iterations/neb3_max1_image01_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.16 02:55:00
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 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 2.76 41 2.77 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 35 2.78 5 2.78 10 2.78
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.78 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 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 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.284 0.595 0.430-
73 0.400 0.472 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666634080 0.666691510 0.999796760
0.416668880 0.916655770 0.999793980
0.416669130 0.666692280 0.999798460
0.166653310 0.916682010 0.999762240
0.916645000 0.416658380 0.999806860
0.916617580 0.166651270 0.999762980
0.666664530 0.416661200 0.999764970
0.166640500 0.166669150 0.999802850
0.916623490 0.916738800 0.999770280
0.916629060 0.666714810 0.999805460
0.666659880 0.916684320 0.999768120
0.166648720 0.666710270 0.999805680
0.666723040 0.166647760 0.999764040
0.416693290 0.416667230 0.999804300
0.416695800 0.166650290 0.999804980
0.166653470 0.416675600 0.999785910
0.750023680 0.749917020 0.078060960
0.750028120 0.500018710 0.078053870
0.500020670 0.749967760 0.078109410
0.000189490 0.499863020 0.078185150
0.499961930 0.999974810 0.078055780
0.249873980 0.250135650 0.078165180
0.250050110 0.999998210 0.078043000
0.000166060 0.250123200 0.078120290
0.499997760 0.500037250 0.078042390
0.250042360 0.749987070 0.078049550
0.249909460 0.499895470 0.078139340
0.000110730 0.749761820 0.078083200
0.750100930 0.249911240 0.078049870
0.750024270 0.000029790 0.078050230
0.499796530 0.250064330 0.078076520
0.999976760 0.000042220 0.078036210
0.332583590 0.333080620 0.156143490
0.084175080 0.582046650 0.156350680
0.084436500 0.333470250 0.156641140
0.833598720 0.582896960 0.155732830
0.584076060 0.082947440 0.155500590
0.584003720 0.832800030 0.155642890
0.333926270 0.082383990 0.155647300
0.834020900 0.832901400 0.155468470
0.583883640 0.582508640 0.155760760
0.584517320 0.332143460 0.155284660
0.333786710 0.583247040 0.155515460
0.834166600 0.332550380 0.155496260
0.333645290 0.832777460 0.155691030
0.083467350 0.083040440 0.155474480
0.083258540 0.833197750 0.155389930
0.833855200 0.082753910 0.155855680
0.419930130 0.415154240 0.233416550
0.419648410 0.163031660 0.234526330
0.167832080 0.414670210 0.236909020
0.668160870 0.165062870 0.235219280
0.167676290 0.667434580 0.234461900
0.917543070 0.915603750 0.234978350
0.915804470 0.667051450 0.234744680
0.667905850 0.915239280 0.234882060
0.167924610 0.163151110 0.234619550
0.915553640 0.415632670 0.234753050
0.917532010 0.165316210 0.234969610
0.667980100 0.415349830 0.235046650
0.418020670 0.914682820 0.234923460
0.417919260 0.665603970 0.235352490
0.167674190 0.915281960 0.234856960
0.667192400 0.665596210 0.235010230
0.475334410 0.352593190 0.330629560
0.396457110 0.510039390 0.318122070
0.251540810 0.431309340 0.323138200
0.085927810 0.511267760 0.320850720
0.389979480 0.440466320 0.337351580
0.168950900 0.422098300 0.313859610
0.532043630 0.466009570 0.404063460
0.283689870 0.595252200 0.430088720
0.399748050 0.472095860 0.411492860
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66663408 0.66669151 0.99979676
0.41666888 0.91665577 0.99979398
0.41666913 0.66669228 0.99979846
0.16665331 0.91668201 0.99976224
0.91664500 0.41665838 0.99980686
0.91661758 0.16665127 0.99976298
0.66666453 0.41666120 0.99976497
0.16664050 0.16666915 0.99980285
0.91662349 0.91673880 0.99977028
0.91662906 0.66671481 0.99980546
0.66665988 0.91668432 0.99976812
0.16664872 0.66671027 0.99980568
0.66672304 0.16664776 0.99976404
0.41669329 0.41666723 0.99980430
0.41669580 0.16665029 0.99980498
0.16665347 0.41667560 0.99978591
0.75002368 0.74991702 0.07806096
0.75002812 0.50001871 0.07805387
0.50002067 0.74996776 0.07810941
0.00018949 0.49986302 0.07818515
0.49996193 0.99997481 0.07805578
0.24987398 0.25013565 0.07816518
0.25005011 0.99999821 0.07804300
0.00016606 0.25012320 0.07812029
0.49999776 0.50003725 0.07804239
0.25004236 0.74998707 0.07804955
0.24990946 0.49989547 0.07813934
0.00011073 0.74976182 0.07808320
0.75010093 0.24991124 0.07804987
0.75002427 0.00002979 0.07805023
0.49979653 0.25006433 0.07807652
0.99997676 0.00004222 0.07803621
0.33258359 0.33308062 0.15614349
0.08417508 0.58204665 0.15635068
0.08443650 0.33347025 0.15664114
0.83359872 0.58289696 0.15573283
0.58407606 0.08294744 0.15550059
0.58400372 0.83280003 0.15564289
0.33392627 0.08238399 0.15564730
0.83402090 0.83290140 0.15546847
0.58388364 0.58250864 0.15576076
0.58451732 0.33214346 0.15528466
0.33378671 0.58324704 0.15551546
0.83416660 0.33255038 0.15549626
0.33364529 0.83277746 0.15569103
0.08346735 0.08304044 0.15547448
0.08325854 0.83319775 0.15538993
0.83385520 0.08275391 0.15585568
0.41993013 0.41515424 0.23341655
0.41964841 0.16303166 0.23452633
0.16783208 0.41467021 0.23690902
0.66816087 0.16506287 0.23521928
0.16767629 0.66743458 0.23446190
0.91754307 0.91560375 0.23497835
0.91580447 0.66705145 0.23474468
0.66790585 0.91523928 0.23488206
0.16792461 0.16315111 0.23461955
0.91555364 0.41563267 0.23475305
0.91753201 0.16531621 0.23496961
0.66798010 0.41534983 0.23504665
0.41802067 0.91468282 0.23492346
0.41791926 0.66560397 0.23535249
0.16767419 0.91528196 0.23485696
0.66719240 0.66559621 0.23501023
0.47533441 0.35259319 0.33062956
0.39645711 0.51003939 0.31812207
0.25154081 0.43130934 0.32313820
0.08592781 0.51126776 0.32085072
0.38997948 0.44046632 0.33735158
0.16895090 0.42209830 0.31385961
0.53204363 0.46600957 0.40406346
0.28368987 0.59525220 0.43008872
0.39974805 0.47209586 0.41149286
position of ions in cartesian coordinates (Angst):
11.08667643 6.40126323 29.04650539
9.70100163 8.80130434 29.04642462
8.31534430 6.40127063 29.04655478
6.92924947 8.80155628 29.04550250
12.47247635 4.00056087 29.04679882
11.08627043 1.60010834 29.04552400
9.70098351 4.00058795 29.04558181
2.77144866 1.60028002 29.04668232
15.24440867 8.80210155 29.04573608
13.85847494 6.40148695 29.04675814
12.47278512 8.80157846 29.04567333
5.54349274 6.40144336 29.04676454
8.31569520 1.60007464 29.04555479
6.92961079 4.00064585 29.04672444
5.54368222 1.60009893 29.04674420
4.15749071 4.00072621 29.04619017
12.47256504 7.20035605 2.26785901
11.08731548 4.80094817 2.26765303
9.70108795 7.20084323 2.26926660
2.77306651 4.79945331 2.27146703
11.08633828 9.60129519 2.26770852
4.15694230 2.40168671 2.27088686
8.31572064 9.60151986 2.26733723
1.38838654 2.40156717 2.26958269
8.31535666 4.80112618 2.26731951
6.92971046 7.20102864 2.26752753
5.54186674 4.79976488 2.27013614
4.15749481 7.19886589 2.26850514
9.70166446 2.39953203 2.26753682
8.31560922 0.00028603 2.26754728
6.92741326 2.40100193 2.26831107
11.08687638 0.00040538 2.26713997
5.53373677 3.19808591 4.53634469
4.15978720 5.58854247 4.54236406
2.78471469 3.20182696 4.55080262
12.47328580 5.59670676 4.52441403
6.93540786 0.79642292 4.51766690
11.09137617 7.99616034 4.52180105
4.15889869 0.79101293 4.52192917
13.86385358 7.99713365 4.51673373
9.70256705 5.59297829 4.52522546
8.32170574 3.18908774 4.51139361
6.93386068 5.60006806 4.51809891
11.09179808 3.19299479 4.51754110
8.31555218 7.99594364 4.52319964
1.38572469 0.79731586 4.51690834
5.54186917 7.99997907 4.51445196
9.70361138 0.79456473 4.52798312
6.95711013 3.98611882 6.78131331
5.55635781 1.56535452 6.81355509
4.15944106 3.98147138 6.88277798
8.32285052 1.58485726 6.83368696
5.55890048 6.40839785 6.81168325
15.24831187 8.79120333 6.82668737
13.85119894 6.40471921 6.81989869
12.47858856 8.78770386 6.82388991
2.76618338 1.56650143 6.81626336
12.45469058 3.99071248 6.82014186
11.08900779 1.58728972 6.82643345
9.70829959 3.98799678 6.82867164
9.70505184 8.78236099 6.82509268
8.32317137 6.39082118 6.83755703
6.93280676 8.78811365 6.82316069
11.08679473 6.39074667 6.82761356
7.22456779 3.38543658 9.60558554
7.22285819 4.89716210 9.24221281
5.17974957 4.14123261 9.38794347
3.78686030 4.90895634 9.32148667
6.76536652 4.22915369 9.80087642
4.21302255 4.05279247 9.11837807
8.48201527 4.47440815 11.73901731
6.44499203 5.71533605 12.49511383
7.04900645 4.53284589 11.95485928
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4221731E+04 (-0.2538616E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.341129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866884
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400332.77869305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29217126
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00085408
eigenvalues EBANDS = 2457.85173602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.73098992 eV
energy without entropy = 4221.73013584 energy(sigma->0) = 4221.73070523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326395E+04 (-0.3929285E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.341129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866884
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400332.77869305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29217126
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00233937
eigenvalues EBANDS = -1868.54017933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.66411888 eV
energy without entropy = -104.66177951 energy(sigma->0) = -104.66333909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3216904E+03 (-0.3012426E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.341129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866884
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400332.77869305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29217126
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01069321
eigenvalues EBANDS = -2190.24363993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.35454689 eV
energy without entropy = -426.36524010 energy(sigma->0) = -426.35811129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8521013E+01 (-0.8362654E+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 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.341129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866884
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400332.77869305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29217126
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01521923
eigenvalues EBANDS = -2198.76917883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87555977 eV
energy without entropy = -434.89077900 energy(sigma->0) = -434.88063285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2882594E+00 (-0.2875754E+00)
number of electron 674.0000014 magnetization 69.8829041
augmentation part 188.3836087 magnetization 53.6201971
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14404.341129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10119E+02 rms(broyden)= 0.10119E+02
rms(prec ) = 0.10192E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866884
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400332.77869305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29217126
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01525306
eigenvalues EBANDS = -2199.05747206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16381918 eV
energy without entropy = -435.17907223 energy(sigma->0) = -435.16890353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4642383E+02 (-0.1071877E+02)
number of electron 674.0000015 magnetization 67.0527966
augmentation part 199.4851894 magnetization 51.2553334
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.879711 electrons x Angstroem
Tr[quadrupol] -14390.200074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022640 eV
added-field ion interaction 15.934814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72943E+01 rms(broyden)= 0.72937E+01
rms(prec ) = 0.78310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.56435430
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399484.28815489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.57922931
PAW double counting = 52203.11351198 -50495.30249926
entropy T*S EENTRO = 0.01068918
eigenvalues EBANDS = -2932.28145192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73999223 eV
energy without entropy = -388.75068141 energy(sigma->0) = -388.74355529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.4439997E+03 (-0.4783931E+02)
number of electron 674.0000014 magnetization 65.5026571
augmentation part 180.9019816 magnetization 44.6162660
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.776809 electrons x Angstroem
Tr[quadrupol] -14397.101267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.343550 eV
added-field ion interaction -365.386472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15293E+02 rms(broyden)= 0.15292E+02
rms(prec ) = 0.20607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.0698 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 986.92215880
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400343.61461842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90127219
PAW double counting = 56186.66128484 -54512.19500865
entropy T*S EENTRO = 0.01265782
eigenvalues EBANDS = -2094.29180990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -832.73973425 eV
energy without entropy = -832.75239207 energy(sigma->0) = -832.74395352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.3334363E+03 (-0.1209362E+02)
number of electron 674.0000015 magnetization 62.6954700
augmentation part 195.6112191 magnetization 50.4844215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.355863 electrons x Angstroem
Tr[quadrupol] -14405.643480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162369 eV
added-field ion interaction 105.934478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92417E+01 rms(broyden)= 0.92414E+01
rms(prec ) = 0.10394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.4050 0.3303 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1459.42428892
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400053.37178967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58896315
PAW double counting = 58198.50405750 -56549.11519727
entropy T*S EENTRO = -0.01001095
eigenvalues EBANDS = -2498.18809789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.30345713 eV
energy without entropy = -499.29344618 energy(sigma->0) = -499.30012015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.8432740E+02 (-0.6742978E+01)
number of electron 674.0000015 magnetization 60.2601317
augmentation part 200.5582047 magnetization 48.5031148
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.205619 electrons x Angstroem
Tr[quadrupol] -14382.644833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction -6.791974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56773E+01 rms(broyden)= 0.56772E+01
rms(prec ) = 0.74801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
1.6734 0.6479 0.3807 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85896904
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399418.98366093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14328081
PAW double counting = 60954.84186370 -59335.18534026
entropy T*S EENTRO = -0.00841702
eigenvalues EBANDS = -2910.50707932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97605490 eV
energy without entropy = -414.96763788 energy(sigma->0) = -414.97324922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) : 0.1370484E+02 (-0.4458926E+01)
number of electron 674.0000015 magnetization 58.5225249
augmentation part 199.6182863 magnetization 44.3916209
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.744063 electrons x Angstroem
Tr[quadrupol] -14413.552005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.220288 eV
added-field ion interaction -66.079655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47430E+01 rms(broyden)= 0.47425E+01
rms(prec ) = 0.68133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.8146 0.6457 0.4886 0.3516 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.35223686
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400125.73643443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36583387
PAW double counting = 61384.54449769 -59756.99600405
entropy T*S EENTRO = -0.00520893
eigenvalues EBANDS = -2138.66046070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.27121060 eV
energy without entropy = -401.26600167 energy(sigma->0) = -401.26947429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.1832074E+02 (-0.2372676E+01)
number of electron 674.0000016 magnetization 56.8730463
augmentation part 199.3612231 magnetization 39.9205621
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.381980 electrons x Angstroem
Tr[quadrupol] -14426.140777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055874 eV
added-field ion interaction -53.895934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41759E+01 rms(broyden)= 0.41756E+01
rms(prec ) = 0.51002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.0959 0.6740 0.4258 0.4258 0.1267 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.70037303
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400390.91491908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.51717390
PAW double counting = 61903.18578179 -60277.15192315
entropy T*S EENTRO = -0.01618216
eigenvalues EBANDS = -1869.13510059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95046716 eV
energy without entropy = -382.93428500 energy(sigma->0) = -382.94507311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.1002044E+02 (-0.7516839E+00)
number of electron 674.0000016 magnetization 55.8126778
augmentation part 200.4425378 magnetization 39.3687687
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.514016 electrons x Angstroem
Tr[quadrupol] -14417.416051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007730 eV
added-field ion interaction -24.647040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26123E+01 rms(broyden)= 0.26115E+01
rms(prec ) = 0.32487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0833 0.5542 0.5542 0.4393 0.4393 0.1261 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.99741099
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400183.46216512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21102197
PAW double counting = 62681.22271185 -61064.27371557
entropy T*S EENTRO = 0.00171719
eigenvalues EBANDS = -2084.49133548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.93002509 eV
energy without entropy = -372.93174228 energy(sigma->0) = -372.93059749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) :-0.9051933E+00 (-0.3735164E+00)
number of electron 674.0000015 magnetization 55.1113298
augmentation part 200.7934969 magnetization 39.2819523
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.044379 electrons x Angstroem
Tr[quadrupol] -14410.917077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -1.730721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21063E+01 rms(broyden)= 0.21062E+01
rms(prec ) = 0.25635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
2.0799 0.5443 0.5443 0.4871 0.4871 0.1262 0.3220 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92140189
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -400025.43386449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22541600
PAW double counting = 62611.40183035 -60994.75742938
entropy T*S EENTRO = -0.00201824
eigenvalues EBANDS = -2264.05488363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.83521842 eV
energy without entropy = -373.83320017 energy(sigma->0) = -373.83454567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.3306735E+00 (-0.1332003E+00)
number of electron 674.0000015 magnetization 53.6417684
augmentation part 200.8612321 magnetization 37.6216364
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113105 electrons x Angstroem
Tr[quadrupol] -14406.877820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 3.736075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13299E+01 rms(broyden)= 0.13299E+01
rms(prec ) = 0.14785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
2.0983 0.8034 0.8034 0.4596 0.4596 0.4751 0.1262 0.2528 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38788072
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399944.55775215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.62945359
PAW double counting = 62580.24759459 -60963.41777315
entropy T*S EENTRO = -0.01171675
eigenvalues EBANDS = -2348.64656081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.50454487 eV
energy without entropy = -373.49282812 energy(sigma->0) = -373.50063929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.4850403E+01 (-0.1471043E+00)
number of electron 674.0000015 magnetization 51.4071699
augmentation part 201.0410977 magnetization 35.5697313
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.369155 electrons x Angstroem
Tr[quadrupol] -14400.604290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003987 eV
added-field ion interaction 12.193862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12226E+01 rms(broyden)= 0.12225E+01
rms(prec ) = 0.13395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.0836 1.0245 1.0245 0.5237 0.5237 0.3569 0.3569 0.1262 0.2530 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84205583
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399819.33955777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93530810
PAW double counting = 62611.44267141 -60994.86006879
entropy T*S EENTRO = -0.00451549
eigenvalues EBANDS = -2483.23516983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35494746 eV
energy without entropy = -378.35043197 energy(sigma->0) = -378.35344229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.5405240E+01 (-0.1499179E+00)
number of electron 674.0000015 magnetization 48.5264428
augmentation part 201.0284792 magnetization 33.1705718
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.738995 electrons x Angstroem
Tr[quadrupol] -14396.903896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015977 eV
added-field ion interaction 44.254312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12460E+01 rms(broyden)= 0.12459E+01
rms(prec ) = 0.14873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
1.8572 1.2344 1.2344 0.6468 0.6468 0.4308 0.4308 0.1262 0.2751 0.2751
0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.89051577
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399739.20258810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78531233
PAW double counting = 62606.15727941 -60988.36341821
entropy T*S EENTRO = -0.01652016
eigenvalues EBANDS = -2598.87509760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76018748 eV
energy without entropy = -383.74366732 energy(sigma->0) = -383.75468076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.5516422E+01 (-0.2246183E+00)
number of electron 674.0000015 magnetization 47.0361012
augmentation part 200.7941645 magnetization 32.3483530
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.991776 electrons x Angstroem
Tr[quadrupol] -14396.059932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028776 eV
added-field ion interaction 68.269223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10481E+01 rms(broyden)= 0.10479E+01
rms(prec ) = 0.11362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6644
1.8531 1.8531 0.6547 0.6547 0.7084 0.7084 0.3659 0.3659 0.1262 0.2609
0.2280 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.89262726
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399723.65373819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.56235532
PAW double counting = 62539.39127090 -60918.86430494
entropy T*S EENTRO = 0.00010381
eigenvalues EBANDS = -2643.46925248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.27660923 eV
energy without entropy = -389.27671304 energy(sigma->0) = -389.27664383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.9684646E+00 (-0.4648130E-01)
number of electron 674.0000015 magnetization 46.5021463
augmentation part 200.7575314 magnetization 31.8839437
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.081565 electrons x Angstroem
Tr[quadrupol] -14395.284326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034222 eV
added-field ion interaction 51.860955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85262E+00 rms(broyden)= 0.85232E+00
rms(prec ) = 0.89499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
1.8904 1.8904 0.6490 0.6490 0.6939 0.6939 0.3325 0.3325 0.1262 0.2697
0.2498 0.2498 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.47891257
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399733.36084426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.91250542
PAW double counting = 62525.03680168 -60903.91514844
entropy T*S EENTRO = -0.00766655
eigenvalues EBANDS = -2618.25396338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.24507388 eV
energy without entropy = -390.23740733 energy(sigma->0) = -390.24251836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) :-0.8099704E+00 (-0.1338817E-01)
number of electron 674.0000015 magnetization 43.5463883
augmentation part 200.5092595 magnetization 29.2907276
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.019659 electrons x Angstroem
Tr[quadrupol] -14396.280533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030417 eV
added-field ion interaction 67.146248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65545E+00 rms(broyden)= 0.65477E+00
rms(prec ) = 0.68706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
2.0051 2.0051 0.6995 0.6995 0.7332 0.7332 0.4610 0.4610 0.3993 0.1262
0.2520 0.2520 0.1969 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.76801125
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399741.37481859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.00768469
PAW double counting = 62525.76594175 -60904.89739850
entropy T*S EENTRO = -0.00827879
eigenvalues EBANDS = -2625.18051521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.05504433 eV
energy without entropy = -391.04676554 energy(sigma->0) = -391.05228473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.4535528E+01 (-0.7905355E-01)
number of electron 674.0000015 magnetization 38.6269951
augmentation part 200.5072362 magnetization 25.3874508
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.059008 electrons x Angstroem
Tr[quadrupol] -14395.069949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032810 eV
added-field ion interaction 69.737478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67850E+00 rms(broyden)= 0.67845E+00
rms(prec ) = 0.76959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.2589 2.2589 0.9823 0.9823 0.7685 0.6167 0.6167 0.4510 0.3790 0.3790
0.1262 0.2651 0.2651 0.2295 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.35684897
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399722.39295048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.52777775
PAW double counting = 62540.40403377 -60919.89036605
entropy T*S EENTRO = -0.01282970
eigenvalues EBANDS = -2647.44741548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.59057214 eV
energy without entropy = -395.57774244 energy(sigma->0) = -395.58629557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13156
total energy-change (2. order) :-0.4924977E+01 (-0.1880509E+00)
number of electron 674.0000015 magnetization 34.5223406
augmentation part 200.4127104 magnetization 23.0464475
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.016182 electrons x Angstroem
Tr[quadrupol] -14394.969329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030210 eV
added-field ion interaction 60.853468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62719E+00 rms(broyden)= 0.62717E+00
rms(prec ) = 0.71218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
2.5549 2.5549 1.1336 1.1336 0.6143 0.6143 0.6235 0.6235 0.3908 0.3908
0.3902 0.1262 0.2558 0.2558 0.2285 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.47543905
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399733.41014013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.04380505
PAW double counting = 62442.35157297 -60821.15255122
entropy T*S EENTRO = -0.01470678
eigenvalues EBANDS = -2629.67329694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.51554891 eV
energy without entropy = -400.50084212 energy(sigma->0) = -400.51064665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12826
total energy-change (2. order) :-0.3487390E+01 (-0.1211086E+00)
number of electron 674.0000015 magnetization 30.1355837
augmentation part 200.2418975 magnetization 20.1258238
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.927559 electrons x Angstroem
Tr[quadrupol] -14395.382341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025170 eV
added-field ion interaction 47.243890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60288E+00 rms(broyden)= 0.60287E+00
rms(prec ) = 0.68622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
3.7511 2.2945 1.2492 1.2492 0.6299 0.6299 0.6850 0.6850 0.3992 0.3992
0.4217 0.1262 0.2526 0.2526 0.1939 0.2393 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.87090045
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399753.70293690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.67682207
PAW double counting = 62357.96119490 -60735.96530265
entropy T*S EENTRO = -0.01577700
eigenvalues EBANDS = -2597.69216880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00293884 eV
energy without entropy = -403.98716184 energy(sigma->0) = -403.99767984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12937
total energy-change (2. order) :-0.3332533E+01 (-0.1197016E+00)
number of electron 674.0000015 magnetization 25.3966540
augmentation part 200.0799340 magnetization 17.0357985
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.775345 electrons x Angstroem
Tr[quadrupol] -14396.322851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017587 eV
added-field ion interaction 37.177745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64736E+00 rms(broyden)= 0.64735E+00
rms(prec ) = 0.76824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
4.6303 2.3034 1.3423 1.3423 0.6495 0.6495 0.6899 0.6899 0.4801 0.3965
0.3965 0.1262 0.3237 0.2679 0.2679 0.2323 0.1938 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.81233842
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399776.73551598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.40909987
PAW double counting = 62276.13155399 -60653.51697078
entropy T*S EENTRO = -0.02328632
eigenvalues EBANDS = -2566.27702033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.33547204 eV
energy without entropy = -407.31218572 energy(sigma->0) = -407.32770994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12890
total energy-change (2. order) :-0.2665025E+01 (-0.1155015E+00)
number of electron 674.0000015 magnetization 23.4478551
augmentation part 199.9569671 magnetization 17.1393687
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.609005 electrons x Angstroem
Tr[quadrupol] -14399.164018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010850 eV
added-field ion interaction 51.006257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66958E+00 rms(broyden)= 0.66957E+00
rms(prec ) = 0.81483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
4.6846 2.3199 1.3563 1.3563 0.6547 0.6547 0.6846 0.6846 0.4840 0.3959
0.3959 0.1262 0.3182 0.2713 0.2713 0.2330 0.1938 0.1899 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.64758671
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399809.74178131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50741332
PAW double counting = 62189.09178158 -60566.13894896
entropy T*S EENTRO = -0.02162211
eigenvalues EBANDS = -2548.20925546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00049715 eV
energy without entropy = -409.97887504 energy(sigma->0) = -409.99328978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.7604338E+00 (-0.1903035E-01)
number of electron 674.0000015 magnetization 23.5812269
augmentation part 199.9140863 magnetization 18.1717891
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.533155 electrons x Angstroem
Tr[quadrupol] -14400.719579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008316 eV
added-field ion interaction 54.197987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62383E+00 rms(broyden)= 0.62383E+00
rms(prec ) = 0.74585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
4.6669 2.3054 1.3398 1.3398 0.6545 0.6545 0.6939 0.6939 0.4484 0.5224
0.3907 0.3907 0.1262 0.3444 0.2709 0.2590 0.2590 0.2266 0.1938 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.84185175
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399829.36103713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89502498
PAW double counting = 62147.65718456 -60524.59553946
entropy T*S EENTRO = -0.01944848
eigenvalues EBANDS = -2532.04329626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76093095 eV
energy without entropy = -410.74148247 energy(sigma->0) = -410.75444812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.5482897E-01 (-0.1129728E-02)
number of electron 674.0000015 magnetization 23.0922143
augmentation part 199.9165193 magnetization 17.6259393
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.561715 electrons x Angstroem
Tr[quadrupol] -14400.865112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009231 eV
added-field ion interaction 62.129075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61116E+00 rms(broyden)= 0.61116E+00
rms(prec ) = 0.72501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
4.6725 2.3054 1.3407 1.3407 0.6544 0.6544 0.6928 0.6928 0.3954 0.5223
0.3907 0.3907 0.1262 0.3441 0.2725 0.2588 0.2588 0.2270 0.1938 0.1840
0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.77202427
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399828.20830751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81521560
PAW double counting = 62150.05126594 -60526.99644125
entropy T*S EENTRO = -0.02028071
eigenvalues EBANDS = -2541.09356534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81575992 eV
energy without entropy = -410.79547921 energy(sigma->0) = -410.80899968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.1949319E+00 (-0.1403721E-02)
number of electron 674.0000015 magnetization 23.0539573
augmentation part 199.9010295 magnetization 17.8176775
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.556234 electrons x Angstroem
Tr[quadrupol] -14401.443731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009051 eV
added-field ion interaction 63.182399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55008E+00 rms(broyden)= 0.55008E+00
rms(prec ) = 0.62143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
4.6786 2.3129 1.3431 1.3431 0.7437 0.6588 0.6588 0.6845 0.6845 0.5268
0.3904 0.3904 0.2491 0.2491 0.1262 0.3337 0.2647 0.2647 0.2606 0.2270
0.1938 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.82552828
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399836.85291949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60611963
PAW double counting = 62148.47171628 -60525.38814438
entropy T*S EENTRO = -0.02265135
eigenvalues EBANDS = -2533.51466990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01069185 eV
energy without entropy = -410.98804049 energy(sigma->0) = -411.00314140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3054663E+00 (-0.2634240E-03)
number of electron 674.0000015 magnetization 24.2462494
augmentation part 199.9005518 magnetization 19.0311818
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.563334 electrons x Angstroem
Tr[quadrupol] -14401.587688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009284 eV
added-field ion interaction 65.669719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54366E+00 rms(broyden)= 0.54366E+00
rms(prec ) = 0.61028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
4.7902 2.3403 1.9110 1.3570 1.3570 0.7120 0.7120 0.6115 0.6115 0.5612
0.4850 0.4850 0.3909 0.3909 0.1262 0.3166 0.2712 0.2712 0.2411 0.2161
0.2161 0.1937 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.31261527
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399837.30378497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29383752
PAW double counting = 62149.10742645 -60526.02983422
entropy T*S EENTRO = -0.02292495
eigenvalues EBANDS = -2535.53782233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31615814 eV
energy without entropy = -411.29323319 energy(sigma->0) = -411.30851649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12256
total energy-change (2. order) : 0.1565874E+00 (-0.2103576E-02)
number of electron 674.0000015 magnetization 26.2321822
augmentation part 199.8994985 magnetization 20.3963929
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.598717 electrons x Angstroem
Tr[quadrupol] -14401.129296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010487 eV
added-field ion interaction 69.794399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54785E+00 rms(broyden)= 0.54785E+00
rms(prec ) = 0.62092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
4.7870 4.2675 2.3139 1.3646 1.3646 0.7994 0.7994 0.6703 0.6703 0.6032
0.6032 0.4457 0.4457 0.3959 0.3959 0.1262 0.2627 0.2627 0.2826 0.2826
0.2297 0.1938 0.1860 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.43609206
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399831.33434894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46564458
PAW double counting = 62145.70115631 -60522.52225251
entropy T*S EENTRO = -0.02450899
eigenvalues EBANDS = -2545.74568228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15957069 eV
energy without entropy = -411.13506170 energy(sigma->0) = -411.15140103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13571
total energy-change (2. order) : 0.3876262E+00 (-0.4540727E-02)
number of electron 674.0000015 magnetization 30.5544955
augmentation part 199.9012650 magnetization 23.6739930
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.656833 electrons x Angstroem
Tr[quadrupol] -14400.694996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012622 eV
added-field ion interaction 78.528961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53509E+00 rms(broyden)= 0.53509E+00
rms(prec ) = 0.61362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
7.3792 4.9845 2.2966 1.3908 1.3908 0.8485 0.8485 0.7680 0.7680 0.6201
0.6201 0.4684 0.4025 0.4025 0.4158 0.4158 0.1262 0.2799 0.2799 0.2660
0.2660 0.2291 0.1938 0.1857 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.16851928
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399824.65808614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87239380
PAW double counting = 62164.80498874 -60541.66886203
entropy T*S EENTRO = -0.02420220
eigenvalues EBANDS = -2561.13102505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77194451 eV
energy without entropy = -410.74774231 energy(sigma->0) = -410.76387711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15899
total energy-change (2. order) : 0.4311447E+00 (-0.1402321E-01)
number of electron 674.0000015 magnetization 30.9977499
augmentation part 199.9000771 magnetization 22.1140361
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.704306 electrons x Angstroem
Tr[quadrupol] -14399.582938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014512 eV
added-field ion interaction 84.204689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59987E+00 rms(broyden)= 0.59986E+00
rms(prec ) = 0.71332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
7.9373 4.9672 2.3056 1.3953 1.3953 0.8594 0.8594 0.7753 0.7753 0.6243
0.6243 0.5057 0.4071 0.4071 0.4024 0.4024 0.1262 0.2822 0.2822 0.2648
0.2648 0.2290 0.1938 0.1856 0.1702 0.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.84235771
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399815.66229988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62476476
PAW double counting = 62200.26759464 -60577.27080116
entropy T*S EENTRO = -0.01323064
eigenvalues EBANDS = -2575.99351438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34079985 eV
energy without entropy = -410.32756921 energy(sigma->0) = -410.33638964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10557
total energy-change (2. order) : 0.1739566E+00 (-0.2539979E-03)
number of electron 674.0000015 magnetization 23.2543140
augmentation part 199.8993969 magnetization 14.2126232
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.706598 electrons x Angstroem
Tr[quadrupol] -14399.508150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014607 eV
added-field ion interaction 84.478628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60200E+00 rms(broyden)= 0.60200E+00
rms(prec ) = 0.71425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
6.1250 3.0228 3.0228 2.2870 1.4384 1.4384 0.8390 0.8390 0.7722 0.7722
0.6140 0.6140 0.6008 0.4300 0.4300 0.4005 0.4005 0.1262 0.2879 0.2879
0.2627 0.2627 0.2469 0.2294 0.1938 0.1859 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.11620169
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399815.30661814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83002349
PAW double counting = 62202.56458093 -60579.55338594
entropy T*S EENTRO = -0.01288660
eigenvalues EBANDS = -2576.66908777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16684325 eV
energy without entropy = -410.15395665 energy(sigma->0) = -410.16254772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17545
total energy-change (2. order) :-0.1226036E+01 (-0.3825235E-01)
number of electron 674.0000015 magnetization 16.8852815
augmentation part 199.8395886 magnetization 11.5358548
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.576009 electrons x Angstroem
Tr[quadrupol] -14401.193219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009706 eV
added-field ion interaction 68.865891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72692E+00 rms(broyden)= 0.72691E+00
rms(prec ) = 0.83407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
6.4763 3.6362 3.6362 2.3232 1.4432 1.4432 0.8509 0.8509 0.7843 0.7843
0.6154 0.6154 0.6157 0.4357 0.4357 0.3960 0.3960 0.1262 0.2886 0.2886
0.2628 0.2628 0.2535 0.2294 0.1938 0.1860 0.1674 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.50836426
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399839.37680698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55049035
PAW double counting = 62129.29892864 -60506.18808360
entropy T*S EENTRO = -0.01856232
eigenvalues EBANDS = -2537.03153851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39287907 eV
energy without entropy = -411.37431675 energy(sigma->0) = -411.38669163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16946
total energy-change (2. order) :-0.7900918E+00 (-0.2040479E-01)
number of electron 674.0000015 magnetization 8.4243671
augmentation part 199.7918898 magnetization 5.4539970
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.344075 electrons x Angstroem
Tr[quadrupol] -14401.207437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003463 eV
added-field ion interaction 21.631318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71109E+00 rms(broyden)= 0.71107E+00
rms(prec ) = 0.85311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
7.5549 4.3924 4.3924 2.3674 1.4262 1.4262 0.8754 0.8754 0.7790 0.7790
0.6192 0.6192 0.5948 0.4366 0.4366 0.3870 0.3870 0.1262 0.2814 0.2814
0.3012 0.2668 0.2668 0.2589 0.2284 0.1938 0.2177 0.1860 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.28003499
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399856.18964600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87894913
PAW double counting = 62045.96730278 -60422.50173613
entropy T*S EENTRO = -0.00293697
eigenvalues EBANDS = -2473.47926780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18297092 eV
energy without entropy = -412.18003394 energy(sigma->0) = -412.18199193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17441
total energy-change (2. order) :-0.5945285E+00 (-0.2848963E-01)
number of electron 674.0000015 magnetization 6.7119782
augmentation part 199.7788826 magnetization 5.3776294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.222528 electrons x Angstroem
Tr[quadrupol] -14402.775224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001449 eV
added-field ion interaction 8.014462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53979E+00 rms(broyden)= 0.53979E+00
rms(prec ) = 0.65594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
10.0310 3.5887 3.5887 2.1985 1.4989 1.4989 0.8762 0.8762 0.7429 0.7429
0.6196 0.6196 0.6593 0.5196 0.5196 0.4359 0.4359 0.3967 0.3967 0.1262
0.2896 0.2896 0.2637 0.2637 0.2533 0.2292 0.1938 0.1859 0.1678 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66519351
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399871.72625250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33483663
PAW double counting = 61953.35704194 -60329.43492052
entropy T*S EENTRO = 0.01183454
eigenvalues EBANDS = -2444.84956212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77749944 eV
energy without entropy = -412.78933397 energy(sigma->0) = -412.78144428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17314
total energy-change (2. order) :-0.1067221E+01 (-0.3174752E-01)
number of electron 674.0000015 magnetization 7.8042422
augmentation part 199.8458052 magnetization 6.8379594
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.166876 electrons x Angstroem
Tr[quadrupol] -14405.206649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000815 eV
added-field ion interaction 11.984822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37557E+00 rms(broyden)= 0.37556E+00
rms(prec ) = 0.40146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
11.9050 3.6246 3.6246 1.9865 1.6867 1.6867 1.0332 1.0332 0.8449 0.8449
0.6161 0.6161 0.6377 0.5855 0.5855 0.4642 0.4642 0.3915 0.3915 0.1262
0.3316 0.2666 0.2666 0.2650 0.2650 0.2623 0.2294 0.1938 0.1858 0.1679
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.63618746
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399892.65882156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31597730
PAW double counting = 62011.33434951 -60388.12671536
entropy T*S EENTRO = 0.00751675
eigenvalues EBANDS = -2427.21754313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84471994 eV
energy without entropy = -413.85223669 energy(sigma->0) = -413.84722553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16782
total energy-change (2. order) :-0.1030987E+01 (-0.1451055E-01)
number of electron 674.0000015 magnetization 4.7420516
augmentation part 199.8840917 magnetization 3.5750143
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.012688 electrons x Angstroem
Tr[quadrupol] -14405.988758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.570542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38680E+00 rms(broyden)= 0.38679E+00
rms(prec ) = 0.41845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
14.2222 3.7384 3.7384 1.9163 1.7776 1.7776 1.0271 1.0271 0.9196 0.9196
0.6206 0.6206 0.6135 0.6135 0.5478 0.4732 0.4732 0.3908 0.3908 0.3541
0.1262 0.2931 0.2931 0.2643 0.2643 0.2543 0.2284 0.2265 0.1938 0.1858
0.1679 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22271729
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399902.41964463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30320434
PAW double counting = 62083.07144808 -60460.73442499
entropy T*S EENTRO = 0.00935903
eigenvalues EBANDS = -2405.19269528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87570707 eV
energy without entropy = -414.88506610 energy(sigma->0) = -414.87882675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16235
total energy-change (2. order) :-0.5866342E+00 (-0.9935964E-02)
number of electron 674.0000015 magnetization 0.5541793
augmentation part 199.9296533 magnetization -0.0331798
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009414 electrons x Angstroem
Tr[quadrupol] -14407.490639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.676068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32023E+00 rms(broyden)= 0.32022E+00
rms(prec ) = 0.34529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
17.3007 3.6928 3.6928 1.8581 1.8581 1.8600 1.0564 1.0564 0.9861 0.9861
0.6260 0.6260 0.6308 0.6308 0.4928 0.4928 0.5001 0.5001 0.3937 0.3937
0.1262 0.3434 0.2654 0.2654 0.2743 0.2743 0.2530 0.2293 0.1938 0.1859
0.1779 0.1679 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97610952
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399908.47395082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63239785
PAW double counting = 62080.82835993 -60458.90205251
entropy T*S EENTRO = 0.00689428
eigenvalues EBANDS = -2397.39442863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46234129 eV
energy without entropy = -415.46923557 energy(sigma->0) = -415.46463938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15957
total energy-change (2. order) :-0.2376957E+00 (-0.7941421E-02)
number of electron 674.0000015 magnetization 0.0756622
augmentation part 199.9916522 magnetization 0.3969192
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.139381 electrons x Angstroem
Tr[quadrupol] -14408.609369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction -6.683314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29126E+00 rms(broyden)= 0.29125E+00
rms(prec ) = 0.30673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
18.5135 3.7143 3.7143 2.0201 2.0201 1.6679 1.1596 1.1596 0.9956 0.9956
0.7158 0.7158 0.6135 0.6135 0.5714 0.4629 0.4629 0.4868 0.3916 0.3916
0.4160 0.1262 0.3016 0.2665 0.2665 0.2703 0.2703 0.2294 0.2431 0.1938
0.1858 0.1676 0.1712 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96829819
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399905.55889783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24277546
PAW double counting = 62056.82978756 -60435.21772589
entropy T*S EENTRO = 0.00308777
eigenvalues EBANDS = -2393.83169135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70003702 eV
energy without entropy = -415.70312479 energy(sigma->0) = -415.70106628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14526
total energy-change (2. order) :-0.2870978E+00 (-0.2868908E-02)
number of electron 674.0000015 magnetization 1.2823057
augmentation part 200.0448399 magnetization 1.6812065
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.126796 electrons x Angstroem
Tr[quadrupol] -14408.457555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -8.728026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23697E+00 rms(broyden)= 0.23697E+00
rms(prec ) = 0.24750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
18.9122 3.7627 3.7627 2.1092 2.1092 1.5754 1.3493 1.3493 0.9454 0.9454
0.7832 0.7832 0.6156 0.6156 0.6019 0.5108 0.5108 0.4783 0.4783 0.3912
0.3912 0.3770 0.1262 0.3027 0.2652 0.2652 0.2744 0.2744 0.2294 0.2442
0.1938 0.1859 0.1730 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92368372
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399887.36266642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77429304
PAW double counting = 62066.57446369 -60445.33643711
entropy T*S EENTRO = 0.00417509
eigenvalues EBANDS = -2409.42897589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98713480 eV
energy without entropy = -415.99130989 energy(sigma->0) = -415.98852650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14031
total energy-change (2. order) :-0.3049606E+00 (-0.2010231E-02)
number of electron 674.0000015 magnetization 1.6971231
augmentation part 200.0648424 magnetization 1.8056753
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.076319 electrons x Angstroem
Tr[quadrupol] -14407.709464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -5.936550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18446E+00 rms(broyden)= 0.18446E+00
rms(prec ) = 0.19363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
19.7682 3.6961 3.6961 2.1773 2.1773 1.4895 1.4895 1.5111 0.9626 0.9626
0.8250 0.8250 0.6185 0.6185 0.5698 0.5698 0.5558 0.4826 0.4826 0.3920
0.3920 0.3980 0.1262 0.3168 0.2659 0.2659 0.2814 0.2682 0.2682 0.2294
0.2424 0.1938 0.1859 0.1729 0.1681 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71546023
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399865.86281603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34869938
PAW double counting = 62092.95773703 -60471.95134888
entropy T*S EENTRO = 0.00454495
eigenvalues EBANDS = -2433.36870120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29209542 eV
energy without entropy = -416.29664037 energy(sigma->0) = -416.29361040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12928
total energy-change (2. order) :-0.1699943E+00 (-0.1150968E-02)
number of electron 674.0000015 magnetization 1.2397125
augmentation part 200.0940317 magnetization 1.2265608
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.021260 electrons x Angstroem
Tr[quadrupol] -14407.096137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.717203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15373E+00 rms(broyden)= 0.15372E+00
rms(prec ) = 0.16242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
20.2849 3.6223 3.6223 2.1203 2.1203 1.6038 1.6038 1.5031 0.9850 0.9850
0.8629 0.8629 0.6231 0.6231 0.5854 0.5854 0.4774 0.4774 0.4885 0.4362
0.4362 0.3921 0.3921 0.1262 0.3050 0.2658 0.2658 0.2746 0.2746 0.2538
0.2294 0.2364 0.1938 0.1859 0.1729 0.1680 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93496362
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399842.26877961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04833990
PAW double counting = 62110.56376300 -60489.72600928
entropy T*S EENTRO = 0.00304460
eigenvalues EBANDS = -2460.88174098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46208968 eV
energy without entropy = -416.46513427 energy(sigma->0) = -416.46310454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.2388385E-01 (-0.5200554E-03)
number of electron 674.0000015 magnetization 0.9079302
augmentation part 200.1112185 magnetization 0.9693120
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010399 electrons x Angstroem
Tr[quadrupol] -14406.737670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.839936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13798E+00 rms(broyden)= 0.13798E+00
rms(prec ) = 0.14610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
20.7384 3.5546 3.5546 2.0186 2.0186 1.8613 1.8613 1.4405 0.9898 0.9898
0.9620 0.9620 0.6653 0.6653 0.6184 0.6184 0.5080 0.5080 0.4661 0.4661
0.4433 0.3911 0.3911 0.1262 0.3054 0.3054 0.2655 0.2655 0.2700 0.2700
0.2426 0.2293 0.1938 0.2097 0.1859 0.1729 0.1680 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49211320
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399827.26119907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93343390
PAW double counting = 62106.87558441 -60486.08851808
entropy T*S EENTRO = 0.00339685
eigenvalues EBANDS = -2478.30511382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48597353 eV
energy without entropy = -416.48937037 energy(sigma->0) = -416.48710581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12206
total energy-change (2. order) :-0.1131280E+00 (-0.8307835E-03)
number of electron 674.0000015 magnetization 1.0789780
augmentation part 200.1391322 magnetization 1.1749429
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.055429 electrons x Angstroem
Tr[quadrupol] -14406.070354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 4.311617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11585E+00 rms(broyden)= 0.11585E+00
rms(prec ) = 0.12171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
20.9379 3.5166 3.5166 2.1596 2.1596 2.1207 1.8477 1.3943 1.0658 1.0658
0.9724 0.9724 0.7082 0.7082 0.6159 0.6159 0.5387 0.4720 0.4720 0.4927
0.4927 0.3913 0.3913 0.3773 0.1262 0.3122 0.2653 0.2653 0.2739 0.2739
0.2538 0.2294 0.2408 0.1938 0.1859 0.1729 0.1664 0.1678 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96370775
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399804.30896457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68490443
PAW double counting = 62105.48299666 -60484.79090623
entropy T*S EENTRO = 0.00272846
eigenvalues EBANDS = -2504.49789712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59910155 eV
energy without entropy = -416.60183000 energy(sigma->0) = -416.60001103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) :-0.1565801E+00 (-0.1229542E-02)
number of electron 674.0000015 magnetization 1.5751081
augmentation part 200.1672781 magnetization 1.5827717
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.107802 electrons x Angstroem
Tr[quadrupol] -14404.802349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction 5.490734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78375E-01 rms(broyden)= 0.78372E-01
rms(prec ) = 0.84362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
20.8571 3.4836 3.4836 2.4714 2.4714 2.3162 1.7191 1.4691 1.1245 1.1245
0.9737 0.9737 0.7423 0.7423 0.6170 0.6170 0.5682 0.5682 0.5650 0.4731
0.4731 0.3915 0.3915 0.4190 0.1262 0.3445 0.2655 0.2655 0.2935 0.2753
0.2753 0.2294 0.2489 0.2397 0.1938 0.1859 0.1729 0.1680 0.1669 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14257415
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399773.38131330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36665792
PAW double counting = 62111.97178358 -60491.40686434
entropy T*S EENTRO = 0.00232135
eigenvalues EBANDS = -2536.31517010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75568165 eV
energy without entropy = -416.75800301 energy(sigma->0) = -416.75645544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12639
total energy-change (2. order) :-0.1550886E+00 (-0.1163144E-02)
number of electron 674.0000015 magnetization 1.5507313
augmentation part 200.1784878 magnetization 1.4026573
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.191903 electrons x Angstroem
Tr[quadrupol] -14403.717602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction 10.919441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57471E-01 rms(broyden)= 0.57467E-01
rms(prec ) = 0.59473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
21.0442 3.4434 3.4434 2.7624 2.5332 2.5332 2.1017 1.4069 1.1327 1.1327
0.9755 0.9755 0.7503 0.7503 0.6178 0.6178 0.6473 0.6473 0.5551 0.4725
0.4725 0.3914 0.3914 0.4408 0.4058 0.1262 0.3105 0.2973 0.2656 0.2656
0.2721 0.2721 0.2294 0.2451 0.2388 0.1938 0.1859 0.1729 0.1680 0.1667
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57054393
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399745.53612005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08440374
PAW double counting = 62124.45970325 -60503.97608707
entropy T*S EENTRO = 0.00236428
eigenvalues EBANDS = -2569.37990745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91077028 eV
energy without entropy = -416.91313456 energy(sigma->0) = -416.91155837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12421
total energy-change (2. order) :-0.1040591E+00 (-0.1114247E-02)
number of electron 674.0000015 magnetization 1.0218376
augmentation part 200.1879772 magnetization 0.8298167
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.261324 electrons x Angstroem
Tr[quadrupol] -14402.511917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001998 eV
added-field ion interaction 14.089876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47440E-01 rms(broyden)= 0.47437E-01
rms(prec ) = 0.49620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
21.4522 4.1569 3.4358 3.4358 2.3785 2.3785 2.3186 1.1967 1.1574 1.1574
0.9755 0.9755 0.8111 0.8111 0.7217 0.7217 0.6176 0.6176 0.6181 0.4718
0.4718 0.4894 0.4894 0.3915 0.3915 0.1262 0.3575 0.3060 0.2653 0.2653
0.2794 0.2794 0.2683 0.2294 0.2449 0.2376 0.1938 0.1859 0.1729 0.1680
0.1667 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.74005887
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399717.31436062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84445234
PAW double counting = 62133.72238335 -60513.32636988
entropy T*S EENTRO = 0.00213923
eigenvalues EBANDS = -2600.54746177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01482939 eV
energy without entropy = -417.01696863 energy(sigma->0) = -417.01554247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11968
total energy-change (2. order) :-0.7622328E-01 (-0.8452014E-03)
number of electron 674.0000015 magnetization 0.7415754
augmentation part 200.2002257 magnetization 0.6313768
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.277758 electrons x Angstroem
Tr[quadrupol] -14401.423646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002257 eV
added-field ion interaction 9.174856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65880E-01 rms(broyden)= 0.65878E-01
rms(prec ) = 0.81928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
21.6297 5.2009 3.4389 3.4389 2.4293 2.4293 2.2803 1.1744 1.1744 1.2083
1.2083 0.9723 0.9723 0.7365 0.7365 0.6174 0.6174 0.6870 0.6870 0.4748
0.4748 0.4939 0.4939 0.3915 0.3915 0.1262 0.3600 0.3498 0.3017 0.2654
0.2654 0.2744 0.2744 0.2734 0.2294 0.2443 0.2376 0.1938 0.1859 0.1729
0.1680 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82477953
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399698.48681665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65973106
PAW double counting = 62136.35189823 -60516.05517083
entropy T*S EENTRO = 0.00189046
eigenvalues EBANDS = -2614.25169356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09105267 eV
energy without entropy = -417.09294314 energy(sigma->0) = -417.09168283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) : 0.1431156E-01 (-0.6113865E-03)
number of electron 674.0000015 magnetization 0.7125916
augmentation part 200.2049429 magnetization 0.6351146
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.278621 electrons x Angstroem
Tr[quadrupol] -14400.653380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002271 eV
added-field ion interaction 5.878159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74893E-01 rms(broyden)= 0.74892E-01
rms(prec ) = 0.98192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
21.6467 5.4777 3.4389 3.4389 2.4391 2.4391 2.2981 1.3061 1.3061 1.1926
1.1926 0.9717 0.9717 0.7546 0.7546 0.6176 0.6176 0.6808 0.6808 0.4771
0.4771 0.4627 0.4627 0.3912 0.3912 0.4511 0.4280 0.1262 0.3386 0.2996
0.2654 0.2654 0.2760 0.2760 0.2640 0.2294 0.2434 0.2373 0.1938 0.1859
0.1729 0.1680 0.1668 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52806825
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399685.96126703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60609568
PAW double counting = 62140.30751315 -60520.05358316
entropy T*S EENTRO = 0.00179932
eigenvalues EBANDS = -2623.36969641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07674111 eV
energy without entropy = -417.07854043 energy(sigma->0) = -417.07734088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) : 0.3082222E-02 (-0.1354158E-03)
number of electron 674.0000015 magnetization -0.0623684
augmentation part 200.2001935 magnetization -0.1449825
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.281127 electrons x Angstroem
Tr[quadrupol] -14400.563682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002312 eV
added-field ion interaction 6.769815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50193E-01 rms(broyden)= 0.50193E-01
rms(prec ) = 0.61028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
21.9695 3.8469 3.2775 3.2775 2.6303 1.8601 1.8601 1.8773 0.9642 0.9642
0.8629 0.8629 0.7567 0.7567 0.6567 0.6567 0.5563 0.5563 0.5243 0.5243
0.4508 0.0967 0.3561 0.3561 0.3382 0.1660 0.1660 0.1676 0.1742 0.1941
0.1858 0.2562 0.2562 0.3030 0.2912 0.2831 0.2634 0.2354 0.2354 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41968263
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399684.57567752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60953043
PAW double counting = 62142.45893932 -60522.17740085
entropy T*S EENTRO = 0.00196590
eigenvalues EBANDS = -2625.67502789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07365889 eV
energy without entropy = -417.07562479 energy(sigma->0) = -417.07431419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12709
total energy-change (2. order) :-0.8259172E-01 (-0.5781779E-03)
number of electron 674.0000015 magnetization 0.0350166
augmentation part 200.1797610 magnetization 0.1270452
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.229476 electrons x Angstroem
Tr[quadrupol] -14401.143248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001541 eV
added-field ion interaction 4.841340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34170E-01 rms(broyden)= 0.34166E-01
rms(prec ) = 0.35416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
21.8963 4.2227 3.2427 3.2427 2.7504 1.9240 1.9240 1.8715 0.9642 0.9642
0.8980 0.8980 0.7669 0.7669 0.6909 0.6909 0.5673 0.5673 0.5043 0.5043
0.0844 0.4555 0.4016 0.3448 0.3448 0.3370 0.1655 0.1655 0.1675 0.1734
0.1855 0.1940 0.2588 0.2588 0.2938 0.2823 0.2823 0.2567 0.2339 0.2362
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49197954
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399701.86541575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61651765
PAW double counting = 62129.97086978 -60509.52731624
entropy T*S EENTRO = 0.00232663
eigenvalues EBANDS = -2606.70954130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15625061 eV
energy without entropy = -417.15857724 energy(sigma->0) = -417.15702615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.9160590E-01 (-0.2801837E-03)
number of electron 674.0000015 magnetization 0.3784613
augmentation part 200.1726570 magnetization 0.4386849
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.223777 electrons x Angstroem
Tr[quadrupol] -14400.887014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction 4.053422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20749E-01 rms(broyden)= 0.20748E-01
rms(prec ) = 0.21297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
21.5751 5.4924 3.2249 3.2249 2.5039 2.1184 2.1184 1.5992 0.9744 0.9744
1.1204 1.1204 0.8488 0.8488 0.6883 0.6883 0.5931 0.5931 0.5223 0.5223
0.5192 0.4730 0.0903 0.3573 0.3573 0.3445 0.3229 0.1656 0.1656 0.1675
0.1740 0.1855 0.1940 0.2563 0.2563 0.2954 0.2804 0.2328 0.2369 0.2451
0.2518 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70413761
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399699.04872138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52941855
PAW double counting = 62133.43614077 -60512.97480766
entropy T*S EENTRO = 0.00217607
eigenvalues EBANDS = -2608.76052955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24785651 eV
energy without entropy = -417.25003258 energy(sigma->0) = -417.24858186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12160
total energy-change (2. order) :-0.5244224E-01 (-0.4283365E-03)
number of electron 674.0000015 magnetization 0.2105095
augmentation part 200.1657536 magnetization 0.1786583
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.213451 electrons x Angstroem
Tr[quadrupol] -14400.667573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction 3.866382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20888E-01 rms(broyden)= 0.20888E-01
rms(prec ) = 0.21773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
21.6987 6.8006 3.2256 3.2256 2.6566 2.2472 2.2472 1.5586 1.5586 0.9774
0.9774 0.8316 0.8316 0.8162 0.8162 0.6815 0.6815 0.5780 0.5780 0.5072
0.5072 0.4694 0.0925 0.4025 0.3572 0.3572 0.3427 0.1654 0.1654 0.1674
0.1737 0.1855 0.1940 0.2567 0.2567 0.3059 0.2967 0.2794 0.2738 0.2349
0.2367 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51722900
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399696.45943254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48805606
PAW double counting = 62137.53272320 -60517.04546727
entropy T*S EENTRO = 0.00207282
eigenvalues EBANDS = -2611.19980910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30029874 eV
energy without entropy = -417.30237157 energy(sigma->0) = -417.30098969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11231
total energy-change (2. order) :-0.3931883E-01 (-0.1543941E-03)
number of electron 674.0000015 magnetization -0.0375811
augmentation part 200.1671752 magnetization -0.0514259
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.208192 electrons x Angstroem
Tr[quadrupol] -14400.586099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction 3.771128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16786E-01 rms(broyden)= 0.16786E-01
rms(prec ) = 0.19040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
22.1464 7.4004 3.2517 3.2517 2.8780 2.3080 2.3080 1.5926 1.5926 0.9722
0.9722 0.9250 0.9250 0.7917 0.7917 0.6993 0.6993 0.5926 0.5926 0.5460
0.4872 0.4872 0.4713 0.0892 0.3991 0.3593 0.3593 0.3478 0.1658 0.1658
0.1675 0.1744 0.1854 0.1939 0.2539 0.2539 0.2881 0.2930 0.3113 0.2688
0.2373 0.2373 0.2443 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42203992
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399694.89950549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44894456
PAW double counting = 62134.60509425 -60514.09502315
entropy T*S EENTRO = 0.00213475
eigenvalues EBANDS = -2612.68763150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33961758 eV
energy without entropy = -417.34175233 energy(sigma->0) = -417.34032916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.3959345E-01 (-0.5351762E-04)
number of electron 674.0000015 magnetization -0.0896849
augmentation part 200.1701199 magnetization -0.0590462
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.195382 electrons x Angstroem
Tr[quadrupol] -14401.019129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001117 eV
added-field ion interaction 12.866224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99988E-02 rms(broyden)= 0.99981E-02
rms(prec ) = 0.10781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
14.5972 7.3259 3.2566 3.2566 2.4823 1.9582 1.9582 1.3491 1.3491 0.9181
0.9181 0.9295 0.7011 0.7011 0.7076 0.5990 0.5990 0.5725 0.4925 0.0911
0.4392 0.4392 0.4158 0.4070 0.3518 0.3298 0.1651 0.1665 0.1665 0.1754
0.1847 0.2996 0.2947 0.2864 0.2690 0.2233 0.2233 0.2371 0.2443 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51728756
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399694.58429955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40890627
PAW double counting = 62132.67197166 -60512.16407043
entropy T*S EENTRO = 0.00222058
eigenvalues EBANDS = -2622.09555621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37921103 eV
energy without entropy = -417.38143161 energy(sigma->0) = -417.37995122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.4521487E-01 (-0.4736568E-04)
number of electron 674.0000015 magnetization 0.0201479
augmentation part 200.1705965 magnetization 0.0538196
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.180968 electrons x Angstroem
Tr[quadrupol] -14401.182778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000958 eV
added-field ion interaction 16.236575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14100E-01 rms(broyden)= 0.14100E-01
rms(prec ) = 0.18507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
14.5529 8.1642 3.2878 3.2878 2.4677 2.0235 2.0235 1.3467 1.3467 0.9441
0.9441 1.1099 0.8547 0.7254 0.7254 0.6510 0.5625 0.5625 0.5631 0.0889
0.4438 0.4438 0.4035 0.4035 0.3702 0.3446 0.1658 0.1658 0.1666 0.1749
0.1849 0.2233 0.2233 0.3126 0.2972 0.2935 0.2835 0.2683 0.2372 0.2440
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.88779672
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399694.55026942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36636334
PAW double counting = 62133.91814522 -60513.42452954
entropy T*S EENTRO = 0.00215307
eigenvalues EBANDS = -2625.48841437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42442589 eV
energy without entropy = -417.42657896 energy(sigma->0) = -417.42514358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.3232380E-01 (-0.3273281E-04)
number of electron 674.0000015 magnetization 0.0309625
augmentation part 200.1706686 magnetization 0.0333714
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.174544 electrons x Angstroem
Tr[quadrupol] -14401.245131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000891 eV
added-field ion interaction 17.222487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64651E-02 rms(broyden)= 0.64647E-02
rms(prec ) = 0.80163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
15.1536 8.5602 3.2717 3.2717 2.5176 2.0465 2.0465 1.6719 1.3252 1.3252
0.9451 0.9451 0.8560 0.7096 0.7096 0.6638 0.5715 0.5715 0.5719 0.5154
0.4544 0.4544 0.0834 0.4255 0.3838 0.3497 0.1649 0.1672 0.1672 0.1751
0.1848 0.3260 0.3073 0.2210 0.2903 0.2894 0.2676 0.2785 0.2314 0.2388
0.2464 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.87377582
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399694.96611180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33891964
PAW double counting = 62135.53117391 -60515.04582248
entropy T*S EENTRO = 0.00216702
eigenvalues EBANDS = -2626.05518088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45674970 eV
energy without entropy = -417.45891672 energy(sigma->0) = -417.45747204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9278
total energy-change (2. order) :-0.8583444E-02 (-0.8486691E-05)
number of electron 674.0000015 magnetization 0.0359027
augmentation part 200.1716381 magnetization 0.0321809
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.171456 electrons x Angstroem
Tr[quadrupol] -14401.275895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction 17.429396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49632E-02 rms(broyden)= 0.49628E-02
rms(prec ) = 0.55073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
15.2337 9.1116 3.2764 3.2764 2.5036 2.1650 2.1650 1.8055 1.3300 1.3300
0.9465 0.9465 0.8562 0.7196 0.7196 0.6209 0.6209 0.6459 0.6459 0.5840
0.0708 0.4592 0.4592 0.4273 0.3774 0.3491 0.3344 0.3344 0.1645 0.1676
0.1676 0.1748 0.1845 0.2972 0.2926 0.2899 0.2214 0.2683 0.2307 0.2560
0.2380 0.2464 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.08071663
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.33955610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33141170
PAW double counting = 62135.45832022 -60514.97759284
entropy T*S EENTRO = 0.00219723
eigenvalues EBANDS = -2625.88515905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46533314 eV
energy without entropy = -417.46753037 energy(sigma->0) = -417.46606555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8180
total energy-change (2. order) :-0.2929448E-02 (-0.4322357E-05)
number of electron 674.0000015 magnetization 0.0510218
augmentation part 200.1722900 magnetization 0.0444047
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.169049 electrons x Angstroem
Tr[quadrupol] -14401.283397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction 17.184703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49829E-02 rms(broyden)= 0.49827E-02
rms(prec ) = 0.61647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
15.4194 9.9130 3.2423 3.2423 2.4393 2.2036 2.2036 1.7336 1.3390 1.3390
0.9411 0.9411 1.0224 1.0224 0.6812 0.6812 0.6870 0.6180 0.6180 0.5454
0.5454 0.0613 0.4906 0.4514 0.4029 0.3800 0.3534 0.3465 0.1643 0.1677
0.1677 0.1754 0.1845 0.3119 0.2941 0.2941 0.2203 0.2298 0.2669 0.2722
0.2377 0.2451 0.2451 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.83604747
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.75744556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33009655
PAW double counting = 62134.77865005 -60514.29935355
entropy T*S EENTRO = 0.00220511
eigenvalues EBANDS = -2625.22279176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46826259 eV
energy without entropy = -417.47046770 energy(sigma->0) = -417.46899763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7130
total energy-change (2. order) :-0.9921931E-03 (-0.1992070E-05)
number of electron 674.0000015 magnetization 0.0403431
augmentation part 200.1721292 magnetization 0.0302807
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.167493 electrons x Angstroem
Tr[quadrupol] -14401.277582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction 17.026556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36109E-02 rms(broyden)= 0.36108E-02
rms(prec ) = 0.39533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
12.0551 9.6581 2.6860 2.6860 2.2396 2.2396 1.8433 1.6029 0.9915 0.9915
1.1597 1.1597 0.7430 0.6635 0.6635 0.6534 0.6534 0.5884 0.5143 0.5143
0.0578 0.3819 0.3819 0.3871 0.3557 0.3557 0.1844 0.1756 0.1644 0.1671
0.1671 0.3058 0.2956 0.2907 0.2728 0.2666 0.2365 0.2472 0.2452 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.67791524
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.93077423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33144300
PAW double counting = 62134.31743176 -60513.83614342
entropy T*S EENTRO = 0.00220186
eigenvalues EBANDS = -2624.89565807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46925478 eV
energy without entropy = -417.47145664 energy(sigma->0) = -417.46998873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8541
total energy-change (2. order) : 0.4329002E-03 (-0.1087375E-04)
number of electron 674.0000015 magnetization -0.0057592
augmentation part 200.1722961 magnetization -0.0112663
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.165225 electrons x Angstroem
Tr[quadrupol] -14401.318561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction 16.796004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23567E-02 rms(broyden)= 0.23560E-02
rms(prec ) = 0.28261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
15.2859 9.9408 2.5944 2.5944 2.2644 2.2644 1.8828 1.5707 0.9657 0.9657
1.1723 1.1723 0.8854 0.7027 0.7027 0.6853 0.6081 0.6081 0.5341 0.5341
0.0569 0.4621 0.3921 0.3921 0.3716 0.3716 0.1842 0.1755 0.1643 0.1669
0.1669 0.3224 0.3011 0.2897 0.2897 0.2712 0.2666 0.2365 0.2424 0.2472
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.44738571
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399697.16323899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34322654
PAW double counting = 62133.49989397 -60513.01705015
entropy T*S EENTRO = 0.00219768
eigenvalues EBANDS = -2623.44556574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46882188 eV
energy without entropy = -417.47101957 energy(sigma->0) = -417.46955444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7147
total energy-change (2. order) :-0.1524502E-02 (-0.2162850E-05)
number of electron 674.0000015 magnetization 0.0146707
augmentation part 200.1736257 magnetization 0.0176136
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.166605 electrons x Angstroem
Tr[quadrupol] -14401.275693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000812 eV
added-field ion interaction 16.439151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19122E-02 rms(broyden)= 0.19118E-02
rms(prec ) = 0.23467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
15.3039 10.0481 2.7995 2.7995 2.2618 2.0582 2.0582 1.8353 1.4425 0.9438
0.9438 1.0662 0.9146 0.7112 0.7112 0.6717 0.6717 0.6592 0.6039 0.0559
0.4980 0.4980 0.3951 0.3951 0.3720 0.3644 0.3644 0.1842 0.1753 0.1644
0.1670 0.1670 0.3132 0.2985 0.2985 0.2832 0.2711 0.2663 0.2365 0.2459
0.2459 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.09051967
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399696.50584557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33844298
PAW double counting = 62133.34188473 -60512.86117792
entropy T*S EENTRO = 0.00222306
eigenvalues EBANDS = -2623.74072242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47034638 eV
energy without entropy = -417.47256945 energy(sigma->0) = -417.47108740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.3338694E-03 (-0.1079674E-05)
number of electron 674.0000015 magnetization 0.0135537
augmentation part 200.1738334 magnetization 0.0115024
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.167698 electrons x Angstroem
Tr[quadrupol] -14401.247664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000823 eV
added-field ion interaction 16.547030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12254E-02 rms(broyden)= 0.12251E-02
rms(prec ) = 0.13441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
15.4269 10.1046 2.7997 2.7997 2.3707 2.1510 2.1510 1.8798 1.4648 0.9589
0.9589 0.9983 0.9032 0.9032 0.7079 0.7079 0.7010 0.6023 0.6023 0.0556
0.4962 0.4962 0.4011 0.4011 0.3908 0.3659 0.3659 0.3702 0.1840 0.1754
0.1644 0.1671 0.1671 0.3116 0.2948 0.2948 0.2806 0.2707 0.2652 0.2365
0.2424 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19838724
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399696.00824737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33744757
PAW double counting = 62133.55419398 -60513.07321580
entropy T*S EENTRO = 0.00220993
eigenvalues EBANDS = -2624.34578490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47068025 eV
energy without entropy = -417.47289018 energy(sigma->0) = -417.47141690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6430
total energy-change (2. order) :-0.2250425E-03 (-0.5322985E-06)
number of electron 674.0000015 magnetization 0.0152499
augmentation part 200.1737458 magnetization 0.0129971
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.168815 electrons x Angstroem
Tr[quadrupol] -14401.206105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction 16.153514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13570E-02 rms(broyden)= 0.13568E-02
rms(prec ) = 0.16185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
15.3939 10.1513 2.7876 2.7876 2.3711 2.2449 2.2449 1.8366 1.5068 1.0102
1.0102 1.0330 1.0330 0.9638 0.7378 0.7112 0.7112 0.6260 0.5816 0.5816
0.5175 0.5175 0.0549 0.4040 0.4040 0.3710 0.3710 0.3707 0.1839 0.1753
0.1644 0.1671 0.1671 0.3112 0.2994 0.2939 0.2820 0.2654 0.2706 0.2706
0.2364 0.2464 0.2445 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.80486097
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.73983023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33725537
PAW double counting = 62133.62693106 -60513.14471414
entropy T*S EENTRO = 0.00221718
eigenvalues EBANDS = -2624.22195460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47090530 eV
energy without entropy = -417.47312247 energy(sigma->0) = -417.47164435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5868
total energy-change (2. order) :-0.9938507E-04 (-0.3142633E-06)
number of electron 674.0000015 magnetization -0.0133176
augmentation part 200.1732872 magnetization -0.0162140
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.169395 electrons x Angstroem
Tr[quadrupol] -14401.202287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000839 eV
added-field ion interaction 16.209089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95197E-03 rms(broyden)= 0.95164E-03
rms(prec ) = 0.10373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
11.8568 4.8215 2.1798 2.1798 2.3425 2.3425 1.8026 1.8026 1.3435 1.2356
1.2356 0.7345 0.7345 0.9297 0.7193 0.6622 0.6622 0.6217 0.6217 0.0502
0.5102 0.4603 0.3918 0.3718 0.3718 0.3361 0.1747 0.1642 0.1674 0.1662
0.3003 0.2974 0.2867 0.2783 0.2683 0.2297 0.2365 0.2393 0.2502 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.86042998
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.72998868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33796191
PAW double counting = 62133.97836384 -60513.49599978
entropy T*S EENTRO = 0.00220142
eigenvalues EBANDS = -2624.28830246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47100468 eV
energy without entropy = -417.47320610 energy(sigma->0) = -417.47173849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6709
total energy-change (2. order) :-0.1830289E-03 (-0.7109027E-06)
number of electron 674.0000015 magnetization 0.0133387
augmentation part 200.1735862 magnetization 0.0161117
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.169682 electrons x Angstroem
Tr[quadrupol] -14401.176856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 15.730241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81506E-03 rms(broyden)= 0.81467E-03
rms(prec ) = 0.88940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
11.7368 6.3123 3.1494 2.4019 1.7803 1.7803 1.8431 1.8431 1.8429 1.3657
1.1198 0.7404 0.7404 0.8493 0.8196 0.6500 0.6500 0.6678 0.0502 0.5692
0.5692 0.4615 0.3928 0.3928 0.3740 0.3740 0.1747 0.1643 0.1669 0.1663
0.3288 0.2157 0.3035 0.2998 0.2849 0.2760 0.2683 0.2356 0.2495 0.2400
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38157871
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.70331221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33750928
PAW double counting = 62133.72793046 -60513.24567032
entropy T*S EENTRO = 0.00221679
eigenvalues EBANDS = -2623.83576950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47118771 eV
energy without entropy = -417.47340450 energy(sigma->0) = -417.47192664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6357
total energy-change (2. order) :-0.2173668E-04 (-0.3968874E-06)
number of electron 674.0000015 magnetization 0.0093687
augmentation part 200.1732239 magnetization 0.0063276
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.169868 electrons x Angstroem
Tr[quadrupol] -14401.147251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000844 eV
added-field ion interaction 15.240714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64827E-03 rms(broyden)= 0.64782E-03
rms(prec ) = 0.66595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
11.7602 6.4781 3.3151 2.4254 1.8075 1.8075 2.0433 2.0433 1.7427 1.3647
1.1155 0.7340 0.7340 0.9087 0.7838 0.7838 0.0500 0.6375 0.6375 0.6005
0.6005 0.4853 0.4853 0.1748 0.1644 0.1669 0.1663 0.3895 0.3667 0.3667
0.3646 0.2119 0.3084 0.3084 0.3021 0.2883 0.2756 0.2681 0.2356 0.2495
0.2402 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.89205046
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.79483784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33888111
PAW double counting = 62133.92430149 -60513.44215656
entropy T*S EENTRO = 0.00220889
eigenvalues EBANDS = -2623.25598609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47120945 eV
energy without entropy = -417.47341834 energy(sigma->0) = -417.47194574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.5632842E-04 (-0.8905907E-07)
number of electron 674.0000015 magnetization 0.0030527
augmentation part 200.1732575 magnetization 0.0008986
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.169638 electrons x Angstroem
Tr[quadrupol] -14401.147471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 15.220012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51156E-03 rms(broyden)= 0.51101E-03
rms(prec ) = 0.56346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
11.7925 6.4726 3.4675 2.5072 1.8719 1.8719 2.0602 2.0602 1.7205 1.3662
1.1253 1.1253 0.7449 0.7449 0.8423 0.8423 0.0469 0.6487 0.6487 0.6505
0.6233 0.5039 0.5039 0.4331 0.1746 0.1644 0.1669 0.1664 0.3862 0.3508
0.3508 0.3470 0.2104 0.3122 0.3053 0.3015 0.2858 0.2754 0.2684 0.2495
0.2353 0.2387 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.87135028
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.84236650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33910141
PAW double counting = 62133.84428495 -60513.36243531
entropy T*S EENTRO = 0.00220900
eigenvalues EBANDS = -2623.18773870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47126577 eV
energy without entropy = -417.47347478 energy(sigma->0) = -417.47200211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.5034415E-04 (-0.1020591E-06)
number of electron 674.0000015 magnetization 0.0028956
augmentation part 200.1733309 magnetization 0.0021931
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.169624 electrons x Angstroem
Tr[quadrupol] -14401.122073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 14.712643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24649E-03 rms(broyden)= 0.24534E-03
rms(prec ) = 0.28223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
11.7865 6.7283 3.5881 2.4545 1.9691 1.9691 1.9450 1.9450 1.8191 1.4530
1.2227 1.2227 0.7433 0.7433 0.8605 0.8605 0.7256 0.0479 0.6527 0.6527
0.6088 0.5042 0.5042 0.4893 0.1746 0.1643 0.1668 0.1665 0.3964 0.3875
0.2126 0.3546 0.3309 0.3309 0.3094 0.3094 0.3024 0.2907 0.2755 0.2684
0.2352 0.2495 0.2394 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.36398194
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.86774296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33909213
PAW double counting = 62133.76511976 -60513.28374089
entropy T*S EENTRO = 0.00220816
eigenvalues EBANDS = -2622.65456335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47131612 eV
energy without entropy = -417.47352428 energy(sigma->0) = -417.47205217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1679153E-04 (-0.5212498E-07)
number of electron 674.0000015 magnetization 0.0022577
augmentation part 200.1733702 magnetization 0.0015974
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.170641 electrons x Angstroem
Tr[quadrupol] -14400.788663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction 8.182218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72537E-03 rms(broyden)= 0.72494E-03
rms(prec ) = 0.10353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
11.8760 8.5448 3.2356 2.5216 1.9217 1.8337 1.5944 1.2957 1.1372 1.1372
0.9737 0.9737 0.8883 0.8883 0.9177 0.6729 0.0312 0.6331 0.5780 0.5317
0.5317 0.4494 0.4494 0.3868 0.3727 0.3567 0.1737 0.1647 0.1661 0.3229
0.3035 0.2995 0.2995 0.2746 0.2746 0.2220 0.2324 0.2324 0.2447 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83354656
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.89457611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33918952
PAW double counting = 62133.74089791 -60513.25975972
entropy T*S EENTRO = 0.00221179
eigenvalues EBANDS = -2616.09717194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47133291 eV
energy without entropy = -417.47354470 energy(sigma->0) = -417.47207017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2662
total energy-change (2. order) :-0.4468748E-06 (-0.1764422E-07)
number of electron 674.0000015 magnetization 0.0022577
augmentation part 200.1733702 magnetization 0.0015974
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.169837 electrons x Angstroem
Tr[quadrupol] -14400.941736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000844 eV
added-field ion interaction 11.184069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83540575
Ewald energy TEWEN = 349854.91369577
-Hartree energ DENC = -399695.90371707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33922593
PAW double counting = 62133.72984659 -60513.24884114
entropy T*S EENTRO = 0.00220808
eigenvalues EBANDS = -2619.08979058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47133336 eV
energy without entropy = -417.47354144 energy(sigma->0) = -417.47206938
--------------------------------------------------------------------------------------------------------
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 -73.9905 2 -73.9892 3 -73.9916 4 -73.9864 5 -73.9850
6 -73.9690 7 -73.9868 8 -73.9847 9 -73.9703 10 -73.9852
11 -73.9870 12 -73.9864 13 -73.9697 14 -73.9844 15 -73.9846
16 -73.9682 17 -74.4982 18 -74.4910 19 -74.4998 20 -74.4844
21 -74.4965 22 -74.4853 23 -74.4923 24 -74.4630 25 -74.4971
26 -74.5002 27 -74.4856 28 -74.4693 29 -74.5118 30 -74.5061
31 -74.4650 32 -74.5070 33 -74.4712 34 -74.4627 35 -74.4840
36 -74.4734 37 -74.4704 38 -74.4762 39 -74.4766 40 -74.4703
41 -74.4709 42 -74.4803 43 -74.4772 44 -74.4760 45 -74.4740
46 -74.4799 47 -74.4760 48 -74.4677 49 -74.0150 50 -73.9456
51 -74.2842 52 -73.9533 53 -73.9479 54 -73.9685 55 -73.9428
56 -73.9836 57 -73.9472 58 -73.9485 59 -73.9641 60 -73.9778
61 -73.9777 62 -73.9614 63 -73.9849 64 -73.9771 65 -41.4113
66 -41.1778 67 -40.0054 68 -40.7820 69 -78.0375 70 -77.2956
71 -75.8280 72 -76.1047 73 -94.2599
E-fermi : -0.3063 XC(G=0): -5.1709 alpha+bet : -5.3672
Fermi energy: -0.3063320165
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1164 1.00000
2 -22.5025 1.00000
3 -21.6344 1.00000
4 -20.4816 1.00000
5 -10.3271 1.00000
6 -10.0668 1.00000
7 -9.9294 1.00000
8 -9.6611 1.00000
9 -8.5742 1.00000
10 -8.0994 1.00000
11 -8.0937 1.00000
12 -8.0933 1.00000
13 -8.0904 1.00000
14 -8.0834 1.00000
15 -8.0830 1.00000
16 -7.6966 1.00000
17 -7.4439 1.00000
18 -7.3989 1.00000
19 -7.1841 1.00000
20 -7.1594 1.00000
21 -7.1552 1.00000
22 -7.0927 1.00000
23 -7.0167 1.00000
24 -7.0132 1.00000
25 -7.0124 1.00000
26 -7.0045 1.00000
27 -7.0020 1.00000
28 -7.0005 1.00000
29 -6.9991 1.00000
30 -6.9974 1.00000
31 -6.8276 1.00000
32 -6.5548 1.00000
33 -6.5511 1.00000
34 -6.5442 1.00000
35 -6.2650 1.00000
36 -6.2542 1.00000
37 -6.2535 1.00000
38 -6.2497 1.00000
39 -6.2482 1.00000
40 -6.2472 1.00000
41 -6.2459 1.00000
42 -6.2421 1.00000
43 -6.2417 1.00000
44 -6.2407 1.00000
45 -6.2397 1.00000
46 -6.2382 1.00000
47 -6.2359 1.00000
48 -6.2355 1.00000
49 -6.2322 1.00000
50 -6.1885 1.00000
51 -6.1517 1.00000
52 -6.1500 1.00000
53 -6.1439 1.00000
54 -6.1099 1.00000
55 -6.1008 1.00000
56 -6.0912 1.00000
57 -6.0860 1.00000
58 -6.0831 1.00000
59 -6.0811 1.00000
60 -6.0702 1.00000
61 -5.9400 1.00000
62 -5.8924 1.00000
63 -5.8888 1.00000
64 -5.8872 1.00000
65 -5.8821 1.00000
66 -5.8745 1.00000
67 -5.8058 1.00000
68 -5.7689 1.00000
69 -5.7651 1.00000
70 -5.7622 1.00000
71 -5.7599 1.00000
72 -5.7585 1.00000
73 -5.7160 1.00000
74 -5.4225 1.00000
75 -5.4143 1.00000
76 -5.4119 1.00000
77 -5.4106 1.00000
78 -5.4091 1.00000
79 -5.4068 1.00000
80 -5.3488 1.00000
81 -5.3261 1.00000
82 -5.3212 1.00000
83 -5.2668 1.00000
84 -5.2584 1.00000
85 -5.2551 1.00000
86 -5.2547 1.00000
87 -5.2538 1.00000
88 -5.2352 1.00000
89 -5.2199 1.00000
90 -5.2187 1.00000
91 -5.2152 1.00000
92 -5.2121 1.00000
93 -5.2072 1.00000
94 -5.2044 1.00000
95 -4.9460 1.00000
96 -4.8232 1.00000
97 -4.8109 1.00000
98 -4.8080 1.00000
99 -4.8036 1.00000
100 -4.7986 1.00000
101 -4.7759 1.00000
102 -4.7559 1.00000
103 -4.7547 1.00000
104 -4.7493 1.00000
105 -4.7476 1.00000
106 -4.7445 1.00000
107 -4.7435 1.00000
108 -4.7413 1.00000
109 -4.7374 1.00000
110 -4.7370 1.00000
111 -4.7337 1.00000
112 -4.7281 1.00000
113 -4.6905 1.00000
114 -4.6103 1.00000
115 -4.6050 1.00000
116 -4.6015 1.00000
117 -4.5984 1.00000
118 -4.5972 1.00000
119 -4.5343 1.00000
120 -4.3557 1.00000
121 -4.3284 1.00000
122 -4.3200 1.00000
123 -4.3166 1.00000
124 -4.3110 1.00000
125 -4.3084 1.00000
126 -4.3047 1.00000
127 -4.3020 1.00000
128 -4.2990 1.00000
129 -4.2465 1.00000
130 -4.2188 1.00000
131 -4.2133 1.00000
132 -4.1995 1.00000
133 -4.1678 1.00000
134 -4.1614 1.00000
135 -4.1515 1.00000
136 -4.1497 1.00000
137 -4.1458 1.00000
138 -4.1446 1.00000
139 -4.1170 1.00000
140 -4.0114 1.00000
141 -4.0032 1.00000
142 -3.9986 1.00000
143 -3.9957 1.00000
144 -3.9929 1.00000
145 -3.9874 1.00000
146 -3.9838 1.00000
147 -3.9809 1.00000
148 -3.9649 1.00000
149 -3.8757 1.00000
150 -3.8738 1.00000
151 -3.7781 1.00000
152 -3.7741 1.00000
153 -3.7701 1.00000
154 -3.7681 1.00000
155 -3.7637 1.00000
156 -3.7473 1.00000
157 -3.6921 1.00000
158 -3.6848 1.00000
159 -3.6813 1.00000
160 -3.5394 1.00000
161 -3.5238 1.00000
162 -3.5229 1.00000
163 -3.5204 1.00000
164 -3.5182 1.00000
165 -3.5096 1.00000
166 -3.4473 1.00000
167 -3.4350 1.00000
168 -3.4261 1.00000
169 -3.4240 1.00000
170 -3.4142 1.00000
171 -3.4092 1.00000
172 -3.4044 1.00000
173 -3.4026 1.00000
174 -3.3592 1.00000
175 -3.3556 1.00000
176 -3.3444 1.00000
177 -3.3358 1.00000
178 -3.3314 1.00000
179 -3.3291 1.00000
180 -3.3276 1.00000
181 -3.3256 1.00000
182 -3.3237 1.00000
183 -3.3224 1.00000
184 -3.3201 1.00000
185 -3.3190 1.00000
186 -3.3163 1.00000
187 -3.3127 1.00000
188 -3.3120 1.00000
189 -3.3062 1.00000
190 -3.3048 1.00000
191 -3.3023 1.00000
192 -3.3006 1.00000
193 -3.2887 1.00000
194 -3.2341 1.00000
195 -3.1889 1.00000
196 -3.1878 1.00000
197 -3.1800 1.00000
198 -3.1764 1.00000
199 -3.1745 1.00000
200 -3.1691 1.00000
201 -3.1282 1.00000
202 -3.1271 1.00000
203 -3.1173 1.00000
204 -3.1098 1.00000
205 -3.1050 1.00000
206 -3.0800 1.00000
207 -3.0702 1.00000
208 -3.0305 1.00000
209 -3.0277 1.00000
210 -3.0233 1.00000
211 -3.0035 1.00000
212 -3.0017 1.00000
213 -2.9980 1.00000
214 -2.9823 1.00000
215 -2.9605 1.00000
216 -2.9103 1.00000
217 -2.7374 1.00000
218 -2.6253 1.00000
219 -2.6204 1.00000
220 -2.6181 1.00000
221 -2.6174 1.00000
222 -2.6143 1.00000
223 -2.6084 1.00000
224 -2.5451 1.00000
225 -2.5435 1.00000
226 -2.5406 1.00000
227 -2.5385 1.00000
228 -2.5379 1.00000
229 -2.5344 1.00000
230 -2.5106 1.00000
231 -2.5069 1.00000
232 -2.5020 1.00000
233 -2.4367 1.00000
234 -2.4272 1.00000
235 -2.4023 1.00000
236 -2.3576 1.00000
237 -2.3530 1.00000
238 -2.3465 1.00000
239 -2.3452 1.00000
240 -2.3430 1.00000
241 -2.3322 1.00000
242 -2.2667 1.00000
243 -2.2502 1.00000
244 -2.2460 1.00000
245 -2.2420 1.00000
246 -2.2392 1.00000
247 -2.1467 1.00000
248 -1.9805 1.00000
249 -1.9733 1.00000
250 -1.9700 1.00000
251 -1.9509 1.00000
252 -1.9501 1.00000
253 -1.9483 1.00000
254 -1.9055 1.00000
255 -1.8915 1.00000
256 -1.8858 1.00000
257 -1.8754 1.00000
258 -1.8623 1.00000
259 -1.8585 1.00000
260 -1.8571 1.00000
261 -1.8557 1.00000
262 -1.8283 1.00000
263 -1.8256 1.00000
264 -1.8246 1.00000
265 -1.8220 1.00000
266 -1.8202 1.00000
267 -1.8161 1.00000
268 -1.7870 1.00000
269 -1.6763 1.00000
270 -1.6687 1.00000
271 -1.6673 1.00000
272 -1.6531 1.00000
273 -1.6374 1.00000
274 -1.6354 1.00000
275 -1.5960 1.00000
276 -1.5863 1.00000
277 -1.5804 1.00000
278 -1.5767 1.00000
279 -1.5615 1.00000
280 -1.5439 1.00000
281 -1.5326 1.00000
282 -1.5269 1.00000
283 -1.5225 1.00000
284 -1.5185 1.00000
285 -1.5171 1.00000
286 -1.5102 1.00000
287 -1.5010 1.00000
288 -1.3863 1.00000
289 -1.3858 1.00000
290 -1.3725 1.00000
291 -1.3700 1.00000
292 -1.3659 1.00000
293 -1.3643 1.00000
294 -1.3416 1.00000
295 -1.2709 1.00000
296 -1.2668 1.00000
297 -1.2547 1.00000
298 -1.0782 1.00000
299 -1.0728 1.00000
300 -1.0482 1.00000
301 -0.8777 1.00000
302 -0.8691 1.00000
303 -0.8479 1.00000
304 -0.8424 1.00000
305 -0.8397 1.00000
306 -0.8364 1.00000
307 -0.7924 1.00000
308 -0.7899 1.00000
309 -0.7613 1.00000
310 -0.6532 1.00000
311 -0.6470 1.00000
312 -0.6432 1.00000
313 -0.6375 1.00000
314 -0.6349 1.00000
315 -0.5697 1.00000
316 -0.5402 1.00000
317 -0.5307 1.00000
318 -0.4691 1.00002
319 -0.4453 1.00031
320 -0.4431 1.00038
321 -0.4356 1.00078
322 -0.3385 0.93892
323 -0.3285 0.83699
324 -0.2844 0.16522
325 -0.2813 0.12997
326 -0.2672 0.01469
327 -0.2657 0.00683
328 -0.2643 0.00033
329 -0.2621 -0.00847
330 -0.2618 -0.00973
331 -0.2585 -0.02000
332 -0.2557 -0.02633
333 -0.2553 -0.02709
334 -0.2536 -0.02986
335 -0.2347 -0.03056
336 -0.2174 -0.01523
337 -0.2145 -0.01309
338 -0.2119 -0.01128
339 -0.0647 -0.00000
340 -0.0603 -0.00000
341 -0.0482 -0.00000
342 -0.0407 -0.00000
343 -0.0381 -0.00000
344 -0.0345 -0.00000
345 -0.0312 -0.00000
346 -0.0308 -0.00000
347 -0.0136 -0.00000
348 -0.0121 -0.00000
349 -0.0079 -0.00000
350 -0.0043 -0.00000
351 -0.0019 -0.00000
352 0.0008 -0.00000
353 0.1334 -0.00000
354 0.2581 -0.00000
355 0.2612 -0.00000
356 0.2673 -0.00000
357 0.2866 -0.00000
358 0.2878 -0.00000
359 0.2962 -0.00000
360 0.3962 -0.00000
361 0.6318 -0.00000
362 0.6360 -0.00000
363 0.6883 -0.00000
364 1.7466 0.00000
365 1.7481 0.00000
366 1.7499 0.00000
367 1.7521 0.00000
368 1.7534 0.00000
369 1.7539 0.00000
370 1.9389 0.00000
371 2.0310 0.00000
372 2.0578 0.00000
373 2.0681 0.00000
374 2.0822 0.00000
375 2.0861 0.00000
376 2.0934 0.00000
377 2.1002 0.00000
378 2.1854 0.00000
379 2.2627 0.00000
380 2.2683 0.00000
381 2.2750 0.00000
382 2.2848 0.00000
383 2.2912 0.00000
384 2.3055 0.00000
385 2.3487 0.00000
386 2.4196 0.00000
387 2.4290 0.00000
388 2.4624 0.00000
389 2.7634 0.00000
390 2.7698 0.00000
391 2.7760 0.00000
392 3.3713 0.00000
393 3.3951 0.00000
394 3.3995 0.00000
395 3.4071 0.00000
396 3.4226 0.00000
397 3.5073 0.00000
398 4.1015 0.00000
399 4.1973 0.00000
400 4.2769 0.00000
401 4.3762 0.00000
402 4.4008 0.00000
403 4.4689 0.00000
404 4.6773 0.00000
405 5.1393 0.00000
406 5.1935 0.00000
407 5.2199 0.00000
408 5.2351 0.00000
409 5.2641 0.00000
410 5.2774 0.00000
411 5.2909 0.00000
412 5.3602 0.00000
413 5.4729 0.00000
414 5.5978 0.00000
415 5.6461 0.00000
416 5.6993 0.00000
417 5.7577 0.00000
418 5.7880 0.00000
419 5.8097 0.00000
420 5.9332 0.00000
421 5.9558 0.00000
422 6.0190 0.00000
423 6.0911 0.00000
424 6.2168 0.00000
425 6.2650 0.00000
426 6.3029 0.00000
427 6.3322 0.00000
428 6.3692 0.00000
429 6.3989 0.00000
430 6.5406 0.00000
431 6.6925 0.00000
432 6.7856 0.00000
433 6.7977 0.00000
434 6.8436 0.00000
435 6.8676 0.00000
436 6.9432 0.00000
437 7.0170 0.00000
438 7.0647 0.00000
439 7.0776 0.00000
440 7.0829 0.00000
441 7.1490 0.00000
442 7.2348 0.00000
443 7.2552 0.00000
444 7.3329 0.00000
445 7.3514 0.00000
446 7.4072 0.00000
447 7.4562 0.00000
448 7.4877 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1163 1.00000
2 -22.5023 1.00000
3 -21.6342 1.00000
4 -20.4815 1.00000
5 -10.3267 1.00000
6 -10.0667 1.00000
7 -9.6879 1.00000
8 -9.6592 1.00000
9 -9.0064 1.00000
10 -8.3989 1.00000
11 -8.3953 1.00000
12 -8.3346 1.00000
13 -7.7409 1.00000
14 -7.6504 1.00000
15 -7.5069 1.00000
16 -7.5042 1.00000
17 -7.3761 1.00000
18 -7.2066 1.00000
19 -7.1939 1.00000
20 -7.1722 1.00000
21 -7.1650 1.00000
22 -7.1629 1.00000
23 -7.0080 1.00000
24 -6.9884 1.00000
25 -6.9357 1.00000
26 -6.9031 1.00000
27 -6.8298 1.00000
28 -6.8259 1.00000
29 -6.7863 1.00000
30 -6.7649 1.00000
31 -6.7573 1.00000
32 -6.6633 1.00000
33 -6.6519 1.00000
34 -6.6198 1.00000
35 -6.5484 1.00000
36 -6.5435 1.00000
37 -6.5305 1.00000
38 -6.4402 1.00000
39 -6.4280 1.00000
40 -6.4242 1.00000
41 -6.4047 1.00000
42 -6.3997 1.00000
43 -6.3015 1.00000
44 -6.2943 1.00000
45 -6.2780 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66413
E6 (eV) : -19.9001
E8 (eV) : -17.7641
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385452.55219384688.99083************ -204.48243 335.69730 153.92144
Hartree395603.06616395007.55040************ -77.20140 223.16514 185.67337
E(xc) -2991.44948 -2992.19249 -3010.90904 -0.50835 0.41199 -0.19513
Local ************************799023.50599 253.69666 -551.13464 -350.15248
n-local 310.97975 310.33866 248.19155 -0.59105 0.77382 -0.95339
augment 3336.16233 3337.44073 3449.34637 1.35025 -0.89228 0.63491
Kinetic 9856.95834 9863.76744 10170.76126 27.49619 -7.61708 11.81686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63426 -39.57035 -26.56750 -0.00036 -0.01925 -0.03426
-------------------------------------------------------------------------------------
Total -63.78936 -63.14123 6.84686 -0.24049 0.38500 0.71132
in kB -33.04652 -32.71075 3.54706 -0.12459 0.19945 0.36851
external pressure = -20.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.795E+00 0.127E+00 0.287E+04 -.795E+00 -.121E+00 -.287E+04 -.285E-02 -.302E-02 -.108E+01 -.638E-03 -.434E-03 -.911E-02
0.504E+00 -.244E+00 0.105E+04 -.509E+00 0.224E+00 -.105E+04 -.387E-03 -.315E-02 -.283E+00 0.137E-02 0.168E-02 -.278E-01
-.167E+01 -.524E+00 0.105E+04 0.169E+01 0.530E+00 -.105E+04 -.101E-01 -.367E-03 -.266E+00 0.258E-03 -.197E-02 -.278E-01
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.787E-02 -.151E-01 -.236E+00 -.562E-03 0.159E-02 -.270E-01
0.259E+01 0.794E-01 0.105E+04 -.259E+01 -.912E-01 -.105E+04 0.320E-01 -.219E-01 -.165E+00 0.749E-04 -.479E-03 -.281E-01
0.194E+00 0.200E+01 0.105E+04 -.225E+00 -.199E+01 -.105E+04 0.170E-01 -.236E-01 -.277E+00 0.480E-03 0.794E-03 -.271E-01
0.296E+01 0.218E+01 0.105E+04 -.297E+01 -.216E+01 -.105E+04 -.930E-02 0.885E-02 -.181E+00 -.851E-03 -.138E-02 -.274E-01
0.123E+00 -.232E+00 0.105E+04 -.106E+00 0.265E+00 -.105E+04 0.222E-04 -.338E-01 -.273E+00 -.210E-02 0.101E-02 -.264E-01
-.994E+00 -.229E-01 0.105E+04 0.107E+01 0.750E-01 -.105E+04 -.629E-02 -.175E-01 -.273E+00 -.117E-02 -.270E-02 -.272E-01
-.272E+01 -.863E+00 0.106E+04 0.271E+01 0.890E+00 -.106E+04 0.167E-01 -.174E-01 -.287E+00 0.423E-04 -.117E-02 -.273E-01
-.697E+00 -.321E+01 0.106E+04 0.703E+00 0.319E+01 -.106E+04 0.639E-02 0.134E-01 -.301E+00 -.136E-02 0.280E-02 -.267E-01
0.174E+01 -.731E+00 0.106E+04 -.177E+01 0.720E+00 -.106E+04 -.160E-01 -.155E-01 -.186E+00 -.375E-03 0.271E-03 -.275E-01
0.188E+01 -.714E+00 0.105E+04 -.188E+01 0.657E+00 -.105E+04 0.604E-02 -.690E-02 -.279E+00 0.554E-03 0.278E-02 -.275E-01
-.279E+01 0.195E+01 0.105E+04 0.278E+01 -.194E+01 -.105E+04 0.236E-01 -.331E-01 -.310E+00 0.974E-03 -.309E-02 -.270E-01
-.359E+00 0.147E+01 0.105E+04 0.352E+00 -.145E+01 -.105E+04 0.170E-01 -.128E-01 -.282E+00 0.210E-02 0.663E-03 -.271E-01
0.608E+00 0.258E+01 0.106E+04 -.674E+00 -.254E+01 -.106E+04 0.159E-01 -.149E-01 -.285E+00 0.104E-02 -.180E-02 -.273E-01
-.103E+00 -.116E+01 0.105E+04 0.117E+00 0.118E+01 -.105E+04 -.113E-01 -.506E-02 -.286E+00 -.486E-03 0.977E-03 -.264E-01
0.165E+01 0.121E+02 -.759E+03 -.188E+01 -.120E+02 0.759E+03 0.226E+00 -.117E+00 0.117E+00 0.312E-03 -.140E-02 -.275E-01
0.111E+02 -.120E+02 -.772E+03 -.111E+02 0.118E+02 0.772E+03 0.171E-02 0.179E+00 0.188E+00 0.295E-03 0.140E-02 -.275E-01
0.153E+02 0.785E+01 -.786E+03 -.150E+02 -.769E+01 0.786E+03 -.267E+00 -.162E+00 0.571E-01 -.103E-02 -.229E-02 -.278E-01
0.598E+01 -.488E+01 -.779E+03 -.596E+01 0.488E+01 0.779E+03 -.242E-01 -.212E-02 0.434E+00 0.343E-03 0.330E-04 -.270E-01
-.217E+01 0.137E+02 -.775E+03 0.222E+01 -.136E+02 0.775E+03 -.477E-01 -.296E-01 0.524E+00 0.151E-02 -.205E-03 -.274E-01
-.641E+00 -.788E-01 -.788E+03 0.658E+00 0.776E-01 0.787E+03 -.115E-01 0.564E-02 0.459E+00 -.193E-04 0.166E-02 -.270E-01
0.406E+01 0.111E+02 -.777E+03 -.405E+01 -.111E+02 0.777E+03 -.343E-02 -.302E-02 0.432E+00 -.117E-02 -.465E-03 -.277E-01
0.475E+01 -.477E+01 -.781E+03 -.470E+01 0.476E+01 0.780E+03 -.454E-01 0.843E-02 0.523E+00 0.154E-02 0.231E-02 -.276E-01
-.105E+02 -.698E+01 -.778E+03 0.105E+02 0.698E+01 0.778E+03 0.939E-02 -.193E-02 0.447E+00 -.394E-03 -.117E-03 -.266E-01
-.128E+02 0.835E+01 -.756E+03 0.128E+02 -.841E+01 0.755E+03 0.234E-02 0.658E-01 0.533E+00 0.985E-03 -.256E-02 -.272E-01
-.643E+01 -.120E+02 -.750E+03 0.641E+01 0.121E+02 0.750E+03 0.185E-01 -.110E-01 0.407E+00 -.248E-03 0.113E-02 -.271E-01
-.325E+01 0.366E+01 -.778E+03 0.328E+01 -.369E+01 0.777E+03 -.327E-01 0.315E-01 0.526E+00 -.265E-03 -.352E-02 -.275E-01
-.514E+01 -.801E+01 -.783E+03 0.514E+01 0.799E+01 0.783E+03 -.633E-02 0.216E-01 0.450E+00 -.139E-02 0.219E-02 -.274E-01
0.197E+01 0.152E+01 -.782E+03 -.200E+01 -.148E+01 0.782E+03 0.366E-01 -.350E-01 0.517E+00 -.157E-02 -.659E-03 -.283E-01
0.981E+00 -.129E+02 -.773E+03 -.105E+01 0.130E+02 0.773E+03 0.629E-01 -.142E-01 0.540E+00 -.122E-03 0.295E-02 -.282E-01
-.392E+01 0.405E+01 -.791E+03 0.391E+01 -.406E+01 0.790E+03 0.134E-01 0.873E-02 0.374E+00 0.122E-02 -.465E-03 -.279E-01
-.385E+02 0.205E+02 -.243E+04 0.390E+02 -.206E+02 0.243E+04 -.513E+00 0.601E-01 0.838E+00 0.915E-03 -.980E-03 -.787E-02
0.435E+01 0.779E+02 -.256E+04 -.415E+01 -.783E+02 0.256E+04 -.204E+00 0.355E+00 0.977E+00 0.790E-03 -.104E-02 -.776E-02
0.583E+02 0.191E+02 -.244E+04 -.584E+02 -.192E+02 0.244E+04 0.104E+00 0.110E+00 0.200E+01 -.144E-03 -.417E-03 -.664E-02
-.314E+02 0.522E+02 -.260E+04 0.314E+02 -.522E+02 0.260E+04 -.144E-02 0.188E-01 0.693E+00 0.121E-02 -.106E-02 -.809E-02
0.104E+02 -.817E+02 -.253E+04 -.102E+02 0.821E+02 0.253E+04 -.190E+00 -.404E+00 0.812E+00 -.859E-04 0.164E-02 -.794E-02
0.487E+01 -.212E+02 -.263E+04 -.489E+01 0.212E+02 0.263E+04 0.151E-01 0.111E-01 0.927E+00 0.172E-03 0.168E-02 -.839E-02
0.423E+02 -.474E+02 -.259E+04 -.424E+02 0.477E+02 0.259E+04 0.142E+00 -.249E+00 0.735E+00 0.138E-03 0.152E-02 -.713E-02
0.147E+01 0.117E+02 -.263E+04 -.146E+01 -.117E+02 0.263E+04 -.590E-02 0.234E-01 0.944E+00 0.975E-03 0.976E-03 -.731E-02
0.321E+02 0.407E+02 -.260E+04 -.323E+02 -.411E+02 0.260E+04 0.202E+00 0.374E+00 0.120E+01 -.126E-02 -.111E-02 -.828E-02
0.358E+02 0.669E+01 -.260E+04 -.362E+02 -.667E+01 0.260E+04 0.390E+00 -.181E-01 0.106E+01 -.861E-03 -.130E-02 -.727E-02
-.608E+01 0.164E+02 -.263E+04 0.607E+01 -.164E+02 0.263E+04 0.567E-02 -.394E-02 0.974E+00 -.756E-03 -.114E-02 -.872E-02
-.521E+02 0.990E+01 -.258E+04 0.521E+02 -.989E+01 0.258E+04 -.559E-01 -.890E-02 0.826E+00 0.859E-04 -.181E-02 -.735E-02
-.551E+01 0.274E+01 -.263E+04 0.550E+01 -.281E+01 0.263E+04 -.120E-02 0.680E-01 0.985E+00 -.227E-03 0.684E-03 -.786E-02
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.553E+02 0.257E+04 -.379E-03 0.308E-01 0.563E+00 -.220E-03 0.609E-03 -.748E-02
-.762E+00 -.311E+02 -.262E+04 0.792E+00 0.310E+02 0.262E+04 -.274E-01 0.291E-01 0.955E+00 -.921E-03 0.129E-02 -.879E-02
-.104E+02 -.205E+02 -.262E+04 0.104E+02 0.205E+02 0.262E+04 0.372E-01 -.284E-03 0.979E+00 0.170E-03 0.485E-03 -.681E-02
-.455E+02 0.912E+02 -.271E+03 0.493E+02 -.985E+02 0.269E+03 -.376E+01 0.716E+01 0.157E+01 0.597E-04 -.138E-03 0.960E-03
-.460E+02 -.651E+02 -.247E+03 0.499E+02 0.709E+02 0.242E+03 -.365E+01 -.559E+01 0.450E+01 0.436E-04 -.726E-05 0.933E-03
-.354E+02 0.670E+00 -.315E+03 0.421E+02 -.269E+00 0.316E+03 -.686E+01 -.401E+00 -.191E+01 0.154E-03 -.450E-04 0.104E-02
0.558E+02 -.771E+02 -.326E+03 -.597E+02 0.842E+02 0.328E+03 0.382E+01 -.715E+01 -.169E+01 -.177E-03 0.191E-03 0.107E-02
0.662E+01 0.296E+02 -.168E+04 -.361E+02 -.230E+02 0.170E+04 0.290E+02 -.674E+01 -.254E+02 0.323E-03 -.327E-03 0.592E-02
0.139E+03 0.638E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.557E+01 -.501E-03 -.533E-03 0.669E-02
-.324E+03 0.342E+02 -.144E+04 0.373E+03 -.374E+02 0.143E+04 -.486E+02 0.365E+01 0.720E+01 0.371E-03 -.333E-03 0.509E-02
0.138E+03 -.241E+03 -.143E+04 -.161E+03 0.282E+03 0.145E+04 0.229E+02 -.402E+02 -.202E+02 -.369E-03 0.298E-03 0.485E-02
0.943E+02 0.165E+03 -.145E+04 -.995E+02 -.174E+03 0.146E+04 0.549E+01 0.761E+01 -.204E+01 -.465E-04 -.262E-03 0.510E-02
-----------------------------------------------------------------------------------------------
-.147E+02 0.427E+01 0.341E+02 0.185E-12 0.227E-12 -.150E-10 0.147E+02 -.426E+01 -.330E+02 -.131E-03 -.117E-02 -.110E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08668 6.40126 29.04651 -0.006777 0.006467 -0.157615
9.70100 8.80130 29.04642 -0.001347 -0.003458 -0.160064
8.31534 6.40127 29.04655 0.004564 0.006787 -0.156229
6.92925 8.80156 29.04550 -0.002305 0.003892 -0.185766
12.47248 4.00056 29.04680 -0.007481 -0.002286 -0.148089
11.08627 1.60011 29.04552 -0.016469 -0.003455 -0.184289
9.70098 4.00059 29.04558 -0.001726 -0.002027 -0.183319
2.77145 1.60028 29.04668 -0.007636 0.001080 -0.151869
15.24441 8.80210 29.04574 -0.002563 0.017737 -0.178541
13.85847 6.40149 29.04676 -0.004499 0.011401 -0.148872
12.47279 8.80158 29.04567 0.000396 0.004479 -0.180479
5.54349 6.40144 29.04676 0.000670 0.010643 -0.149088
8.31570 1.60007 29.04555 0.013078 -0.004629 -0.183726
6.92961 4.00065 29.04672 0.007114 0.000109 -0.150494
5.54368 1.60010 29.04674 0.005193 -0.004028 -0.149722
4.15749 4.00073 29.04619 -0.003381 0.002045 -0.164585
12.47257 7.20036 2.26786 -0.003410 -0.020920 0.119212
11.08732 4.80095 2.26765 0.012577 0.004207 0.113385
9.70109 7.20084 2.26927 0.002754 -0.007920 0.157683
2.77307 4.79945 2.27147 0.036070 -0.034031 0.215744
11.08634 9.60130 2.26771 -0.013529 -0.006001 0.115025
4.15694 2.40169 2.27089 -0.015608 0.033520 0.200019
8.31572 9.60152 2.26734 0.015624 0.000128 0.104770
1.38839 2.40157 2.26958 0.068488 0.031767 0.164744
8.31536 4.80113 2.26732 0.005734 0.008764 0.104721
6.92971 7.20103 2.26753 0.011145 -0.003155 0.111123
5.54187 4.79976 2.27014 -0.039692 -0.026079 0.179913
4.15749 7.19887 2.26851 -0.001208 -0.060858 0.136821
9.70166 2.39953 2.26754 0.018104 -0.021097 0.110626
8.31561 0.00029 2.26755 0.011971 0.007266 0.110532
6.92741 2.40100 2.26831 -0.049640 0.017042 0.130903
11.08688 0.00041 2.26714 0.001895 0.010563 0.099333
5.53374 3.19809 4.53634 0.002524 0.002686 0.029005
4.15979 5.58854 4.54236 0.002655 0.000823 0.036355
2.78471 3.20183 4.55080 -0.001361 -0.000851 0.032455
12.47329 5.59671 4.52441 0.001008 -0.002556 0.041897
6.93541 0.79642 4.51767 -0.000120 0.004812 0.038157
11.09138 7.99616 4.52180 0.005456 0.005841 0.031923
4.15890 0.79101 4.52193 0.000588 0.005720 0.042566
13.86385 7.99713 4.51673 0.001775 0.000924 0.037852
9.70257 5.59298 4.52523 0.000185 -0.008088 0.031493
8.32171 3.18909 4.51139 -0.004324 -0.000968 0.037220
6.93386 5.60007 4.51810 -0.002428 -0.005488 0.039229
11.09180 3.19299 4.51754 -0.001895 -0.002216 0.041309
8.31555 7.99594 4.52320 -0.007128 0.004845 0.032425
1.38572 0.79732 4.51691 -0.001285 0.002413 0.036434
5.54187 7.99998 4.51445 -0.002541 -0.000383 0.038365
9.70361 0.79456 4.52798 0.001889 0.003680 0.029881
6.95711 3.98612 6.78131 -0.008755 0.007789 0.011883
5.55636 1.56535 6.81356 -0.006186 0.013175 0.004634
4.15944 3.98147 6.88278 0.002057 -0.002130 -0.097297
8.32285 1.58486 6.83369 0.000232 0.003179 -0.005674
5.55890 6.40840 6.81168 -0.006048 -0.018989 0.011263
15.24831 8.79120 6.82669 0.002682 0.006116 -0.013860
13.85120 6.40472 6.81990 0.005985 -0.009835 -0.003922
12.47859 8.78770 6.82389 -0.003099 0.000123 -0.014977
2.76618 1.56650 6.81626 0.007213 0.013484 0.003047
12.45469 3.99071 6.82014 0.013079 -0.001765 -0.004375
11.08901 1.58729 6.82643 -0.006228 -0.003322 -0.008256
9.70830 3.98800 6.82867 -0.005560 0.002831 -0.010201
9.70505 8.78236 6.82509 -0.004408 0.000903 -0.013843
8.32317 6.39082 6.83756 -0.005615 -0.006012 0.006315
6.93281 8.78811 6.82316 0.001156 -0.002021 -0.015936
11.08679 6.39075 6.82761 -0.001652 -0.000880 -0.014230
7.22457 3.38544 9.60559 0.129705 -0.105048 -0.066693
7.22286 4.89716 9.24221 0.185249 0.217307 -0.367600
5.17975 4.14123 9.38794 -0.197835 0.000974 -0.121297
3.78686 4.90896 9.32149 -0.042849 0.019500 0.036309
6.76537 4.22915 9.80088 -0.507565 -0.059010 -1.299300
4.21302 4.05279 9.11838 -0.087077 -0.025015 0.064137
8.48202 4.47441 11.73902 0.326101 0.446173 0.211947
6.44499 5.71534 12.49511 -0.176249 1.198732 -0.049550
7.04901 4.53285 11.95486 0.352563 -1.685410 1.639106
-----------------------------------------------------------------------------------
total drift: 0.001242 0.000797 -0.008994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1354596924 eV
energy without entropy= -455.1376677722 energy(sigma->0) = -455.13619572
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.204 7.796
5 0.376 0.216 7.203 7.796
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.203 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.203 7.796
15 0.376 0.216 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 7.841
20 0.366 0.275 7.198 7.839
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 7.841
26 0.367 0.276 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 0.274 7.197 7.837
34 0.365 0.272 7.197 7.834
35 0.366 0.273 7.194 7.833
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.761
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.796
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 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 1.151 0.616 0.352 2.119
66 1.147 0.631 0.349 2.127
67 1.134 0.715 0.333 2.182
68 1.168 0.623 0.349 2.141
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.626 0.000 0.781
73 0.524 0.696 0.119 1.338
--------------------------------------------------
tot 29.45 21.53 462.36 513.34
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6551.392
User time (sec): 5182.466
System time (sec): 1368.926
Elapsed time (sec): 6563.976
Maximum memory used (kb): 223552.
Average memory used (kb): N/A
Minor page faults: 151500
Major page faults: 0
Voluntary context switches: 4058