnetization 38.5968532
augmentation part 200.5047432 magnetization 25.7731169
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.073488 electrons x Angstroem
Tr[quadrupol] -14394.653215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033713 eV
added-field ion interaction 73.798918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76470E+00 rms(broyden)= 0.76403E+00
rms(prec ) = 0.90281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.2942 2.2942 1.0104 1.0104 0.7494 0.6216 0.6216 0.3962 0.3962 0.3695
0.1271 0.2676 0.1948 0.2294 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.41739263
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399900.65389201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.79043654
PAW double counting = 62575.74281695 -60955.20904270
entropy T*S EENTRO = -0.01149004
eigenvalues EBANDS = -2661.33767584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.75193656 eV
energy without entropy = -395.74044652 energy(sigma->0) = -395.74810655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12350
total energy-change (2. order) :-0.4389721E+01 (-0.1227789E+00)
number of electron 674.0000012 magnetization 34.3733275
augmentation part 200.3858028 magnetization 22.9032418
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.992575 electrons x Angstroem
Tr[quadrupol] -14395.078780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028822 eV
added-field ion interaction 59.352004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67723E+00 rms(broyden)= 0.67717E+00
rms(prec ) = 0.79583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7569
2.7283 2.4669 1.1407 1.1407 0.6155 0.6155 0.6698 0.5443 0.3994 0.3994
0.1271 0.3252 0.2745 0.1953 0.2339 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.97536890
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399924.48879865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.56149024
PAW double counting = 62492.39871264 -60871.11799006
entropy T*S EENTRO = -0.01284091
eigenvalues EBANDS = -2624.96711740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.14165733 eV
energy without entropy = -400.12881642 energy(sigma->0) = -400.13737702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12624
total energy-change (2. order) :-0.3945620E+01 (-0.1291577E+00)
number of electron 674.0000012 magnetization 29.6901938
augmentation part 200.1988509 magnetization 19.8328757
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.843728 electrons x Angstroem
Tr[quadrupol] -14396.318476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020826 eV
added-field ion interaction 45.416801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64400E+00 rms(broyden)= 0.64398E+00
rms(prec ) = 0.74652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
3.9019 2.2782 1.2176 1.2176 0.6271 0.6271 0.6864 0.6864 0.4138 0.4138
0.3604 0.1271 0.2777 0.2360 0.2360 0.1953 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.04816265
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399958.57919601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.74023197
PAW double counting = 62397.07916254 -60774.97773501
entropy T*S EENTRO = -0.01776093
eigenvalues EBANDS = -2578.88966056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.08727743 eV
energy without entropy = -404.06951651 energy(sigma->0) = -404.08135712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12677
total energy-change (2. order) :-0.3566469E+01 (-0.1272957E+00)
number of electron 674.0000012 magnetization 24.9003515
augmentation part 200.0516812 magnetization 16.7487058
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.646203 electrons x Angstroem
Tr[quadrupol] -14397.746209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012216 eV
added-field ion interaction 32.856234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64585E+00 rms(broyden)= 0.64584E+00
rms(prec ) = 0.78526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
4.6415 2.2801 1.2921 1.2921 0.6462 0.6462 0.6938 0.6938 0.4143 0.4143
0.4374 0.1271 0.2867 0.2867 0.2277 0.2277 0.1952 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.49620551
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399991.14964266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.15755385
PAW double counting = 62312.48393297 -60689.91908945
entropy T*S EENTRO = -0.02631806
eigenvalues EBANDS = -2535.20590684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65374677 eV
energy without entropy = -407.62742871 energy(sigma->0) = -407.64497408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12621
total energy-change (2. order) :-0.2575380E+01 (-0.1146868E+00)
number of electron 674.0000012 magnetization 23.5192625
augmentation part 199.9438568 magnetization 17.4572974
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.493012 electrons x Angstroem
Tr[quadrupol] -14400.509785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007111 eV
added-field ion interaction 42.718796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65730E+00 rms(broyden)= 0.65729E+00
rms(prec ) = 0.80200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
4.6606 2.2862 1.2979 1.2979 0.6481 0.6481 0.6890 0.6890 0.4144 0.4144
0.4384 0.1271 0.2863 0.2863 0.2258 0.2258 0.1973 0.1973 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.36387305
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400025.42764759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34821986
PAW double counting = 62228.44219459 -60605.54028240
entropy T*S EENTRO = -0.01954278
eigenvalues EBANDS = -2511.90545908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22912645 eV
energy without entropy = -410.20958367 energy(sigma->0) = -410.22261219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.5362361E+00 (-0.1093808E-01)
number of electron 674.0000012 magnetization 23.2927785
augmentation part 199.9094859 magnetization 17.8714284
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.441922 electrons x Angstroem
Tr[quadrupol] -14401.687198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005713 eV
added-field ion interaction 44.884538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62111E+00 rms(broyden)= 0.62111E+00
rms(prec ) = 0.74759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
4.6588 2.2856 1.2972 1.2972 0.6487 0.6487 0.6892 0.6892 0.4142 0.4142
0.4409 0.2865 0.2865 0.1271 0.2234 0.2234 0.1959 0.2067 0.0890 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.53101175
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400040.38212116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92077598
PAW double counting = 62201.07915239 -60578.12086486
entropy T*S EENTRO = -0.01896907
eigenvalues EBANDS = -2499.28386545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76536252 eV
energy without entropy = -410.74639344 energy(sigma->0) = -410.75903949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.1710334E+00 (-0.1727882E-02)
number of electron 674.0000012 magnetization 23.7285455
augmentation part 199.9088283 magnetization 18.4252803
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.453317 electrons x Angstroem
Tr[quadrupol] -14401.946518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006012 eV
added-field ion interaction 50.099445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60926E+00 rms(broyden)= 0.60926E+00
rms(prec ) = 0.72701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
4.6659 2.2844 1.2976 1.2976 0.5810 0.6581 0.6581 0.6793 0.6793 0.4556
0.4132 0.4132 0.1271 0.2721 0.2721 0.2843 0.2843 0.2285 0.2285 0.1951
0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.74562071
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400042.38626811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74831142
PAW double counting = 62197.14460885 -60574.18967477
entropy T*S EENTRO = -0.01920823
eigenvalues EBANDS = -2502.48930367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93639589 eV
energy without entropy = -410.91718766 energy(sigma->0) = -410.92999315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.6874059E-01 (-0.5169250E-03)
number of electron 674.0000012 magnetization 23.8323309
augmentation part 199.9086626 magnetization 18.3139877
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.484904 electrons x Angstroem
Tr[quadrupol] -14401.975833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006879 eV
added-field ion interaction 55.037208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57678E+00 rms(broyden)= 0.57678E+00
rms(prec ) = 0.67427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
4.6403 2.2780 1.0980 1.2954 1.2954 0.6691 0.6691 0.6754 0.6754 0.4262
0.4262 0.4281 0.3745 0.3745 0.1271 0.2848 0.2848 0.2300 0.2300 0.1950
0.1896 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.68251698
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400041.46948825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77308795
PAW double counting = 62204.90044171 -60581.93447675
entropy T*S EENTRO = -0.02131174
eigenvalues EBANDS = -2508.30794309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86765530 eV
energy without entropy = -410.84634356 energy(sigma->0) = -410.86055139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.1284386E+00 (-0.1374062E-03)
number of electron 674.0000012 magnetization 23.1850703
augmentation part 199.9079176 magnetization 17.6187331
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.497605 electrons x Angstroem
Tr[quadrupol] -14402.053903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007244 eV
added-field ion interaction 57.963408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56845E+00 rms(broyden)= 0.56845E+00
rms(prec ) = 0.66046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7745
4.6061 2.2731 1.5834 1.2910 1.2910 0.6755 0.6755 0.6831 0.6831 0.4318
0.4318 0.4222 0.4222 0.4173 0.1271 0.2854 0.2854 0.2271 0.2271 0.1947
0.1901 0.1941 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.60835134
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400041.17209672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63280962
PAW double counting = 62206.67880383 -60583.71359971
entropy T*S EENTRO = -0.02183506
eigenvalues EBANDS = -2511.51804509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99609390 eV
energy without entropy = -410.97425883 energy(sigma->0) = -410.98881554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.2058270E+00 (-0.7546419E-03)
number of electron 674.0000012 magnetization 27.4080563
augmentation part 199.8945643 magnetization 22.1869582
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.477461 electrons x Angstroem
Tr[quadrupol] -14402.333763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006669 eV
added-field ion interaction 55.616940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56148E+00 rms(broyden)= 0.56148E+00
rms(prec ) = 0.64345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
5.6216 5.5293 2.3047 1.4023 1.4023 0.9786 0.9786 0.7384 0.6469 0.6469
0.5724 0.5724 0.3959 0.3959 0.1271 0.3252 0.3252 0.2748 0.2748 0.2318
0.2318 0.1952 0.1834 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.26245849
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400045.72577482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44092883
PAW double counting = 62197.86044869 -60574.86672692
entropy T*S EENTRO = -0.02157534
eigenvalues EBANDS = -2504.66119777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20192093 eV
energy without entropy = -411.18034559 energy(sigma->0) = -411.19472915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17648
total energy-change (2. order) : 0.1732320E+00 (-0.2448068E-01)
number of electron 674.0000012 magnetization 32.0289717
augmentation part 199.9630249 magnetization 24.3740222
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.503665 electrons x Angstroem
Tr[quadrupol] -14400.676523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007421 eV
added-field ion interaction 58.669312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69762E+00 rms(broyden)= 0.69761E+00
rms(prec ) = 0.86032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
9.0005 5.9178 2.3445 1.4882 1.4882 1.0304 1.0304 0.6519 0.6519 0.7090
0.5725 0.5725 0.3969 0.3969 0.3895 0.3895 0.1271 0.2894 0.2894 0.2463
0.2318 0.2318 0.1952 0.1831 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.31407801
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400032.64936562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13278339
PAW double counting = 62202.75210580 -60579.74509980
entropy T*S EENTRO = -0.01930571
eigenvalues EBANDS = -2521.32340291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02868894 eV
energy without entropy = -411.00938323 energy(sigma->0) = -411.02225370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17610
total energy-change (2. order) : 0.1064284E+01 (-0.1958767E-01)
number of electron 674.0000012 magnetization 30.5516554
augmentation part 199.9442714 magnetization 21.0941605
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.544470 electrons x Angstroem
Tr[quadrupol] -14400.162813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008673 eV
added-field ion interaction 63.422431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68707E+00 rms(broyden)= 0.68706E+00
rms(prec ) = 0.79369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
7.9725 6.0578 2.3294 1.4879 1.4879 1.0169 1.0169 0.6504 0.6504 0.7284
0.5653 0.5653 0.3974 0.3974 0.3879 0.3879 0.1330 0.1271 0.2897 0.2897
0.2318 0.2318 0.2476 0.1952 0.1831 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.06594628
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400037.51841850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.63281151
PAW double counting = 62219.91558705 -60596.79335384
entropy T*S EENTRO = -0.01259554
eigenvalues EBANDS = -2521.76390021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96440534 eV
energy without entropy = -409.95180980 energy(sigma->0) = -409.96020682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12737
total energy-change (2. order) :-0.5694225E+00 (-0.1234412E-02)
number of electron 674.0000012 magnetization 20.4227704
augmentation part 199.9445721 magnetization 11.3729001
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.520187 electrons x Angstroem
Tr[quadrupol] -14400.511789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007916 eV
added-field ion interaction 60.593883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65332E+00 rms(broyden)= 0.65332E+00
rms(prec ) = 0.76401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
8.9334 2.6341 2.6341 2.2120 1.5851 1.5851 0.9618 0.9618 0.6519 0.6519
0.6593 0.6593 0.5648 0.5648 0.3987 0.3987 0.1271 0.3299 0.3299 0.2849
0.2849 0.2318 0.2318 0.2474 0.1952 0.1832 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.23815395
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400041.57901318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.96719983
PAW double counting = 62209.96069513 -60586.83954950
entropy T*S EENTRO = -0.01122628
eigenvalues EBANDS = -2514.77960573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53382788 eV
energy without entropy = -410.52260160 energy(sigma->0) = -410.53008579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17888
total energy-change (2. order) :-0.1686689E+01 (-0.7409528E-01)
number of electron 674.0000012 magnetization 13.3026263
augmentation part 199.8450888 magnetization 8.6048987
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.097645 electrons x Angstroem
Tr[quadrupol] -14403.953902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction 6.130125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70206E+00 rms(broyden)= 0.70204E+00
rms(prec ) = 0.77069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
11.0446 3.0796 3.0796 2.2065 1.6110 1.6110 0.9734 0.9734 0.6522 0.6522
0.6794 0.6794 0.5508 0.5508 0.3990 0.3990 0.1271 0.3602 0.3402 0.2910
0.2910 0.2505 0.2317 0.2317 0.1952 0.2084 0.1832 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78203411
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400099.90164704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19380779
PAW double counting = 62152.30549966 -60529.21978609
entropy T*S EENTRO = -0.01903000
eigenvalues EBANDS = -2401.87091292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22051660 eV
energy without entropy = -412.20148660 energy(sigma->0) = -412.21417326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17724
total energy-change (2. order) :-0.1492569E+01 (-0.3662559E-01)
number of electron 674.0000012 magnetization 4.9304152
augmentation part 199.7813091 magnetization 2.8302476
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097936 electrons x Angstroem
Tr[quadrupol] -14407.450957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -4.102947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58331E+00 rms(broyden)= 0.58329E+00
rms(prec ) = 0.59682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
13.8674 3.3340 3.3340 2.2004 1.6082 1.6082 0.9847 0.9847 0.6521 0.6521
0.6537 0.6537 0.5720 0.5069 0.5069 0.3982 0.3982 0.1271 0.3294 0.3294
0.2855 0.2855 0.2486 0.2318 0.2318 0.1952 0.1831 0.1686 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54896045
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400142.68644066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71118290
PAW double counting = 62106.37360672 -60483.22696930
entropy T*S EENTRO = 0.00876378
eigenvalues EBANDS = -2348.95170694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71308515 eV
energy without entropy = -413.72184893 energy(sigma->0) = -413.71600641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17660
total energy-change (2. order) :-0.1426228E+01 (-0.3195423E-01)
number of electron 674.0000012 magnetization 3.7871945
augmentation part 199.8007428 magnetization 2.9994578
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.179857 electrons x Angstroem
Tr[quadrupol] -14410.814234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction -12.901229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50324E+00 rms(broyden)= 0.50323E+00
rms(prec ) = 0.60906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
14.2733 3.2919 3.2919 2.1660 1.6115 1.6115 0.9755 0.9755 0.6547 0.6547
0.6649 0.6649 0.5895 0.4724 0.4724 0.3993 0.3993 0.3292 0.3292 0.1271
0.2787 0.2787 0.2316 0.2316 0.2378 0.2183 0.1953 0.1681 0.1827 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75001200
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400171.53765931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35578142
PAW double counting = 62059.35001703 -60436.26658191
entropy T*S EENTRO = 0.00746443
eigenvalues EBANDS = -2311.30786482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13931326 eV
energy without entropy = -415.14677769 energy(sigma->0) = -415.14180141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) : 0.2008325E+00 (-0.1638694E-02)
number of electron 674.0000012 magnetization 4.8079012
augmentation part 199.8202364 magnetization 4.3031408
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.161714 electrons x Angstroem
Tr[quadrupol] -14411.076641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction -14.012311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47346E+00 rms(broyden)= 0.47346E+00
rms(prec ) = 0.58729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
14.3331 3.2874 3.2874 2.0853 1.6463 1.6463 0.9500 0.9500 0.6826 0.6826
0.5765 0.5765 0.6468 0.6468 0.5576 0.5576 0.4750 0.3982 0.3982 0.1271
0.3267 0.3147 0.2917 0.2806 0.2494 0.2318 0.2318 0.1952 0.1832 0.1685
0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.63911168
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400169.20695504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50151822
PAW double counting = 62075.66868988 -60452.84281932
entropy T*S EENTRO = 0.00582631
eigenvalues EBANDS = -2312.21337044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93848081 eV
energy without entropy = -414.94430712 energy(sigma->0) = -414.94042291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14102
total energy-change (2. order) :-0.7028799E-01 (-0.1800363E-02)
number of electron 674.0000012 magnetization 4.1632306
augmentation part 199.8321696 magnetization 3.4883933
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.241167 electrons x Angstroem
Tr[quadrupol] -14410.657215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction -12.981692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34295E+00 rms(broyden)= 0.34295E+00
rms(prec ) = 0.38948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
16.1275 3.2708 3.2708 1.9602 1.7149 1.7149 1.2688 1.2688 0.8437 0.8437
0.6265 0.6265 0.5710 0.5710 0.5787 0.5787 0.5508 0.3985 0.3985 0.1271
0.3314 0.3314 0.2880 0.2880 0.2504 0.2318 0.2318 0.2353 0.1952 0.1832
0.1684 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66879371
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400158.43144500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29322067
PAW double counting = 62110.83148876 -60488.35944364
entropy T*S EENTRO = 0.00605304
eigenvalues EBANDS = -2323.52695425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00876880 eV
energy without entropy = -415.01482184 energy(sigma->0) = -415.01078648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16019
total energy-change (2. order) :-0.8728550E+00 (-0.6705274E-02)
number of electron 674.0000012 magnetization 2.9801783
augmentation part 199.9268978 magnetization 2.4957387
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.261807 electrons x Angstroem
Tr[quadrupol] -14410.883007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002005 eV
added-field ion interaction -18.779555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32128E+00 rms(broyden)= 0.32128E+00
rms(prec ) = 0.39135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
17.5751 3.2169 3.2169 1.9239 1.9239 1.6950 1.3121 1.3121 0.9044 0.9044
0.6402 0.6402 0.6078 0.6078 0.5563 0.5563 0.5871 0.3995 0.3995 0.3759
0.1271 0.3254 0.3026 0.3026 0.2756 0.2542 0.2319 0.2319 0.1952 0.2232
0.1832 0.1685 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.87062766
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400138.72808787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21000959
PAW double counting = 62159.68455119 -60538.08428440
entropy T*S EENTRO = 0.00540294
eigenvalues EBANDS = -2336.34936077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88162375 eV
energy without entropy = -415.88702669 energy(sigma->0) = -415.88342473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15040
total energy-change (2. order) :-0.1054655E+00 (-0.2738208E-02)
number of electron 674.0000012 magnetization 2.4598562
augmentation part 199.9828534 magnetization 2.2104982
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.257229 electrons x Angstroem
Tr[quadrupol] -14411.168654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001936 eV
added-field ion interaction -20.753606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34205E+00 rms(broyden)= 0.34205E+00
rms(prec ) = 0.44437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
18.7525 3.1782 3.1782 2.1787 2.1787 1.4372 1.3030 1.3030 1.0388 1.0388
0.6429 0.6429 0.6640 0.6640 0.5406 0.5406 0.5874 0.3999 0.3999 0.4435
0.1271 0.3260 0.3260 0.2875 0.2875 0.2318 0.2318 0.2506 0.2418 0.1952
0.1831 0.1876 0.1684 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.89664594
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400128.97017012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97543290
PAW double counting = 62166.44038352 -60545.19890262
entropy T*S EENTRO = 0.00324612
eigenvalues EBANDS = -2343.64324289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98708924 eV
energy without entropy = -415.99033536 energy(sigma->0) = -415.98817128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14000
total energy-change (2. order) : 0.3541383E-01 (-0.1709050E-02)
number of electron 674.0000012 magnetization 2.2088004
augmentation part 200.0258778 magnetization 2.0219189
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.233509 electrons x Angstroem
Tr[quadrupol] -14410.878640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001595 eV
added-field ion interaction -19.536543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29999E+00 rms(broyden)= 0.29999E+00
rms(prec ) = 0.40003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
19.9820 3.0775 3.0775 2.2338 2.2338 1.4747 1.4747 1.3656 1.0881 1.0881
0.6915 0.6915 0.6413 0.6413 0.5419 0.5419 0.5482 0.4635 0.4635 0.3989
0.3989 0.1271 0.3294 0.3294 0.2864 0.2864 0.2318 0.2318 0.2508 0.2401
0.1952 0.1832 0.1685 0.1765 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.11404971
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400111.77485138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83239411
PAW double counting = 62172.88073664 -60551.92733935
entropy T*S EENTRO = 0.00415158
eigenvalues EBANDS = -2361.59033463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95167540 eV
energy without entropy = -415.95582699 energy(sigma->0) = -415.95305926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13509
total energy-change (2. order) :-0.9585160E-01 (-0.1295883E-02)
number of electron 674.0000012 magnetization 1.6302335
augmentation part 200.0692014 magnetization 1.4573946
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.193354 electrons x Angstroem
Tr[quadrupol] -14410.024263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001094 eV
added-field ion interaction -15.600055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23632E+00 rms(broyden)= 0.23632E+00
rms(prec ) = 0.30890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
20.6617 2.9459 2.9459 2.1027 2.1027 1.7324 1.7324 1.4303 1.0816 1.0816
0.7381 0.7381 0.6331 0.6331 0.5514 0.5514 0.5610 0.5128 0.5128 0.3985
0.3985 0.1271 0.3307 0.3307 0.3015 0.3015 0.2794 0.2502 0.2318 0.2318
0.2331 0.1952 0.1832 0.1685 0.1741 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.05103906
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400084.21114812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54019354
PAW double counting = 62180.91934164 -60560.18303528
entropy T*S EENTRO = 0.00226274
eigenvalues EBANDS = -2392.67569848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04752700 eV
energy without entropy = -416.04978974 energy(sigma->0) = -416.04828125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12524
total energy-change (2. order) :-0.2095536E+00 (-0.7771247E-03)
number of electron 674.0000012 magnetization 1.3409284
augmentation part 200.0967378 magnetization 1.2843872
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.134576 electrons x Angstroem
Tr[quadrupol] -14409.114255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -10.857730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18819E+00 rms(broyden)= 0.18818E+00
rms(prec ) = 0.24538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
21.0947 2.8549 2.8549 2.2654 2.2654 1.6804 1.6804 1.6149 1.0802 1.0802
0.8134 0.8134 0.6275 0.6275 0.6041 0.6041 0.5698 0.5698 0.5565 0.4672
0.3996 0.3996 0.1271 0.3312 0.3312 0.3074 0.2865 0.2865 0.2504 0.2318
0.2318 0.2335 0.1952 0.1832 0.1685 0.1746 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.79392761
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400055.22932137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17890706
PAW double counting = 62176.88933995 -60556.19283595
entropy T*S EENTRO = 0.00266628
eigenvalues EBANDS = -2426.20928212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25708065 eV
energy without entropy = -416.25974692 energy(sigma->0) = -416.25796941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11980
total energy-change (2. order) :-0.1766767E+00 (-0.5360803E-03)
number of electron 674.0000012 magnetization 1.3251591
augmentation part 200.1166583 magnetization 1.3142687
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.078355 electrons x Angstroem
Tr[quadrupol] -14408.266804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction -6.087989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16200E+00 rms(broyden)= 0.16199E+00
rms(prec ) = 0.20883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
21.3117 2.8116 2.8116 2.5803 2.5803 1.7571 1.5504 1.5504 1.0845 1.0845
0.9223 0.9223 0.6348 0.6348 0.6596 0.6596 0.5567 0.5567 0.5259 0.5259
0.3994 0.3994 0.1271 0.3340 0.3340 0.3163 0.2859 0.2859 0.2505 0.2318
0.2318 0.1952 0.2321 0.2264 0.1832 0.1685 0.1744 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.56401935
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400031.42790153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89869815
PAW double counting = 62176.41221673 -60555.74571856
entropy T*S EENTRO = 0.00247127
eigenvalues EBANDS = -2454.64706064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43375735 eV
energy without entropy = -416.43622861 energy(sigma->0) = -416.43458110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12251
total energy-change (2. order) :-0.1430923E+00 (-0.6424540E-03)
number of electron 674.0000012 magnetization 1.5824983
augmentation part 200.1374913 magnetization 1.5456559
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002884 electrons x Angstroem
Tr[quadrupol] -14407.124723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.206835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12143E+00 rms(broyden)= 0.12143E+00
rms(prec ) = 0.15445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
21.4765 2.8879 2.8879 2.7871 2.7871 1.6849 1.6849 1.5515 1.0806 1.0806
1.0484 1.0484 0.6972 0.6972 0.6344 0.6344 0.5545 0.5545 0.5507 0.5507
0.3992 0.3992 0.4260 0.1271 0.3285 0.3285 0.2942 0.2942 0.2840 0.2501
0.2318 0.2318 0.2340 0.1952 0.1832 0.1685 0.1702 0.1740 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44535231
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -400002.09224941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63718615
PAW double counting = 62180.21227055 -60559.60664162
entropy T*S EENTRO = 0.00275235
eigenvalues EBANDS = -2489.68503791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57684967 eV
energy without entropy = -416.57960203 energy(sigma->0) = -416.57776712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12504
total energy-change (2. order) :-0.1570046E+00 (-0.7561887E-03)
number of electron 674.0000012 magnetization 1.7216125
augmentation part 200.1604201 magnetization 1.5924786
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.089693 electrons x Angstroem
Tr[quadrupol] -14405.570441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 4.828068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81510E-01 rms(broyden)= 0.81508E-01
rms(prec ) = 0.98978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
21.6348 3.1419 3.1419 2.7761 2.7761 2.0836 1.5667 1.5667 1.1176 1.1176
1.0756 1.0756 0.7137 0.7137 0.6336 0.6336 0.5548 0.5548 0.5845 0.5845
0.4861 0.3993 0.3993 0.1271 0.3289 0.3289 0.3004 0.3004 0.2831 0.2831
0.2504 0.2318 0.2318 0.2329 0.1952 0.1832 0.1744 0.1685 0.1706 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48002009
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399967.99245107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35229541
PAW double counting = 62187.49550075 -60566.97853038
entropy T*S EENTRO = 0.00220224
eigenvalues EBANDS = -2528.60240921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73385427 eV
energy without entropy = -416.73605651 energy(sigma->0) = -416.73458835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) :-0.1572700E+00 (-0.6601071E-03)
number of electron 674.0000012 magnetization 1.4040463
augmentation part 200.1769566 magnetization 1.1927461
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.185232 electrons x Angstroem
Tr[quadrupol] -14403.966415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction 9.418122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67732E-01 rms(broyden)= 0.67730E-01
rms(prec ) = 0.78986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
21.8160 3.2770 3.2770 2.7771 2.7771 2.3906 1.5421 1.5421 1.1416 1.1416
1.0836 1.0836 0.7228 0.7228 0.6341 0.6341 0.5554 0.5554 0.6062 0.6062
0.4774 0.4774 0.3993 0.3993 0.1271 0.3294 0.3294 0.3260 0.2864 0.2864
0.2662 0.2318 0.2318 0.2500 0.2339 0.1952 0.1832 0.1745 0.1685 0.1704
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06930607
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399933.44769295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08052696
PAW double counting = 62188.63276533 -60568.13392720
entropy T*S EENTRO = 0.00229770
eigenvalues EBANDS = -2567.60391803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89112423 eV
energy without entropy = -416.89342193 energy(sigma->0) = -416.89189013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) :-0.8810460E-01 (-0.4144383E-03)
number of electron 674.0000012 magnetization 0.8160236
augmentation part 200.1862894 magnetization 0.6294558
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.241824 electrons x Angstroem
Tr[quadrupol] -14402.720617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction 8.687997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53255E-01 rms(broyden)= 0.53254E-01
rms(prec ) = 0.63488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
21.9956 3.6661 3.6661 2.7943 2.7943 2.8212 1.7070 1.7070 1.1657 1.1657
1.0872 1.0872 0.8375 0.7957 0.6998 0.6998 0.6329 0.6329 0.5570 0.5570
0.5365 0.5365 0.3993 0.3993 0.1271 0.3643 0.3277 0.3277 0.3006 0.2880
0.2880 0.2318 0.2318 0.2508 0.2499 0.2333 0.1952 0.1832 0.1745 0.1685
0.1705 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.33847383
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399909.84755537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91826445
PAW double counting = 62184.56154878 -60564.03764205
entropy T*S EENTRO = 0.00212477
eigenvalues EBANDS = -2590.42396115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97922883 eV
energy without entropy = -416.98135360 energy(sigma->0) = -416.97993708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12763
total energy-change (2. order) :-0.8050168E-01 (-0.1113211E-02)
number of electron 674.0000012 magnetization 0.6805521
augmentation part 200.2021623 magnetization 0.5677079
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.311151 electrons x Angstroem
Tr[quadrupol] -14400.877228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002832 eV
added-field ion interaction 10.250358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36431E-01 rms(broyden)= 0.36428E-01
rms(prec ) = 0.38672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
21.9021 5.1546 3.0076 3.0076 2.7960 2.7960 1.7573 1.7573 1.2006 1.2006
1.0752 1.0752 0.9875 0.7222 0.7222 0.6322 0.6322 0.6273 0.6273 0.5561
0.5561 0.5088 0.5088 0.3993 0.3993 0.1271 0.3431 0.3291 0.3291 0.3007
0.2874 0.2874 0.2318 0.2318 0.2498 0.2472 0.2332 0.1952 0.1832 0.1745
0.1685 0.1705 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.89971359
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399872.00428298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72479329
PAW double counting = 62186.75045001 -60566.26380095
entropy T*S EENTRO = 0.00192532
eigenvalues EBANDS = -2629.67804669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05973051 eV
energy without entropy = -417.06165583 energy(sigma->0) = -417.06037228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11441
total energy-change (2. order) :-0.5171549E-01 (-0.3642769E-03)
number of electron 674.0000012 magnetization 0.5211390
augmentation part 200.2056820 magnetization 0.4257472
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.330850 electrons x Angstroem
Tr[quadrupol] -14400.106787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003202 eV
added-field ion interaction 9.912178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36072E-01 rms(broyden)= 0.36071E-01
rms(prec ) = 0.42465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
21.8685 6.1797 2.9812 2.9812 2.7962 2.7962 2.2011 1.2740 1.2740 1.0543
1.0543 1.1890 1.1296 0.7914 0.7914 0.6330 0.6330 0.6881 0.6881 0.5558
0.5558 0.5257 0.5257 0.3993 0.3993 0.3906 0.1271 0.3279 0.3279 0.3124
0.2884 0.2884 0.2899 0.1952 0.2318 0.2318 0.2503 0.2454 0.2332 0.1832
0.1745 0.1685 0.1705 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56116362
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399857.69556402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64060693
PAW double counting = 62192.95673502 -60572.51775444
entropy T*S EENTRO = 0.00190228
eigenvalues EBANDS = -2643.56805328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11144600 eV
energy without entropy = -417.11334828 energy(sigma->0) = -417.11208009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.6640541E-01 (-0.3054740E-03)
number of electron 674.0000012 magnetization 0.1169774
augmentation part 200.2041539 magnetization 0.0571682
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.337408 electrons x Angstroem
Tr[quadrupol] -14400.456935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003331 eV
added-field ion interaction 24.202446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26933E-01 rms(broyden)= 0.26932E-01
rms(prec ) = 0.29187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
22.2469 5.8043 2.6815 2.6815 2.5756 2.5756 1.6221 1.6221 1.0431 1.0431
0.8556 0.7547 0.7547 0.7363 0.7363 0.6020 0.6020 0.5162 0.5162 0.5692
0.5180 0.0934 0.4201 0.3528 0.3154 0.3154 0.1643 0.1680 0.1731 0.1712
0.1834 0.1961 0.3138 0.2349 0.2379 0.2440 0.2568 0.2568 0.2823 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.85130284
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399853.24400495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57680812
PAW double counting = 62198.05103961 -60577.64021153
entropy T*S EENTRO = 0.00191640
eigenvalues EBANDS = -2662.28421980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17785141 eV
energy without entropy = -417.17976780 energy(sigma->0) = -417.17849021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12551
total energy-change (2. order) :-0.6399127E-01 (-0.5917369E-03)
number of electron 674.0000012 magnetization 0.0734011
augmentation part 200.1880417 magnetization 0.1068571
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.281881 electrons x Angstroem
Tr[quadrupol] -14400.633241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002325 eV
added-field ion interaction 15.173296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21535E-01 rms(broyden)= 0.21532E-01
rms(prec ) = 0.23094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
22.2012 7.2077 2.6834 2.6834 2.8040 1.9508 1.9508 1.5480 1.5480 1.0480
1.0480 0.7710 0.7710 0.7382 0.6421 0.6421 0.5944 0.5944 0.5194 0.5194
0.4974 0.4514 0.0981 0.3973 0.3539 0.3126 0.3126 0.3087 0.1643 0.1678
0.1732 0.1711 0.1834 0.1963 0.2878 0.2772 0.2542 0.2542 0.2440 0.2386
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.82315891
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399866.21013297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57243092
PAW double counting = 62193.61517733 -60573.13911209
entropy T*S EENTRO = 0.00206445
eigenvalues EBANDS = -2640.41494714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24184268 eV
energy without entropy = -417.24390714 energy(sigma->0) = -417.24253083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.6280707E-01 (-0.4235013E-03)
number of electron 674.0000012 magnetization -0.0108193
augmentation part 200.1814988 magnetization 0.0212470
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.274701 electrons x Angstroem
Tr[quadrupol] -14400.167958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002208 eV
added-field ion interaction 12.327994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25976E-01 rms(broyden)= 0.25975E-01
rms(prec ) = 0.36336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
22.2513 8.6067 2.6603 2.6603 2.8618 2.2531 2.2531 1.4288 1.4288 1.0414
1.0414 0.9354 0.7672 0.7672 0.6836 0.6836 0.5760 0.5760 0.4993 0.4993
0.5567 0.5200 0.1001 0.4170 0.3677 0.3375 0.3107 0.3107 0.1643 0.1679
0.1732 0.1713 0.1834 0.1964 0.3103 0.2776 0.2532 0.2532 0.2438 0.2347
0.2380 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.97797448
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399861.80288378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52726483
PAW double counting = 62195.47635210 -60574.97257716
entropy T*S EENTRO = 0.00194932
eigenvalues EBANDS = -2642.02224744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30464975 eV
energy without entropy = -417.30659908 energy(sigma->0) = -417.30529953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2929556E-01 (-0.9567655E-04)
number of electron 674.0000012 magnetization -0.0659202
augmentation part 200.1795034 magnetization -0.0292111
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.269162 electrons x Angstroem
Tr[quadrupol] -14400.035562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002119 eV
added-field ion interaction 11.276323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22105E-01 rms(broyden)= 0.22105E-01
rms(prec ) = 0.31757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
22.2489 9.4416 2.6573 2.6573 2.9188 2.3262 2.3262 1.4819 1.4819 1.0335
1.0335 1.1091 0.7678 0.7678 0.6843 0.6473 0.6473 0.5933 0.5933 0.5184
0.5184 0.5214 0.0993 0.4328 0.4328 0.3647 0.3118 0.3118 0.1643 0.1679
0.1732 0.1712 0.1835 0.1963 0.3209 0.3051 0.2879 0.2799 0.2351 0.2366
0.2544 0.2544 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.92639107
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399860.60991772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50161267
PAW double counting = 62193.05517446 -60572.52464473
entropy T*S EENTRO = 0.00199472
eigenvalues EBANDS = -2642.19407370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33394531 eV
energy without entropy = -417.33594004 energy(sigma->0) = -417.33461022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.3440662E-01 (-0.5029817E-04)
number of electron 674.0000012 magnetization -0.0768658
augmentation part 200.1801373 magnetization -0.0397941
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.259845 electrons x Angstroem
Tr[quadrupol] -14400.001172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001975 eV
added-field ion interaction 10.110713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19266E-01 rms(broyden)= 0.19266E-01
rms(prec ) = 0.27289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
22.1551 10.3055 2.6500 2.6500 3.0172 2.4038 2.4038 1.5819 1.5819 1.1656
1.0339 1.0339 0.8532 0.7676 0.7676 0.6546 0.6546 0.5430 0.5430 0.5736
0.5736 0.5594 0.4919 0.4271 0.0977 0.3763 0.3463 0.3120 0.3120 0.1643
0.1678 0.1734 0.1707 0.1834 0.1964 0.3102 0.2901 0.2882 0.2791 0.2523
0.2523 0.2438 0.2342 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76092489
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399860.96758396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46845921
PAW double counting = 62190.20108121 -60569.65509758
entropy T*S EENTRO = 0.00206793
eigenvalues EBANDS = -2640.68772153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36835194 eV
energy without entropy = -417.37041986 energy(sigma->0) = -417.36904125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.4197946E-01 (-0.5416626E-04)
number of electron 674.0000012 magnetization -0.0638166
augmentation part 200.1814867 magnetization -0.0335348
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.250836 electrons x Angstroem
Tr[quadrupol] -14400.459616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001841 eV
added-field ion interaction 17.992596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13822E-01 rms(broyden)= 0.13822E-01
rms(prec ) = 0.18164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
16.1433 7.6710 2.6907 2.6907 2.5255 2.0274 2.0274 1.4950 1.4950 1.0182
1.0182 0.9133 0.9133 0.6554 0.6554 0.6681 0.5216 0.5216 0.0790 0.5711
0.5018 0.5018 0.4656 0.3600 0.3504 0.1643 0.1678 0.1740 0.1715 0.1855
0.2080 0.3083 0.3083 0.2979 0.2755 0.2370 0.2370 0.2434 0.2609 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.64294294
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399862.61079180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43013146
PAW double counting = 62188.52246413 -60567.97413648
entropy T*S EENTRO = 0.00213297
eigenvalues EBANDS = -2646.93259253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41033140 eV
energy without entropy = -417.41246437 energy(sigma->0) = -417.41104239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.7371553E-02 (-0.2004820E-04)
number of electron 674.0000012 magnetization -0.0184287
augmentation part 200.1821622 magnetization 0.0075259
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.237133 electrons x Angstroem
Tr[quadrupol] -14400.828512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 21.254782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10541E-01 rms(broyden)= 0.10541E-01
rms(prec ) = 0.13264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
15.9030 9.2116 2.7110 2.7110 2.5158 2.2325 1.9551 1.4895 1.4895 1.1019
1.1019 0.9435 0.9435 0.7402 0.6285 0.6285 0.6010 0.6010 0.5178 0.5178
0.5141 0.4718 0.0753 0.3891 0.3622 0.1643 0.1680 0.1739 0.1716 0.1853
0.2082 0.3191 0.3047 0.3047 0.2985 0.2356 0.2356 0.2433 0.2516 0.2700
0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.90532409
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399866.33570755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42841118
PAW double counting = 62189.34163920 -60568.81394138
entropy T*S EENTRO = 0.00214832
eigenvalues EBANDS = -2646.45509471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41770295 eV
energy without entropy = -417.41985128 energy(sigma->0) = -417.41841906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.2981600E-01 (-0.2764198E-04)
number of electron 674.0000012 magnetization -0.0307808
augmentation part 200.1809602 magnetization -0.0170820
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.226020 electrons x Angstroem
Tr[quadrupol] -14400.934754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction 21.607358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82079E-02 rms(broyden)= 0.82077E-02
rms(prec ) = 0.11119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
16.0896 9.9196 2.7587 2.7587 2.4751 2.4751 2.0156 1.5551 1.5551 1.1589
1.1589 0.9587 0.9587 0.7654 0.6524 0.6524 0.6270 0.6270 0.5130 0.5130
0.5090 0.4934 0.0769 0.4098 0.3659 0.3475 0.1643 0.1680 0.1739 0.1717
0.1851 0.3147 0.3147 0.2066 0.2996 0.2846 0.2700 0.2597 0.2323 0.2323
0.2459 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.25805099
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399867.98268892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40409488
PAW double counting = 62189.87070772 -60569.34565441
entropy T*S EENTRO = 0.00206353
eigenvalues EBANDS = -2645.16361065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44751895 eV
energy without entropy = -417.44958248 energy(sigma->0) = -417.44820680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) :-0.1466186E-01 (-0.1557190E-04)
number of electron 674.0000012 magnetization -0.0151527
augmentation part 200.1808297 magnetization 0.0004457
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.215198 electrons x Angstroem
Tr[quadrupol] -14401.044869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001355 eV
added-field ion interaction 21.214847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58905E-02 rms(broyden)= 0.58903E-02
rms(prec ) = 0.80456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
15.9401 11.3184 2.6493 2.6493 2.5501 2.5501 1.9161 1.5762 1.4111 1.4111
1.3755 0.9314 0.9314 0.9432 0.7728 0.6483 0.6483 0.5020 0.5020 0.5853
0.5853 0.0764 0.5139 0.4932 0.3928 0.3565 0.1643 0.1681 0.1739 0.1718
0.1851 0.2036 0.3205 0.3135 0.3050 0.3017 0.2218 0.2739 0.2667 0.2578
0.2334 0.2432 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.86567984
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399869.95776257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39151797
PAW double counting = 62189.38721363 -60568.86397688
entropy T*S EENTRO = 0.00214368
eigenvalues EBANDS = -2642.79651439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46218081 eV
energy without entropy = -417.46432449 energy(sigma->0) = -417.46289537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9106
total energy-change (2. order) :-0.4211211E-02 (-0.8753853E-05)
number of electron 674.0000012 magnetization -0.0092326
augmentation part 200.1802065 magnetization 0.0006954
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.207670 electrons x Angstroem
Tr[quadrupol] -14401.164638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction 21.092310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30365E-02 rms(broyden)= 0.30360E-02
rms(prec ) = 0.33093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
15.8616 11.9034 2.5763 2.5763 2.6106 2.6106 1.7733 1.7733 1.5673 1.5673
1.2227 0.9179 0.9179 1.0612 0.7973 0.6586 0.6586 0.5125 0.5125 0.5631
0.5445 0.5445 0.0771 0.4942 0.4530 0.3737 0.3516 0.1643 0.1852 0.1680
0.1740 0.1716 0.2015 0.3215 0.3106 0.3106 0.3013 0.2216 0.2704 0.2670
0.2568 0.2332 0.2458 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.74323554
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399871.99668212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38979692
PAW double counting = 62188.77403168 -60568.24795271
entropy T*S EENTRO = 0.00213645
eigenvalues EBANDS = -2640.64047569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46639202 eV
energy without entropy = -417.46852848 energy(sigma->0) = -417.46710417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7681
total energy-change (2. order) :-0.8102650E-03 (-0.2569223E-05)
number of electron 674.0000012 magnetization 0.0026036
augmentation part 200.1799302 magnetization 0.0100013
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.204514 electrons x Angstroem
Tr[quadrupol] -14401.022854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001224 eV
added-field ion interaction 17.110667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25886E-02 rms(broyden)= 0.25884E-02
rms(prec ) = 0.28501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
11.2250 11.2250 2.4656 2.4656 2.5100 2.0398 2.0398 1.8858 1.4147 1.1305
0.9124 0.9124 0.7926 0.7926 0.7438 0.5178 0.5178 0.6481 0.5959 0.5539
0.4760 0.0765 0.3809 0.3608 0.1824 0.1643 0.1671 0.1718 0.1735 0.2187
0.3216 0.3044 0.3044 0.2337 0.2869 0.2793 0.2746 0.2580 0.2532 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.76163076
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399872.95174992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39021734
PAW double counting = 62188.41256036 -60567.88439020
entropy T*S EENTRO = 0.00212007
eigenvalues EBANDS = -2635.70710859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46720229 eV
energy without entropy = -417.46932235 energy(sigma->0) = -417.46790898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.8628542E-04 (-0.1620517E-05)
number of electron 674.0000012 magnetization -0.0037894
augmentation part 200.1798169 magnetization 0.0006215
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.201985 electrons x Angstroem
Tr[quadrupol] -14400.972780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001194 eV
added-field ion interaction 15.091158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20269E-02 rms(broyden)= 0.20267E-02
rms(prec ) = 0.24046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
11.3176 11.3176 2.4620 2.4620 2.8667 2.1404 2.1404 1.7515 1.4361 0.9295
0.9295 1.1174 0.8317 0.8003 0.8003 0.6925 0.5130 0.5130 0.5911 0.5911
0.5182 0.4799 0.0838 0.3835 0.3596 0.1821 0.1644 0.1666 0.1718 0.1736
0.3204 0.3027 0.3027 0.2188 0.2337 0.2794 0.2765 0.2443 0.2526 0.2616
0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.74215156
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399873.83973392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39202835
PAW double counting = 62188.27934732 -60567.75065399
entropy T*S EENTRO = 0.00212889
eigenvalues EBANDS = -2632.80207470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46728857 eV
energy without entropy = -417.46941746 energy(sigma->0) = -417.46799820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6697
total energy-change (2. order) :-0.7165164E-03 (-0.9779269E-06)
number of electron 674.0000012 magnetization -0.0131197
augmentation part 200.1799006 magnetization -0.0085446
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.200427 electrons x Angstroem
Tr[quadrupol] -14400.958730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction 14.376722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13602E-02 rms(broyden)= 0.13600E-02
rms(prec ) = 0.14894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
11.4248 11.4248 3.2367 2.4849 2.4849 2.2322 2.0503 1.5200 1.5200 1.1862
1.1862 0.9606 0.9606 0.7873 0.7873 0.7220 0.6708 0.4993 0.4993 0.5951
0.5563 0.4754 0.0864 0.3901 0.3610 0.3455 0.1644 0.1658 0.1821 0.1718
0.1735 0.3201 0.2994 0.2994 0.2193 0.2798 0.2769 0.2337 0.2431 0.2582
0.2539 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02773489
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399874.14611774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39113109
PAW double counting = 62188.06842743 -60567.53902792
entropy T*S EENTRO = 0.00212393
eigenvalues EBANDS = -2631.78179467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46800509 eV
energy without entropy = -417.47012902 energy(sigma->0) = -417.46871307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6835
total energy-change (2. order) :-0.8824190E-03 (-0.1066452E-05)
number of electron 674.0000012 magnetization -0.0134253
augmentation part 200.1799044 magnetization -0.0084665
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.199513 electrons x Angstroem
Tr[quadrupol] -14401.112173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction 17.287479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14562E-02 rms(broyden)= 0.14560E-02
rms(prec ) = 0.17328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
11.5281 11.5281 3.3959 2.4584 2.4584 2.2445 2.0047 1.5633 1.5633 1.4701
0.9393 0.9393 1.1183 0.8062 0.8062 0.7507 0.7507 0.6143 0.6143 0.4954
0.4954 0.5374 0.0788 0.4808 0.3841 0.3569 0.1644 0.1657 0.1821 0.1723
0.1734 0.3207 0.3160 0.3010 0.3010 0.2180 0.2798 0.2734 0.2338 0.2571
0.2540 0.2453 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.93850254
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399874.17042418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38978827
PAW double counting = 62187.99737079 -60567.46677942
entropy T*S EENTRO = 0.00211676
eigenvalues EBANDS = -2634.66898017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46888751 eV
energy without entropy = -417.47100427 energy(sigma->0) = -417.46959309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5996
total energy-change (2. order) :-0.6201108E-03 (-0.6193251E-06)
number of electron 674.0000012 magnetization -0.0127088
augmentation part 200.1798621 magnetization -0.0082676
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.198458 electrons x Angstroem
Tr[quadrupol] -14401.179643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction 18.380345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12760E-02 rms(broyden)= 0.12759E-02
rms(prec ) = 0.15239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
11.6507 11.6507 3.6170 2.3743 2.3743 2.2392 2.0121 1.8832 1.8832 1.5382
0.9308 0.9308 1.0068 1.0068 0.8167 0.8167 0.7578 0.6506 0.4973 0.4973
0.5995 0.5583 0.4757 0.0790 0.4046 0.3691 0.3592 0.1644 0.1659 0.1821
0.1722 0.1735 0.2174 0.3204 0.2997 0.2997 0.2914 0.2797 0.2737 0.2340
0.2418 0.2432 0.2511 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.03138050
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399874.36295520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38957940
PAW double counting = 62188.15054756 -60567.62031682
entropy T*S EENTRO = 0.00212244
eigenvalues EBANDS = -2635.56938340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46950762 eV
energy without entropy = -417.47163006 energy(sigma->0) = -417.47021510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4954
total energy-change (2. order) :-0.4427104E-03 (-0.4801595E-06)
number of electron 674.0000012 magnetization -0.0103537
augmentation part 200.1798310 magnetization -0.0062464
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.197365 electrons x Angstroem
Tr[quadrupol] -14401.219879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001140 eV
added-field ion interaction 18.868022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72809E-03 rms(broyden)= 0.72780E-03
rms(prec ) = 0.76939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
9.2007 9.2007 3.9837 2.1479 2.1479 1.3424 1.3424 1.7808 1.7808 1.3436
0.7191 0.7191 0.8138 0.8138 0.7475 0.7475 0.7608 0.6205 0.5939 0.0706
0.5282 0.4514 0.4514 0.3928 0.1643 0.1716 0.1716 0.1714 0.3503 0.3289
0.3079 0.3079 0.2177 0.2774 0.2774 0.2754 0.2331 0.2514 0.2423 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.51907014
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399874.61481866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38962448
PAW double counting = 62188.33242600 -60567.80326209
entropy T*S EENTRO = 0.00211860
eigenvalues EBANDS = -2635.80462671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46995033 eV
energy without entropy = -417.47206893 energy(sigma->0) = -417.47065653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4093
total energy-change (2. order) :-0.9794939E-04 (-0.1683725E-06)
number of electron 674.0000012 magnetization -0.0072716
augmentation part 200.1798139 magnetization -0.0039043
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.196959 electrons x Angstroem
Tr[quadrupol] -14401.224545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001135 eV
added-field ion interaction 18.829165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55476E-03 rms(broyden)= 0.55441E-03
rms(prec ) = 0.59570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
9.0692 9.0692 4.8742 2.1450 2.1450 1.3907 1.3907 1.7266 1.7266 1.2909
0.7235 0.7235 0.8721 0.8075 0.8075 0.7442 0.7442 0.6716 0.0701 0.5945
0.5343 0.4781 0.4781 0.4085 0.3926 0.1643 0.1700 0.1716 0.1731 0.3479
0.3290 0.3075 0.3075 0.2170 0.2330 0.2423 0.2458 0.2498 0.2761 0.2761
0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48021772
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399874.73878356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38974560
PAW double counting = 62188.38967220 -60567.86072308
entropy T*S EENTRO = 0.00211879
eigenvalues EBANDS = -2635.64181385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47004828 eV
energy without entropy = -417.47216707 energy(sigma->0) = -417.47075454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) :-0.3813853E-04 (-0.1462526E-06)
number of electron 674.0000012 magnetization -0.0066130
augmentation part 200.1798034 magnetization -0.0040228
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.196381 electrons x Angstroem
Tr[quadrupol] -14401.232974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001128 eV
added-field ion interaction 18.773938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36762E-03 rms(broyden)= 0.36709E-03
rms(prec ) = 0.38610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
8.6756 8.6756 5.6273 2.1575 2.1575 1.4352 1.4352 1.6690 1.6690 1.2236
0.9809 0.9085 0.9085 0.7333 0.7333 0.7670 0.7670 0.7065 0.0700 0.5972
0.5472 0.5472 0.5295 0.3895 0.3895 0.3943 0.1643 0.1701 0.1717 0.1723
0.3307 0.3307 0.3084 0.3084 0.2167 0.2330 0.2422 0.2460 0.2498 0.2758
0.2758 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.42499774
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399874.92859328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39001996
PAW double counting = 62188.39939794 -60567.87050046
entropy T*S EENTRO = 0.00211840
eigenvalues EBANDS = -2635.39704462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47008642 eV
energy without entropy = -417.47220482 energy(sigma->0) = -417.47079255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3005
total energy-change (2. order) :-0.6720831E-04 (-0.4372374E-07)
number of electron 674.0000012 magnetization -0.0018506
augmentation part 200.1797796 magnetization 0.0005490
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.195999 electrons x Angstroem
Tr[quadrupol] -14401.237462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001124 eV
added-field ion interaction 18.737437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42311E-03 rms(broyden)= 0.42265E-03
rms(prec ) = 0.47625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
8.7447 8.5590 5.6613 2.2458 2.2458 1.9955 1.4455 1.4455 1.4253 1.4253
1.0860 1.0006 1.0006 0.7233 0.7233 0.8210 0.7549 0.7109 0.5959 0.5959
0.5677 0.0698 0.5032 0.4241 0.4241 0.3932 0.1643 0.1702 0.1716 0.1725
0.3510 0.3274 0.2153 0.3066 0.3066 0.2319 0.2676 0.2773 0.2742 0.2728
0.2416 0.2452 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.38850120
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.03806928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39009146
PAW double counting = 62188.39805384 -60567.86920916
entropy T*S EENTRO = 0.00211320
eigenvalues EBANDS = -2635.25115278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47015363 eV
energy without entropy = -417.47226682 energy(sigma->0) = -417.47085802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.7369052E-04 (-0.1290171E-06)
number of electron 674.0000012 magnetization -0.0017279
augmentation part 200.1797019 magnetization -0.0005571
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.195891 electrons x Angstroem
Tr[quadrupol] -14401.208959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction 18.142645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27762E-03 rms(broyden)= 0.27692E-03
rms(prec ) = 0.34091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
9.2002 6.9960 6.9960 2.3890 2.3890 2.0751 1.4462 1.4462 1.6362 1.6362
1.1625 1.1625 0.6962 0.6962 0.8999 0.7826 0.7423 0.7423 0.7384 0.5941
0.5860 0.0695 0.5203 0.4487 0.4487 0.3933 0.3620 0.1643 0.1784 0.1703
0.1721 0.1726 0.3288 0.3288 0.3076 0.3076 0.2186 0.2353 0.2423 0.2468
0.2501 0.2755 0.2755 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.79370985
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.10106849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39028510
PAW double counting = 62188.45657472 -60567.92767147
entropy T*S EENTRO = 0.00211750
eigenvalues EBANDS = -2634.59369242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47022732 eV
energy without entropy = -417.47234481 energy(sigma->0) = -417.47093315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.7036064E-04 (-0.4800313E-07)
number of electron 674.0000012 magnetization -0.0008310
augmentation part 200.1797391 magnetization 0.0001070
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.196687 electrons x Angstroem
Tr[quadrupol] -14400.765361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction 9.413751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61026E-03 rms(broyden)= 0.60989E-03
rms(prec ) = 0.88279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
9.3431 5.1651 3.8423 2.5398 2.2028 1.8403 1.8403 1.2333 1.2333 0.8945
0.8945 0.7164 0.7164 0.8227 0.7741 0.7741 0.7616 0.0588 0.6571 0.6116
0.4358 0.4076 0.4076 0.1644 0.1679 0.1719 0.1775 0.3539 0.3364 0.3364
0.3362 0.3186 0.3073 0.2266 0.2779 0.2736 0.2381 0.2418 0.2526 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06480660
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.14226481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39025717
PAW double counting = 62188.43365982 -60567.90461469
entropy T*S EENTRO = 0.00211596
eigenvalues EBANDS = -2625.82377563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47029768 eV
energy without entropy = -417.47241364 energy(sigma->0) = -417.47100300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2537
total energy-change (2. order) :-0.1616134E-04 (-0.1185137E-07)
number of electron 674.0000012 magnetization -0.0018725
augmentation part 200.1797293 magnetization -0.0013176
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.196737 electrons x Angstroem
Tr[quadrupol] -14400.556718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction 5.307200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26363E-03 rms(broyden)= 0.26290E-03
rms(prec ) = 0.38455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
9.5111 5.2231 4.5493 2.8250 2.2044 1.8029 1.8029 1.2793 1.2168 0.8855
0.8855 0.8863 0.7754 0.7754 0.7608 0.7608 0.7826 0.6592 0.6117 0.0481
0.5458 0.4286 0.4055 0.4055 0.1644 0.1682 0.1703 0.1779 0.3540 0.3421
0.3260 0.3260 0.3204 0.3058 0.2259 0.2776 0.2732 0.2382 0.2417 0.2526
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.95825478
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.13168381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39021732
PAW double counting = 62188.42565905 -60567.89650537
entropy T*S EENTRO = 0.00211625
eigenvalues EBANDS = -2621.72788996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47031384 eV
energy without entropy = -417.47243009 energy(sigma->0) = -417.47101925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.5129982E-04 (-0.1820540E-07)
number of electron 674.0000012 magnetization -0.0017882
augmentation part 200.1797192 magnetization -0.0011560
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.196234 electrons x Angstroem
Tr[quadrupol] -14400.498195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001127 eV
added-field ion interaction 4.122642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40793E-03 rms(broyden)= 0.40741E-03
rms(prec ) = 0.58321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
9.4985 5.1941 4.6508 2.9499 2.2005 1.8260 1.8260 1.4668 0.9060 0.9060
1.1663 1.0476 0.8255 0.8255 0.7418 0.7418 0.6911 0.6911 0.6679 0.5997
0.0224 0.4636 0.4105 0.3810 0.3810 0.1644 0.1682 0.1701 0.1783 0.3550
0.3319 0.3319 0.3209 0.3117 0.2907 0.2781 0.2710 0.2257 0.2391 0.2391
0.2513 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77370273
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.13936431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39012171
PAW double counting = 62188.42165971 -60567.89254894
entropy T*S EENTRO = 0.00211470
eigenvalues EBANDS = -2620.53556866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47036514 eV
energy without entropy = -417.47247984 energy(sigma->0) = -417.47107004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.2981211E-04 (-0.1694815E-07)
number of electron 674.0000012 magnetization -0.0020977
augmentation part 200.1797129 magnetization -0.0015329
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.195828 electrons x Angstroem
Tr[quadrupol] -14400.470663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction 3.529836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56657E-03 rms(broyden)= 0.56622E-03
rms(prec ) = 0.82986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
9.7110 5.1557 5.1557 2.9321 2.2071 1.9310 1.9310 1.5577 0.8941 0.8941
1.1466 1.1466 0.7495 0.7495 0.8271 0.8271 0.7284 0.7284 0.6807 0.0184
0.5998 0.5302 0.4213 0.4213 0.4246 0.1643 0.1681 0.1702 0.1776 0.3519
0.3435 0.3214 0.3214 0.3188 0.3091 0.2077 0.2767 0.2745 0.2369 0.2374
0.2460 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18090208
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.17160426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39012992
PAW double counting = 62188.41115712 -60567.88208960
entropy T*S EENTRO = 0.00211411
eigenvalues EBANDS = -2619.91052222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47039495 eV
energy without entropy = -417.47250906 energy(sigma->0) = -417.47109965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.8615258E-05 (-0.5958392E-08)
number of electron 674.0000012 magnetization -0.0020977
augmentation part 200.1797129 magnetization -0.0015329
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.195622 electrons x Angstroem
Tr[quadrupol] -14400.473069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001120 eV
added-field ion interaction 3.526135 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17720298
Ewald energy TEWEN = 350042.55888459
-Hartree energ DENC = -399875.20953199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39016036
PAW double counting = 62188.40188421 -60567.87286636
entropy T*S EENTRO = 0.00211520
eigenvalues EBANDS = -2619.86888587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47040356 eV
energy without entropy = -417.47251876 energy(sigma->0) = -417.47110863
--------------------------------------------------------------------------------------------------------
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 -73.9960 2 -73.9938 3 -73.9973 4 -73.9912 5 -73.9935
6 -73.9749 7 -73.9930 8 -73.9933 9 -73.9751 10 -73.9911
11 -73.9920 12 -73.9914 13 -73.9757 14 -73.9889 15 -73.9911
16 -73.9772 17 -74.4999 18 -74.4936 19 -74.5014 20 -74.4855
21 -74.4975 22 -74.4870 23 -74.4944 24 -74.4662 25 -74.5005
26 -74.5038 27 -74.4870 28 -74.4722 29 -74.5147 30 -74.5071
31 -74.4677 32 -74.5095 33 -74.4707 34 -74.4591 35 -74.4865
36 -74.4726 37 -74.4686 38 -74.4748 39 -74.4757 40 -74.4691
41 -74.4727 42 -74.4822 43 -74.4801 44 -74.4761 45 -74.4748
46 -74.4798 47 -74.4768 48 -74.4673 49 -74.0209 50 -73.9439
51 -74.2652 52 -73.9525 53 -73.9529 54 -73.9706 55 -73.9470
56 -73.9844 57 -73.9458 58 -73.9498 59 -73.9657 60 -73.9788
61 -73.9801 62 -73.9642 63 -73.9873 64 -73.9787 65 -41.3864
66 -41.2252 67 -40.0552 68 -40.7763 69 -78.0071 70 -77.2727
71 -75.8898 72 -76.0086 73 -94.2112
E-fermi : -0.3094 XC(G=0): -5.1507 alpha+bet : -5.3786
Fermi energy: -0.3093688474
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1302 1.00000
2 -22.4855 1.00000
3 -21.6408 1.00000
4 -20.5288 1.00000
5 -10.2700 1.00000
6 -10.0344 1.00000
7 -9.9284 1.00000
8 -9.6353 1.00000
9 -8.5783 1.00000
10 -8.0989 1.00000
11 -8.0939 1.00000
12 -8.0916 1.00000
13 -8.0880 1.00000
14 -8.0826 1.00000
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16 -7.6892 1.00000
17 -7.4471 1.00000
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22 -7.0742 1.00000
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24 -7.0134 1.00000
25 -7.0122 1.00000
26 -7.0073 1.00000
27 -7.0060 1.00000
28 -7.0037 1.00000
29 -7.0021 1.00000
30 -7.0005 1.00000
31 -6.7817 1.00000
32 -6.5535 1.00000
33 -6.5502 1.00000
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35 -6.2678 1.00000
36 -6.2593 1.00000
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55 -6.0998 1.00000
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58 -6.0830 1.00000
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60 -6.0544 1.00000
61 -5.9377 1.00000
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71 -5.7599 1.00000
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80 -5.3517 1.00000
81 -5.3318 1.00000
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84 -5.2607 1.00000
85 -5.2579 1.00000
86 -5.2574 1.00000
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88 -5.2350 1.00000
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91 -5.2178 1.00000
92 -5.2147 1.00000
93 -5.2097 1.00000
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96 -4.8294 1.00000
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275 -1.5970 1.00000
276 -1.5865 1.00000
277 -1.5803 1.00000
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280 -1.5414 1.00000
281 -1.5340 1.00000
282 -1.5262 1.00000
283 -1.5224 1.00000
284 -1.5211 1.00000
285 -1.5179 1.00000
286 -1.5130 1.00000
287 -1.4788 1.00000
288 -1.3902 1.00000
289 -1.3885 1.00000
290 -1.3761 1.00000
291 -1.3731 1.00000
292 -1.3696 1.00000
293 -1.3670 1.00000
294 -1.3427 1.00000
295 -1.2715 1.00000
296 -1.2668 1.00000
297 -1.2556 1.00000
298 -1.0817 1.00000
299 -1.0773 1.00000
300 -1.0499 1.00000
301 -0.8783 1.00000
302 -0.8693 1.00000
303 -0.8494 1.00000
304 -0.8437 1.00000
305 -0.8406 1.00000
306 -0.8374 1.00000
307 -0.7943 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) -37.66680
E6 (eV) : -19.9029
E8 (eV) : -17.7639
% 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 385656.04228384874.28915************ -228.43624 314.12437 159.48597
Hartree395790.43532395182.73322************ -94.42352 209.56558 186.45502
E(xc) -2991.50183 -2992.20847 -3010.98851 -0.53469 0.38769 -0.17981
Local ************************799405.93976 294.63616 -516.65083 -355.95675
n-local 310.88775 309.86288 247.49173 -0.55199 0.59307 -0.87698
augment 3336.25764 3337.20976 3449.66483 1.30483 -0.82923 0.55681
Kinetic 9856.52952 9862.98026 10173.23311 27.95976 -7.23673 11.06904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63862 -39.57308 -26.57177 0.00114 -0.01835 -0.03482
-------------------------------------------------------------------------------------
Total -62.97303 -63.23954 6.67917 -0.04454 -0.06443 0.51847
in kB -32.62362 -32.76169 3.46019 -0.02307 -0.03338 0.26860
external pressure = -20.64 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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.550E+00 0.462E-01 0.287E+04 0.553E+00 -.373E-01 -.287E+04 -.936E-02 -.278E-02 -.114E+01 0.251E-03 -.744E-03 -.959E-02
-.115E+00 -.410E+00 0.287E+04 0.114E+00 0.417E+00 -.287E+04 0.157E-03 -.102E-01 -.113E+01 0.195E-03 -.313E-03 -.101E-01
-.478E+00 -.453E+00 0.287E+04 0.473E+00 0.457E+00 -.287E+04 0.924E-02 0.218E-02 -.114E+01 -.267E-04 -.646E-03 -.984E-02
-.275E+00 -.767E+00 0.287E+04 0.271E+00 0.772E+00 -.287E+04 0.350E-02 -.196E-02 -.120E+01 -.464E-03 -.372E-03 -.102E-01
-.466E+00 0.123E+00 0.287E+04 0.462E+00 -.143E+00 -.287E+04 -.545E-02 0.166E-01 -.115E+01 0.445E-04 0.426E-03 -.969E-02
-.108E+01 -.364E+00 0.287E+04 0.101E+01 0.335E+00 -.287E+04 0.460E-01 0.220E-01 -.118E+01 -.300E-03 0.530E-03 -.101E-01
-.951E+00 0.215E-01 0.287E+04 0.947E+00 -.266E-01 -.287E+04 0.226E-02 0.302E-02 -.119E+01 0.177E-03 0.134E-03 -.974E-02
0.653E-01 -.314E+00 0.287E+04 -.827E-01 0.328E+00 -.286E+04 0.876E-02 -.168E-01 -.116E+01 -.425E-04 0.888E-03 -.102E-01
0.767E-01 0.171E+00 0.287E+04 -.821E-01 -.126E+00 -.287E+04 0.347E-02 -.244E-01 -.119E+01 -.166E-03 -.376E-03 -.998E-02
0.462E+00 0.591E+00 0.287E+04 -.452E+00 -.556E+00 -.287E+04 -.146E-01 -.207E-01 -.117E+01 0.211E-03 -.460E-03 -.962E-02
0.254E+00 0.287E+00 0.287E+04 -.252E+00 -.281E+00 -.287E+04 -.238E-02 -.237E-02 -.120E+01 0.438E-03 -.266E-03 -.993E-02
0.535E+00 0.524E-02 0.287E+04 -.555E+00 0.141E-01 -.287E+04 0.223E-01 -.753E-02 -.117E+01 -.435E-03 -.360E-03 -.984E-02
0.104E+00 0.285E+00 0.287E+04 -.644E-01 -.310E+00 -.287E+04 -.233E-01 0.183E-01 -.118E+01 0.141E-03 0.295E-03 -.101E-01
0.425E+00 0.217E+00 0.287E+04 -.423E+00 -.236E+00 -.287E+04 0.790E-02 0.173E-01 -.116E+01 -.569E-04 0.140E-03 -.995E-02
0.862E+00 0.275E+00 0.287E+04 -.832E+00 -.277E+00 -.287E+04 -.225E-01 -.425E-02 -.116E+01 0.203E-03 0.639E-03 -.101E-01
0.969E+00 0.378E+00 0.287E+04 -.970E+00 -.373E+00 -.287E+04 -.478E-03 -.313E-02 -.109E+01 -.165E-03 0.481E-03 -.999E-02
0.615E+00 -.127E+00 0.105E+04 -.619E+00 0.111E+00 -.105E+04 -.260E-02 -.527E-02 -.244E+00 0.177E-03 -.851E-03 -.326E-01
-.193E+01 -.570E+00 0.105E+04 0.195E+01 0.575E+00 -.105E+04 -.107E-01 0.332E-02 -.233E+00 0.200E-03 0.191E-03 -.328E-01
-.192E+01 -.152E+01 0.105E+04 0.192E+01 0.152E+01 -.105E+04 0.400E-02 -.145E-01 -.198E+00 0.385E-03 -.956E-03 -.325E-01
0.238E+01 0.628E+00 0.105E+04 -.237E+01 -.641E+00 -.105E+04 0.394E-01 -.278E-01 -.119E+00 -.258E-03 0.464E-03 -.330E-01
0.461E+00 0.190E+01 0.105E+04 -.488E+00 -.189E+01 -.105E+04 0.992E-02 -.217E-01 -.237E+00 0.392E-03 -.267E-03 -.327E-01
0.341E+01 0.192E+01 0.105E+04 -.340E+01 -.190E+01 -.105E+04 -.228E-01 0.183E-01 -.151E+00 0.254E-04 0.846E-03 -.331E-01
-.592E-01 -.537E+00 0.105E+04 0.773E-01 0.572E+00 -.105E+04 0.409E-05 -.344E-01 -.235E+00 0.574E-05 -.157E-03 -.328E-01
-.149E+01 -.192E+00 0.105E+04 0.157E+01 0.241E+00 -.105E+04 -.523E-02 -.130E-01 -.243E+00 -.258E-03 0.111E-02 -.330E-01
-.290E+01 -.103E+01 0.106E+04 0.289E+01 0.106E+01 -.106E+04 0.183E-01 -.720E-02 -.246E+00 0.397E-03 0.102E-03 -.329E-01
-.847E+00 -.341E+01 0.106E+04 0.853E+00 0.339E+01 -.106E+04 0.986E-02 0.197E-01 -.265E+00 -.278E-03 -.677E-03 -.328E-01
0.244E+01 -.346E+00 0.106E+04 -.246E+01 0.334E+00 -.106E+04 -.280E-01 -.169E-01 -.134E+00 -.337E-03 0.323E-03 -.330E-01
0.200E+01 -.434E+00 0.105E+04 -.201E+01 0.387E+00 -.105E+04 0.965E-02 -.187E-01 -.229E+00 -.284E-03 -.597E-03 -.329E-01
-.303E+01 0.223E+01 0.105E+04 0.302E+01 -.222E+01 -.105E+04 0.292E-01 -.391E-01 -.279E+00 0.991E-04 0.627E-03 -.330E-01
-.412E+00 0.130E+01 0.105E+04 0.404E+00 -.128E+01 -.105E+04 0.245E-01 -.654E-02 -.245E+00 0.112E-03 -.308E-03 -.329E-01
0.999E+00 0.271E+01 0.106E+04 -.106E+01 -.268E+01 -.106E+04 0.689E-02 -.549E-02 -.237E+00 0.134E-03 0.362E-03 -.331E-01
-.123E+00 -.147E+01 0.105E+04 0.136E+00 0.149E+01 -.105E+04 -.143E-01 -.290E-02 -.245E+00 -.508E-03 -.224E-03 -.329E-01
0.301E+01 0.124E+02 -.759E+03 -.323E+01 -.123E+02 0.759E+03 0.206E+00 -.110E+00 0.994E-01 0.185E-03 0.600E-03 -.325E-01
0.113E+02 -.110E+02 -.770E+03 -.113E+02 0.109E+02 0.770E+03 0.396E-02 0.159E+00 0.186E+00 -.219E-03 0.314E-03 -.327E-01
0.149E+02 0.803E+01 -.789E+03 -.147E+02 -.786E+01 0.789E+03 -.277E+00 -.163E+00 0.148E-01 -.280E-03 0.913E-03 -.327E-01
0.555E+01 -.466E+01 -.779E+03 -.553E+01 0.466E+01 0.779E+03 -.201E-01 0.102E-02 0.419E+00 -.124E-03 0.633E-04 -.329E-01
-.177E+01 0.137E+02 -.775E+03 0.181E+01 -.137E+02 0.775E+03 -.433E-01 -.246E-01 0.499E+00 0.256E-03 -.102E-03 -.325E-01
-.743E+00 -.417E+00 -.787E+03 0.761E+00 0.419E+00 0.787E+03 -.117E-01 0.619E-02 0.446E+00 0.240E-03 -.870E-03 -.326E-01
0.406E+01 0.105E+02 -.778E+03 -.406E+01 -.105E+02 0.778E+03 0.652E-03 0.477E-02 0.417E+00 0.262E-03 -.633E-04 -.325E-01
0.493E+01 -.476E+01 -.779E+03 -.488E+01 0.476E+01 0.779E+03 -.436E-01 0.555E-02 0.512E+00 0.401E-04 -.667E-03 -.327E-01
-.109E+02 -.720E+01 -.776E+03 0.109E+02 0.719E+01 0.776E+03 0.772E-02 0.248E-02 0.426E+00 0.370E-03 -.896E-04 -.327E-01
-.128E+02 0.877E+01 -.754E+03 0.128E+02 -.884E+01 0.753E+03 0.196E-02 0.722E-01 0.515E+00 0.215E-03 0.435E-03 -.325E-01
-.601E+01 -.120E+02 -.747E+03 0.599E+01 0.120E+02 0.746E+03 0.130E-01 -.151E-01 0.389E+00 -.187E-04 0.825E-05 -.324E-01
-.387E+01 0.377E+01 -.777E+03 0.391E+01 -.381E+01 0.777E+03 -.383E-01 0.395E-01 0.511E+00 -.117E-03 0.741E-03 -.327E-01
-.537E+01 -.851E+01 -.781E+03 0.537E+01 0.850E+01 0.781E+03 -.465E-02 0.151E-01 0.442E+00 0.733E-04 -.835E-03 -.324E-01
0.156E+01 0.113E+01 -.783E+03 -.160E+01 -.109E+01 0.783E+03 0.303E-01 -.361E-01 0.493E+00 -.456E-03 0.111E-03 -.324E-01
0.113E+01 -.131E+02 -.770E+03 -.120E+01 0.132E+02 0.770E+03 0.616E-01 -.226E-01 0.538E+00 -.354E-03 -.591E-03 -.325E-01
-.388E+01 0.415E+01 -.789E+03 0.387E+01 -.415E+01 0.789E+03 0.898E-02 0.934E-02 0.365E+00 -.617E-04 0.119E-04 -.323E-01
-.358E+02 0.217E+02 -.242E+04 0.363E+02 -.218E+02 0.242E+04 -.458E+00 0.972E-01 0.979E+00 0.210E-03 0.357E-03 -.101E-01
0.626E+01 0.769E+02 -.257E+04 -.609E+01 -.772E+02 0.256E+04 -.178E+00 0.360E+00 0.982E+00 0.455E-03 0.289E-03 -.953E-02
0.597E+02 0.242E+02 -.244E+04 -.599E+02 -.243E+02 0.244E+04 0.196E+00 0.163E+00 0.205E+01 0.304E-03 0.605E-03 -.887E-02
-.308E+02 0.534E+02 -.260E+04 0.308E+02 -.534E+02 0.260E+04 -.374E-02 0.383E-01 0.678E+00 0.229E-03 0.250E-03 -.939E-02
0.105E+02 -.819E+02 -.252E+04 -.103E+02 0.824E+02 0.252E+04 -.176E+00 -.434E+00 0.823E+00 0.657E-04 -.124E-03 -.100E-01
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.178E-01 0.735E-02 0.919E+00 0.538E-04 -.153E-03 -.957E-02
0.427E+02 -.472E+02 -.258E+04 -.429E+02 0.475E+02 0.258E+04 0.145E+00 -.252E+00 0.723E+00 0.367E-04 0.183E-04 -.101E-01
0.183E+01 0.113E+02 -.263E+04 -.183E+01 -.113E+02 0.263E+04 -.515E-02 0.277E-01 0.944E+00 0.245E-03 -.330E-03 -.960E-02
0.308E+02 0.395E+02 -.261E+04 -.310E+02 -.399E+02 0.260E+04 0.184E+00 0.354E+00 0.117E+01 -.292E-03 0.763E-04 -.937E-02
0.340E+02 0.743E+01 -.260E+04 -.344E+02 -.742E+01 0.260E+04 0.373E+00 -.117E-01 0.107E+01 -.366E-03 0.413E-03 -.984E-02
-.712E+01 0.169E+02 -.263E+04 0.711E+01 -.169E+02 0.263E+04 -.149E-03 -.143E-02 0.966E+00 -.399E-03 0.969E-04 -.943E-02
-.531E+02 0.104E+02 -.258E+04 0.531E+02 -.103E+02 0.258E+04 -.965E-01 -.366E-02 0.805E+00 -.158E-03 0.186E-03 -.970E-02
-.564E+01 0.145E+01 -.263E+04 0.565E+01 -.151E+01 0.263E+04 -.587E-02 0.559E-01 0.979E+00 0.412E-04 -.570E-03 -.947E-02
-.432E+02 -.568E+02 -.257E+04 0.432E+02 0.568E+02 0.257E+04 -.280E-01 0.107E-01 0.526E+00 -.101E-03 -.429E-03 -.965E-02
-.955E+00 -.318E+02 -.262E+04 0.988E+00 0.318E+02 0.262E+04 -.322E-01 0.178E-01 0.948E+00 -.341E-03 -.426E-03 -.942E-02
-.113E+02 -.212E+02 -.262E+04 0.113E+02 0.212E+02 0.262E+04 0.327E-01 -.878E-04 0.974E+00 -.840E-05 -.289E-03 -.989E-02
-.475E+02 0.892E+02 -.270E+03 0.516E+02 -.965E+02 0.268E+03 -.397E+01 0.705E+01 0.179E+01 0.383E-04 -.642E-05 0.950E-03
-.462E+02 -.678E+02 -.249E+03 0.501E+02 0.741E+02 0.244E+03 -.369E+01 -.590E+01 0.436E+01 0.341E-04 0.226E-04 0.910E-03
-.378E+02 0.187E+01 -.314E+03 0.447E+02 -.167E+01 0.316E+03 -.711E+01 -.210E+00 -.175E+01 0.194E-03 0.180E-04 0.971E-03
0.522E+02 -.802E+02 -.324E+03 -.558E+02 0.877E+02 0.325E+03 0.351E+01 -.744E+01 -.142E+01 -.664E-04 0.180E-03 0.956E-03
0.642E+01 0.315E+02 -.168E+04 -.372E+02 -.266E+02 0.170E+04 0.302E+02 -.494E+01 -.251E+02 0.301E-03 0.599E-04 0.601E-02
0.141E+03 0.602E+02 -.187E+04 -.160E+03 -.974E+02 0.186E+04 0.187E+02 0.370E+02 0.378E+01 0.542E-04 -.233E-04 0.609E-02
-.327E+03 0.372E+02 -.145E+04 0.378E+03 -.409E+02 0.144E+04 -.497E+02 0.419E+01 0.609E+01 0.998E-05 0.202E-04 0.569E-02
0.142E+03 -.240E+03 -.144E+04 -.166E+03 0.280E+03 0.146E+04 0.240E+02 -.396E+02 -.189E+02 0.365E-04 0.313E-04 0.576E-02
0.961E+02 0.164E+03 -.147E+04 -.101E+03 -.174E+03 0.147E+04 0.442E+01 0.827E+01 -.168E+01 0.809E-04 0.227E-04 0.569E-02
-----------------------------------------------------------------------------------------------
-.163E+02 0.131E+01 0.344E+02 0.497E-12 0.568E-13 -.155E-10 0.163E+02 -.131E+01 -.331E+02 0.676E-03 0.262E-03 -.133E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07941 6.39818 29.05059 -0.005803 0.005422 -0.176250
9.69383 8.79810 29.04995 -0.000666 -0.003571 -0.175822
8.30827 6.39829 29.05033 0.003811 0.005045 -0.176472
6.92206 8.79871 29.04893 -0.001423 0.003042 -0.202972
12.46554 3.99747 0.00002 -0.009665 -0.003255 -0.170396
11.07959 1.59744 29.05027 -0.020481 -0.006361 -0.204133
9.69402 3.99739 29.04966 -0.002160 -0.002021 -0.201941
2.76466 1.59755 0.00046 -0.008748 -0.001618 -0.172742
15.23689 8.79889 29.04895 -0.002150 0.021012 -0.196718
13.85098 6.39807 29.05099 -0.004221 0.014381 -0.172490
12.46543 8.79829 29.04958 0.000041 0.003864 -0.199061
5.53601 6.39828 29.05005 0.001936 0.011610 -0.172559
8.30826 1.59678 29.05001 0.016350 -0.006435 -0.203013
6.92210 3.99725 29.04998 0.009907 -0.000953 -0.170684
5.53606 1.59687 29.05203 0.008320 -0.006096 -0.172514
4.14996 3.99730 29.05230 -0.001653 0.001513 -0.190596
12.46552 7.19726 2.26954 -0.006196 -0.022399 0.160507
11.08036 4.79750 2.26978 0.012477 0.009055 0.152859
9.69421 7.19758 2.27043 0.001793 -0.007485 0.198423
13.85262 4.79670 2.27359 0.044233 -0.039602 0.266767
11.07951 9.59788 2.26978 -0.017198 -0.006041 0.156399
4.15086 2.39825 2.27487 -0.020775 0.043929 0.245871
8.30892 9.59857 2.26912 0.018080 -0.000105 0.145998
12.46872 2.39848 2.27318 0.075594 0.036680 0.210981
8.30836 4.79722 2.26775 0.008611 0.016127 0.143109
6.92253 7.19818 2.26766 0.014827 -0.001074 0.148389
5.53587 4.79700 2.27010 -0.050787 -0.029015 0.228418
15.23718 7.19687 2.26830 -0.000802 -0.066257 0.179589
9.69480 2.39695 2.26941 0.019651 -0.027098 0.149915
13.85155 9.59868 2.26917 0.016655 0.012177 0.150072
6.92085 2.39746 2.26973 -0.055383 0.018428 0.173248
16.62376 9.59954 2.26791 -0.002095 0.013978 0.140064
5.52677 3.19576 4.54147 -0.009542 0.000826 -0.002863
4.15261 5.58735 4.54490 0.001119 -0.000495 0.004667
2.77855 3.19965 4.56002 0.007299 0.006694 0.013545
12.46582 5.59356 4.52963 0.003355 -0.002589 0.021058
6.92736 0.79383 4.52319 0.000462 0.006949 0.020579
11.08398 7.99321 4.52666 0.005969 0.006836 0.013883
4.15140 0.78830 4.52828 0.001396 0.009731 0.022694
13.85655 7.99530 4.52036 0.001927 0.001024 0.022503
9.69583 5.58985 4.52907 0.002296 -0.005735 0.009643
8.31445 3.18623 4.51482 -0.002346 0.000512 0.023928
6.92737 5.59827 4.51923 -0.006149 -0.005639 0.022704
11.08577 3.18989 4.52290 -0.002641 0.000683 0.025248
8.30853 7.99424 4.52627 -0.004965 0.005172 0.015689
1.37973 0.79552 4.52291 -0.002461 0.004352 0.018420
5.53508 7.99925 4.51605 -0.004270 -0.001063 0.024968
9.69696 0.79255 4.53177 0.000722 0.004870 0.015699
6.94530 3.98472 6.78076 0.009217 0.008081 -0.011815
5.54679 1.56436 6.82090 -0.005207 0.021450 -0.000009
4.14673 3.98340 6.89166 0.016016 -0.011309 -0.092817
8.31488 1.58247 6.83827 -0.001672 0.013879 -0.006817
5.55109 6.40955 6.81074 -0.001601 -0.025262 0.011351
15.24078 8.79030 6.83111 0.002389 0.008457 -0.020069
13.84264 6.40465 6.82356 0.005495 -0.008862 -0.006511
12.47051 8.78639 6.82962 -0.002442 0.001092 -0.020027
2.75900 1.56589 6.82658 0.006726 0.014359 -0.001759
12.44686 3.98911 6.82923 0.013297 -0.001080 -0.010480
11.08182 1.58546 6.83270 -0.009338 -0.001854 -0.014429
9.70189 3.98599 6.83190 -0.023083 0.005554 -0.005503
9.69765 8.78134 6.83127 -0.004487 0.001935 -0.019315
8.31738 6.39080 6.83858 -0.017976 -0.019381 0.013479
6.92590 8.78734 6.82778 -0.000088 -0.002022 -0.021241
11.07944 6.38905 6.83357 -0.002532 0.001607 -0.019636
7.31951 3.40999 9.53642 0.136365 -0.232329 -0.078536
7.29145 4.92251 9.22702 0.267435 0.429888 -0.465273
5.20784 4.18316 9.37823 -0.136467 -0.002440 -0.085635
3.85070 5.00230 9.30846 -0.073726 0.123501 0.066113
6.83955 4.23405 9.75501 -0.603122 -0.096815 -1.129310
4.23575 4.12207 9.13930 -0.065152 -0.167542 -0.012244
8.52482 4.43267 11.73719 1.154209 0.509608 0.116302
6.46334 5.68242 12.42470 0.070204 0.926204 -0.200297
7.10199 4.49664 11.91499 -0.768712 -1.515721 1.849871
-----------------------------------------------------------------------------------
total drift: 0.000786 0.000530 -0.009702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1371997602 eV
energy without entropy= -455.1393149579 energy(sigma->0) = -455.13790483
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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 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.203 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.203 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.217 7.204 7.796
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.796
13 0.376 0.216 7.205 7.798
14 0.376 0.217 7.204 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.842
25 0.367 0.276 7.198 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.277 7.197 7.840
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.198 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.378 0.223 7.215 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.236 7.170 7.760
52 0.376 0.215 7.204 7.795
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 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.154 0.621 0.354 2.129
66 1.155 0.641 0.355 2.151
67 1.137 0.704 0.335 2.176
68 1.171 0.627 0.352 2.150
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.628 0.000 0.782
72 0.155 0.625 0.000 0.780
73 0.523 0.696 0.121 1.341
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tot 29.46 21.53 462.37 513.37
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): 6655.956
User time (sec): 5348.037
System time (sec): 1307.919
Elapsed time (sec): 6670.675
Maximum memory used (kb): 219336.
Average memory used (kb): N/A
Minor page faults: 154961
Major page faults: 0
Voluntary context switches: 3078