iterations/neb3_max1_image01_iter22_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 2024.10.15 02:29:27
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 3 2.77 6 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 1 2.77 6 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 12 2.77 10 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 18 2.77 17 2.77 21 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 5 2.78 10 2.78 35 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 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 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 3 2.78 14 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 43 2.77 27 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 0.155- 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 2.81 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 39 2.77 23 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 2.81
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 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.533 0.466 0.404-
72 0.283 0.596 0.430-
73 0.399 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)
0.666643310 0.666691610 0.999817160
0.416673040 0.916661150 0.999814790
0.416673580 0.666692130 0.999819000
0.166660370 0.916682970 0.999787340
0.916651250 0.416662710 0.999824480
0.916627380 0.166654660 0.999787120
0.666668960 0.416666000 0.999789380
0.166648830 0.166670630 0.999821050
0.916633190 0.916734990 0.999794030
0.916637870 0.666714000 0.999823820
0.666665470 0.916685680 0.999791970
0.166655790 0.666709380 0.999824690
0.666722780 0.166652560 0.999788300
0.416696030 0.416670630 0.999823320
0.416698670 0.166654930 0.999823240
0.166660510 0.416678190 0.999806380
0.750023930 0.749929440 0.078047480
0.750027330 0.500021860 0.078041370
0.500022320 0.749974340 0.078090390
0.000175400 0.499879700 0.078157830
0.499970180 0.999980510 0.078042730
0.249890090 0.250126820 0.078139810
0.250049390 0.000000440 0.078031660
0.000151200 0.250112060 0.078099520
0.500001310 0.500038680 0.078031590
0.250043570 0.749990930 0.078037670
0.249921570 0.499908770 0.078118160
0.000103100 0.749790540 0.078067900
0.750094540 0.249921140 0.078037430
0.750026880 0.000030740 0.078038080
0.499823590 0.250060110 0.078061680
0.999980770 0.000040740 0.078026040
0.332586070 0.333083210 0.156133470
0.084181310 0.582044180 0.156340110
0.084441920 0.333473040 0.156627900
0.833604100 0.582900550 0.155720470
0.584083090 0.082947400 0.155489530
0.584007990 0.832799620 0.155632850
0.333932440 0.082384860 0.155634630
0.834026290 0.832902330 0.155458200
0.583886350 0.582515600 0.155751170
0.584525510 0.332145410 0.155274310
0.333790820 0.583251250 0.155505020
0.834171970 0.332553430 0.155484510
0.333654970 0.832777030 0.155681380
0.083472760 0.083041550 0.155463540
0.083264990 0.833198990 0.155380290
0.833860560 0.082754290 0.155846510
0.419941220 0.415155130 0.233421550
0.419662220 0.163025160 0.234524160
0.167839740 0.414671600 0.236920590
0.668169310 0.165062120 0.235219000
0.167682500 0.667442350 0.234461290
0.917550020 0.915601730 0.234979900
0.915806720 0.667056280 0.234744560
0.667914210 0.915239430 0.234883280
0.167931360 0.163145180 0.234616290
0.915554730 0.415634890 0.234751550
0.917540290 0.165318740 0.234969570
0.667990170 0.415349560 0.235047200
0.418029260 0.914683390 0.234924550
0.417926300 0.665608250 0.235351120
0.167679070 0.915284000 0.234858820
0.667199360 0.665598170 0.235011480
0.475216300 0.352570180 0.330672720
0.396362270 0.509849630 0.318200020
0.251509680 0.431255450 0.323153780
0.085925530 0.511179480 0.320849750
0.390067740 0.440603570 0.337513520
0.169136660 0.422041070 0.313855810
0.532719190 0.465951220 0.403976490
0.283243660 0.595645790 0.430249430
0.399153330 0.471885230 0.411195680
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)
0.66664331 0.66669161 0.99981716
0.41667304 0.91666115 0.99981479
0.41667358 0.66669213 0.99981900
0.16666037 0.91668297 0.99978734
0.91665125 0.41666271 0.99982448
0.91662738 0.16665466 0.99978712
0.66666896 0.41666600 0.99978938
0.16664883 0.16667063 0.99982105
0.91663319 0.91673499 0.99979403
0.91663787 0.66671400 0.99982382
0.66666547 0.91668568 0.99979197
0.16665579 0.66670938 0.99982469
0.66672278 0.16665256 0.99978830
0.41669603 0.41667063 0.99982332
0.41669867 0.16665493 0.99982324
0.16666051 0.41667819 0.99980638
0.75002393 0.74992944 0.07804748
0.75002733 0.50002186 0.07804137
0.50002232 0.74997434 0.07809039
0.00017540 0.49987970 0.07815783
0.49997018 0.99998051 0.07804273
0.24989009 0.25012682 0.07813981
0.25004939 0.00000044 0.07803166
0.00015120 0.25011206 0.07809952
0.50000131 0.50003868 0.07803159
0.25004357 0.74999093 0.07803767
0.24992157 0.49990877 0.07811816
0.00010310 0.74979054 0.07806790
0.75009454 0.24992114 0.07803743
0.75002688 0.00003074 0.07803808
0.49982359 0.25006011 0.07806168
0.99998077 0.00004074 0.07802604
0.33258607 0.33308321 0.15613347
0.08418131 0.58204418 0.15634011
0.08444192 0.33347304 0.15662790
0.83360410 0.58290055 0.15572047
0.58408309 0.08294740 0.15548953
0.58400799 0.83279962 0.15563285
0.33393244 0.08238486 0.15563463
0.83402629 0.83290233 0.15545820
0.58388635 0.58251560 0.15575117
0.58452551 0.33214541 0.15527431
0.33379082 0.58325125 0.15550502
0.83417197 0.33255343 0.15548451
0.33365497 0.83277703 0.15568138
0.08347276 0.08304155 0.15546354
0.08326499 0.83319899 0.15538029
0.83386056 0.08275429 0.15584651
0.41994122 0.41515513 0.23342155
0.41966222 0.16302516 0.23452416
0.16783974 0.41467160 0.23692059
0.66816931 0.16506212 0.23521900
0.16768250 0.66744235 0.23446129
0.91755002 0.91560173 0.23497990
0.91580672 0.66705628 0.23474456
0.66791421 0.91523943 0.23488328
0.16793136 0.16314518 0.23461629
0.91555473 0.41563489 0.23475155
0.91754029 0.16531874 0.23496957
0.66799017 0.41534956 0.23504720
0.41802926 0.91468339 0.23492455
0.41792630 0.66560825 0.23535112
0.16767907 0.91528400 0.23485882
0.66719936 0.66559817 0.23501148
0.47521630 0.35257018 0.33067272
0.39636227 0.50984963 0.31820002
0.25150968 0.43125545 0.32315378
0.08592553 0.51117948 0.32084975
0.39006774 0.44060357 0.33751352
0.16913666 0.42204107 0.31385581
0.53271919 0.46595122 0.40397649
0.28324366 0.59564579 0.43024943
0.39915333 0.47188523 0.41119568
position of ions in cartesian coordinates (Angst):
11.08677932 6.40126419 29.04709806
9.70107758 8.80135599 29.04702920
8.31539280 6.40126919 29.04715151
6.92933307 8.80156550 29.04623171
12.47256964 4.00060245 29.04731072
11.08639787 1.60014089 29.04622532
9.70105923 4.00063404 29.04629098
2.77154922 1.60029423 29.04721107
15.24449509 8.80206497 29.04642608
13.85856812 6.40147917 29.04729155
12.47285463 8.80159152 29.04636623
5.54356619 6.40143481 29.04731682
8.31571892 1.60012073 29.04625960
6.92966002 4.00067849 29.04727702
5.54373976 1.60014348 29.04727470
4.15758312 4.00075108 29.04678487
12.47263666 7.20047530 2.26746739
11.08732418 4.80097841 2.26728988
9.70114271 7.20090641 2.26871403
2.77300277 4.79961346 2.27067332
11.08646135 9.60134992 2.26732939
4.15707196 2.40160193 2.27014980
2.77227502 0.00000422 2.26700778
1.38816004 2.40146021 2.26897928
8.31540394 4.80113991 2.26700575
6.92974528 7.20106570 2.26718238
5.54207473 4.79989258 2.26952081
4.15756943 7.19914165 2.26806064
9.70164850 2.39962709 2.26717541
8.31564342 0.00029515 2.26719430
6.92768988 2.40096141 2.26787993
11.08691264 0.00039117 2.26684450
5.53377862 3.19811078 4.53605359
4.15984258 5.58851876 4.54205698
2.78479025 3.20185375 4.55041797
12.47336535 5.59674123 4.52405494
6.93548558 0.79642253 4.51734558
11.09142124 7.99615641 4.52150937
4.15897192 0.79102129 4.52156108
13.86391850 7.99714258 4.51643536
9.70263568 5.59304512 4.52494685
8.32180735 3.18910646 4.51109292
6.93392958 5.60010849 4.51779560
11.09187453 3.19302408 4.51719973
8.31565711 7.99593951 4.52291928
1.38579082 0.79732652 4.51659050
5.54194756 7.99999097 4.51417189
9.70367291 0.79456838 4.52771671
6.95723802 3.98612736 6.78145857
5.55647489 1.56529211 6.81349205
4.15953369 3.98148473 6.88311412
8.32293993 1.58485006 6.83367883
5.55901240 6.40847245 6.81166553
15.24837773 8.79118393 6.82673240
13.85125066 6.40476559 6.81989520
12.47868207 8.78770530 6.82392535
2.76622534 1.56644449 6.81616865
12.45471497 3.99073380 6.82009828
11.08911361 1.58731401 6.82643229
9.70840973 3.98799419 6.82868762
9.70515024 8.78236646 6.82512435
8.32327315 6.39086227 6.83751723
6.93287217 8.78813324 6.82321473
11.08688276 6.39076549 6.82764987
7.22313076 3.38521565 9.60683944
7.22075478 4.89534011 9.24447744
5.17910570 4.14071518 9.38839611
3.78634565 4.90810872 9.32145849
6.76710589 4.23047150 9.80558116
4.21476481 4.05224297 9.11826767
8.48918168 4.47384790 11.73649062
6.44222679 5.71911512 12.49978284
7.04124523 4.53082352 11.94622549
--------------------------------------------------------------------------------------------------------
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) : 0.4221024E+04 (-0.2538568E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.140544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211170
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400353.25037637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24674860
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00078332
eigenvalues EBANDS = 2458.38959768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.02361172 eV
energy without entropy = 4221.02282840 energy(sigma->0) = 4221.02335062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4325536E+04 (-0.3928594E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.140544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211170
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400353.25037637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24674860
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00091310
eigenvalues EBANDS = -1867.14425222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.51193460 eV
energy without entropy = -104.51102150 energy(sigma->0) = -104.51163024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218287E+03 (-0.3012919E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.140544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211170
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400353.25037637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24674860
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00937871
eigenvalues EBANDS = -2188.98327908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34066964 eV
energy without entropy = -426.35004835 energy(sigma->0) = -426.34379588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8532506E+01 (-0.8377371E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.140544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211170
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400353.25037637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24674860
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01601548
eigenvalues EBANDS = -2197.52242210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87317590 eV
energy without entropy = -434.88919138 energy(sigma->0) = -434.87851439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2866462E+00 (-0.2859668E+00)
number of electron 674.0000014 magnetization 69.8844883
augmentation part 188.3702743 magnetization 53.6001537
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14403.140544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10083E+02 rms(broyden)= 0.10083E+02
rms(prec ) = 0.10156E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211170
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400353.25037637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24674860
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01599284
eigenvalues EBANDS = -2197.80904564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15982208 eV
energy without entropy = -435.17581492 energy(sigma->0) = -435.16515303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4596778E+02 (-0.1070450E+02)
number of electron 674.0000016 magnetization 67.2174231
augmentation part 199.6791231 magnetization 51.0118800
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.909077 electrons x Angstroem
Tr[quadrupol] -14388.565034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024177 eV
added-field ion interaction 11.043552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73935E+01 rms(broyden)= 0.73928E+01
rms(prec ) = 0.79688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67155507
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399501.20400639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.47465847
PAW double counting = 52170.04302580 -50462.24809241
entropy T*S EENTRO = 0.00561933
eigenvalues EBANDS = -2930.06762471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19204177 eV
energy without entropy = -389.19766111 energy(sigma->0) = -389.19391488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.4519115E+03 (-0.4853646E+02)
number of electron 674.0000014 magnetization 65.7315538
augmentation part 181.1540092 magnetization 44.5781054
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -7.058651 electrons x Angstroem
Tr[quadrupol] -14413.195832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.457628 eV
added-field ion interaction -85.749112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15238E+02 rms(broyden)= 0.15238E+02
rms(prec ) = 0.20586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
1.0261 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.44544030
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400411.29270466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79152171
PAW double counting = 55947.72171889 -54271.12780034
entropy T*S EENTRO = 0.00917595
eigenvalues EBANDS = -2333.78368691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.10351196 eV
energy without entropy = -841.11268792 energy(sigma->0) = -841.10657061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) : 0.3453150E+03 (-0.1131074E+02)
number of electron 674.0000015 magnetization 62.7496484
augmentation part 195.1180731 magnetization 51.0813959
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.443604 electrons x Angstroem
Tr[quadrupol] -14408.639910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060968 eV
added-field ion interaction 30.458540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91120E+01 rms(broyden)= 0.91117E+01
rms(prec ) = 0.10262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
1.3863 0.3335 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.04975232
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400195.18682902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31226443
PAW double counting = 57893.45729274 -56241.20379263
entropy T*S EENTRO = -0.00032948
eigenvalues EBANDS = -2297.34964983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.78846838 eV
energy without entropy = -495.78813891 energy(sigma->0) = -495.78835856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.7996793E+02 (-0.7138918E+01)
number of electron 674.0000015 magnetization 59.8541955
augmentation part 200.3242100 magnetization 50.1478603
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.741428 electrons x Angstroem
Tr[quadrupol] -14387.009717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016082 eV
added-field ion interaction -22.279773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57909E+01 rms(broyden)= 0.57907E+01
rms(prec ) = 0.77568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
1.7459 0.6640 0.3555 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.35632496
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399516.19246699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97047554
PAW double counting = 60826.26261622 -59205.80861578
entropy T*S EENTRO = -0.02996128
eigenvalues EBANDS = -2817.51173260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82053685 eV
energy without entropy = -415.79057557 energy(sigma->0) = -415.81054976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.3629762E+02 (-0.3856040E+01)
number of electron 674.0000015 magnetization 57.9354577
augmentation part 200.0756768 magnetization 42.7047334
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.195345 electrons x Angstroem
Tr[quadrupol] -14412.256195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.140997 eV
added-field ion interaction -65.969740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36246E+01 rms(broyden)= 0.36243E+01
rms(prec ) = 0.49353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.9073 0.5863 0.5863 0.3415 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.54144356
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400133.63576796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.41331983
PAW double counting = 61531.80466895 -59905.96844732
entropy T*S EENTRO = -0.00156759
eigenvalues EBANDS = -2129.80938566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52291312 eV
energy without entropy = -379.52134553 energy(sigma->0) = -379.52239059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3449922E+01 (-0.1956292E+01)
number of electron 674.0000016 magnetization 56.5107740
augmentation part 200.4939055 magnetization 40.2879195
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.384958 electrons x Angstroem
Tr[quadrupol] -14418.110811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004335 eV
added-field ion interaction -13.865069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41005E+01 rms(broyden)= 0.40998E+01
rms(prec ) = 0.52516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
2.1386 0.6082 0.4488 0.4488 0.1247 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.78277590
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400229.95706506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.44425872
PAW double counting = 62166.23007925 -60544.09944387
entropy T*S EENTRO = -0.01186401
eigenvalues EBANDS = -2084.49439935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97283534 eV
energy without entropy = -382.96097133 energy(sigma->0) = -382.96888067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.9553397E+01 (-0.5742859E+00)
number of electron 674.0000016 magnetization 55.4970808
augmentation part 200.6358180 magnetization 39.9285423
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.048501 electrons x Angstroem
Tr[quadrupol] -14412.276370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -2.036294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25585E+01 rms(broyden)= 0.25584E+01
rms(prec ) = 0.31587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0457 0.5615 0.5615 0.5100 0.5100 0.1246 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61581773
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -400110.57798523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56871573
PAW double counting = 62770.28728128 -61155.09989243
entropy T*S EENTRO = -0.01010849
eigenvalues EBANDS = -2197.33609012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41943844 eV
energy without entropy = -373.40932996 energy(sigma->0) = -373.41606895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.8848571E+00 (-0.2992285E+00)
number of electron 674.0000016 magnetization 54.5961739
augmentation part 200.9816074 magnetization 38.2565667
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.264414 electrons x Angstroem
Tr[quadrupol] -14406.234264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002045 eV
added-field ion interaction 13.467954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18395E+01 rms(broyden)= 0.18395E+01
rms(prec ) = 0.22727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
2.0676 0.6744 0.6744 0.1246 0.4081 0.4081 0.4268 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.11808862
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399962.46473853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69587713
PAW double counting = 62466.04742501 -60848.41958487
entropy T*S EENTRO = -0.00261471
eigenvalues EBANDS = -2361.64185706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.53458133 eV
energy without entropy = -372.53196661 energy(sigma->0) = -372.53370976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.1985075E+01 (-0.1496151E+00)
number of electron 674.0000016 magnetization 52.4952235
augmentation part 200.9941125 magnetization 37.0723150
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.348092 electrons x Angstroem
Tr[quadrupol] -14402.266118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003545 eV
added-field ion interaction 16.691545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12779E+01 rms(broyden)= 0.12778E+01
rms(prec ) = 0.13516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
2.1346 0.9077 0.9077 0.5683 0.4297 0.4297 0.1246 0.2791 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.34017995
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399880.40625884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.71169717
PAW double counting = 62489.93296826 -60872.58657203
entropy T*S EENTRO = -0.01361592
eigenvalues EBANDS = -2445.63087826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.51965658 eV
energy without entropy = -374.50604066 energy(sigma->0) = -374.51511794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.7439033E+01 (-0.1701679E+00)
number of electron 674.0000015 magnetization 50.2713783
augmentation part 201.0227424 magnetization 35.2537696
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.465120 electrons x Angstroem
Tr[quadrupol] -14396.914896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006329 eV
added-field ion interaction 19.527729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17969E+01 rms(broyden)= 0.17968E+01
rms(prec ) = 0.22186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
2.0138 0.9675 0.9675 0.5985 0.5985 0.4088 0.4088 0.1246 0.2489 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.17358058
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399787.96360351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.30125715
PAW double counting = 62660.60037386 -61044.59898289
entropy T*S EENTRO = -0.01340919
eigenvalues EBANDS = -2542.59072909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95869001 eV
energy without entropy = -381.94528082 energy(sigma->0) = -381.95422028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.2559975E+01 (-0.1654652E+00)
number of electron 674.0000015 magnetization 47.9503481
augmentation part 200.5661438 magnetization 32.5478456
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.486377 electrons x Angstroem
Tr[quadrupol] -14397.916213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006921 eV
added-field ion interaction 13.164377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13054E+01 rms(broyden)= 0.13053E+01
rms(prec ) = 0.16018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
1.7304 1.7304 0.8874 0.7135 0.7135 0.4034 0.4034 0.1246 0.3552 0.2820
0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.80963636
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399842.85060814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.82155018
PAW double counting = 62587.05542334 -60968.17123145
entropy T*S EENTRO = -0.01752467
eigenvalues EBANDS = -2485.29873407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.51866537 eV
energy without entropy = -384.50114070 energy(sigma->0) = -384.51282382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.4579264E+01 (-0.1768082E+00)
number of electron 674.0000015 magnetization 45.7058968
augmentation part 200.1817286 magnetization 30.7603801
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.433653 electrons x Angstroem
Tr[quadrupol] -14399.535660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005502 eV
added-field ion interaction 10.443474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90447E+00 rms(broyden)= 0.90443E+00
rms(prec ) = 0.99612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
1.9252 1.9252 0.9655 0.6740 0.6740 0.6798 0.3783 0.3783 0.1246 0.2694
0.2313 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.09015301
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399895.96675193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.43766105
PAW double counting = 62473.14366570 -60851.79971727
entropy T*S EENTRO = -0.00256855
eigenvalues EBANDS = -2433.13319413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09792905 eV
energy without entropy = -389.09536050 energy(sigma->0) = -389.09707287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.2613922E+01 (-0.6985566E-01)
number of electron 674.0000015 magnetization 43.8461041
augmentation part 200.1991917 magnetization 29.4764328
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.565216 electrons x Angstroem
Tr[quadrupol] -14398.706903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009346 eV
added-field ion interaction 15.298255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66140E+00 rms(broyden)= 0.66138E+00
rms(prec ) = 0.72226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.0306 2.0306 0.9656 0.6747 0.6747 0.7085 0.4125 0.4125 0.1246 0.3751
0.2587 0.2587 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.94108862
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399877.40180636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.49921912
PAW double counting = 62496.65058206 -60875.98076212
entropy T*S EENTRO = -0.00492214
eigenvalues EBANDS = -2456.54807323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.71185097 eV
energy without entropy = -391.70692883 energy(sigma->0) = -391.71021026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.2789318E+01 (-0.5485330E-01)
number of electron 674.0000015 magnetization 41.7947045
augmentation part 200.3328336 magnetization 28.1897755
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.703945 electrons x Angstroem
Tr[quadrupol] -14397.763656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014497 eV
added-field ion interaction 33.755278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66914E+00 rms(broyden)= 0.66913E+00
rms(prec ) = 0.74077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.1570 2.1570 0.7203 0.7203 0.8275 0.8275 0.5964 0.4050 0.4050 0.1246
0.2902 0.2717 0.2273 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.39296132
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399833.00541822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.36879095
PAW double counting = 62469.26089892 -60849.14118353
entropy T*S EENTRO = -0.00853998
eigenvalues EBANDS = -2519.50150180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.50116925 eV
energy without entropy = -394.49262927 energy(sigma->0) = -394.49832259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11171
total energy-change (2. order) :-0.2448565E+01 (-0.5757093E-01)
number of electron 674.0000015 magnetization 39.0356270
augmentation part 200.4482126 magnetization 26.3624062
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.819226 electrons x Angstroem
Tr[quadrupol] -14396.608775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019634 eV
added-field ion interaction 41.727435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62670E+00 rms(broyden)= 0.62669E+00
rms(prec ) = 0.67549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.2297 2.2297 1.0287 1.0287 0.7198 0.7198 0.5058 0.5058 0.3895 0.3895
0.1246 0.2648 0.2437 0.2130 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.35998156
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399794.72529545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.64566372
PAW double counting = 62385.60843268 -60765.29367132
entropy T*S EENTRO = -0.01625876
eigenvalues EBANDS = -2566.66140934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.94973383 eV
energy without entropy = -396.93347507 energy(sigma->0) = -396.94431424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.2765850E+01 (-0.7875780E-01)
number of electron 674.0000015 magnetization 35.9639907
augmentation part 200.4983833 magnetization 24.4459585
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.939636 electrons x Angstroem
Tr[quadrupol] -14395.667300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025830 eV
added-field ion interaction 50.664090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60509E+00 rms(broyden)= 0.60508E+00
rms(prec ) = 0.64179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.2808 2.2808 1.3199 1.3199 0.6847 0.6847 0.6377 0.6377 0.3910 0.3910
0.1246 0.3450 0.2575 0.2575 0.1927 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.29044032
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399762.67506410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.80768021
PAW double counting = 62296.78328691 -60676.09917615
entropy T*S EENTRO = -0.01687852
eigenvalues EBANDS = -2608.93869516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.71558340 eV
energy without entropy = -399.69870488 energy(sigma->0) = -399.70995723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.2756197E+01 (-0.7290872E-01)
number of electron 674.0000015 magnetization 30.7236801
augmentation part 200.4311896 magnetization 20.2189086
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.994455 electrons x Angstroem
Tr[quadrupol] -14394.724768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028932 eV
added-field ion interaction 47.685703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63620E+00 rms(broyden)= 0.63620E+00
rms(prec ) = 0.70096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
3.8124 2.2614 1.4824 1.4824 0.6960 0.6960 0.6653 0.6653 0.5403 0.3922
0.3922 0.1246 0.3038 0.2609 0.2489 0.1922 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.30895189
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399747.93186196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.82510016
PAW double counting = 62256.85541987 -60636.06456314
entropy T*S EENTRO = -0.01514272
eigenvalues EBANDS = -2621.58250736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.47178019 eV
energy without entropy = -402.45663747 energy(sigma->0) = -402.46673262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) :-0.4149057E+01 (-0.1694414E+00)
number of electron 674.0000015 magnetization 24.8034315
augmentation part 200.2479438 magnetization 16.5400672
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.965356 electrons x Angstroem
Tr[quadrupol] -14394.611556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027263 eV
added-field ion interaction 43.410078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72826E+00 rms(broyden)= 0.72825E+00
rms(prec ) = 0.81858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
5.3287 2.4045 1.5217 1.5217 0.7090 0.7090 0.6645 0.6645 0.6329 0.3881
0.3881 0.1246 0.3352 0.2576 0.2449 0.2449 0.1921 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.03499482
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399745.98105548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.80310034
PAW double counting = 62161.29950437 -60540.04911765
entropy T*S EENTRO = -0.02915540
eigenvalues EBANDS = -2620.83193147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.62083739 eV
energy without entropy = -406.59168199 energy(sigma->0) = -406.61111893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12988
total energy-change (2. order) :-0.3300430E+01 (-0.1634682E+00)
number of electron 674.0000015 magnetization 23.1188678
augmentation part 200.1133668 magnetization 17.5441929
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.870566 electrons x Angstroem
Tr[quadrupol] -14395.221551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022172 eV
added-field ion interaction 33.952701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66126E+00 rms(broyden)= 0.66124E+00
rms(prec ) = 0.70606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
5.4908 2.4262 1.5338 1.5338 0.7103 0.7103 0.6714 0.6714 0.6179 0.3878
0.3878 0.3359 0.1246 0.2591 0.2403 0.2403 0.1918 0.1972 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.58270882
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399755.30704003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22193630
PAW double counting = 62013.54625401 -60391.46354418
entropy T*S EENTRO = -0.02734624
eigenvalues EBANDS = -2603.60705954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92126779 eV
energy without entropy = -409.89392155 energy(sigma->0) = -409.91215237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.9523666E+00 (-0.1364478E-01)
number of electron 674.0000015 magnetization 23.5652943
augmentation part 200.0670757 magnetization 18.7792025
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.815674 electrons x Angstroem
Tr[quadrupol] -14395.580904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019464 eV
added-field ion interaction 29.378196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61586E+00 rms(broyden)= 0.61586E+00
rms(prec ) = 0.64835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
5.4498 2.4105 1.5202 1.5202 0.7099 0.7099 0.6659 0.6659 0.6371 0.2717
0.3875 0.3875 0.3470 0.1246 0.2588 0.2524 0.2524 0.1973 0.1911 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.01091216
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399761.86201702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41128449
PAW double counting = 61975.59004950 -60353.27658646
entropy T*S EENTRO = -0.02183721
eigenvalues EBANDS = -2592.85826293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87363439 eV
energy without entropy = -410.85179718 energy(sigma->0) = -410.86635532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) : 0.1471925E+00 (-0.1654148E-02)
number of electron 674.0000015 magnetization 24.1915741
augmentation part 200.0770752 magnetization 19.1824563
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.833156 electrons x Angstroem
Tr[quadrupol] -14395.308986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020307 eV
added-field ion interaction 27.522020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61554E+00 rms(broyden)= 0.61554E+00
rms(prec ) = 0.64810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
5.3817 2.4050 1.5083 1.5083 0.7931 0.7108 0.7108 0.6685 0.6685 0.6253
0.3858 0.3858 0.1246 0.3518 0.2712 0.2712 0.2603 0.2401 0.1924 0.2054
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.15389286
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399759.33481755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52714087
PAW double counting = 61982.22376952 -60359.94780614
entropy T*S EENTRO = -0.02421108
eigenvalues EBANDS = -2593.45723350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72644193 eV
energy without entropy = -410.70223085 energy(sigma->0) = -410.71837157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.2466734E+00 (-0.9075375E-03)
number of electron 674.0000015 magnetization 26.2126556
augmentation part 200.0900114 magnetization 20.8652387
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.859726 electrons x Angstroem
Tr[quadrupol] -14395.039904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021623 eV
added-field ion interaction 28.399721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60513E+00 rms(broyden)= 0.60513E+00
rms(prec ) = 0.63508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
5.1867 2.3764 2.0258 1.4967 1.4967 0.7136 0.7136 0.6927 0.6927 0.5624
0.4588 0.4588 0.3927 0.3927 0.1246 0.3309 0.2571 0.2571 0.2488 0.2008
0.1921 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.03027833
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399755.12800021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74500062
PAW double counting = 61986.31898058 -60364.04452621
entropy T*S EENTRO = -0.02755101
eigenvalues EBANDS = -2598.50677374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47976855 eV
energy without entropy = -410.45221754 energy(sigma->0) = -410.47058488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12118
total energy-change (2. order) : 0.5645954E+00 (-0.5467674E-02)
number of electron 674.0000015 magnetization 30.1565385
augmentation part 200.1136163 magnetization 23.6923331
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.945362 electrons x Angstroem
Tr[quadrupol] -14396.355796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026146 eV
added-field ion interaction 70.717053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60208E+00 rms(broyden)= 0.60208E+00
rms(prec ) = 0.63527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
5.1399 4.0208 2.3796 1.4775 1.4775 0.7180 0.7180 0.6906 0.6906 0.6373
0.6373 0.5828 0.3892 0.3892 0.1246 0.3411 0.2717 0.2717 0.2491 0.2429
0.2014 0.1921 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.34308776
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399744.61119771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29170951
PAW double counting = 62011.40528973 -60389.23402965
entropy T*S EENTRO = -0.03315800
eigenvalues EBANDS = -2651.20969787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91517316 eV
energy without entropy = -409.88201516 energy(sigma->0) = -409.90412049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14299
total energy-change (2. order) : 0.7360968E+00 (-0.1358677E-01)
number of electron 674.0000015 magnetization 35.3746782
augmentation part 200.1449573 magnetization 26.7300242
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.017515 electrons x Angstroem
Tr[quadrupol] -14394.123085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030289 eV
added-field ion interaction 54.863196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63178E+00 rms(broyden)= 0.63177E+00
rms(prec ) = 0.68110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
5.9409 5.2792 2.4288 1.4511 1.4511 0.7958 0.7958 0.7074 0.7074 0.6386
0.6386 0.6168 0.3882 0.3882 0.3874 0.1246 0.3153 0.2659 0.2496 0.2496
0.2022 0.1918 0.1902 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.48508709
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399728.68473448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26141069
PAW double counting = 62047.38918025 -60425.29290701
entropy T*S EENTRO = -0.02211785
eigenvalues EBANDS = -2651.44781812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17907635 eV
energy without entropy = -409.15695850 energy(sigma->0) = -409.17170373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15129
total energy-change (2. order) : 0.6035810E+00 (-0.2299361E-01)
number of electron 674.0000015 magnetization 31.6724631
augmentation part 200.1359906 magnetization 21.4354206
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.093736 electrons x Angstroem
Tr[quadrupol] -14392.187481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034997 eV
added-field ion interaction 45.919768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68699E+00 rms(broyden)= 0.68698E+00
rms(prec ) = 0.70353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
5.6685 3.3937 2.3524 1.4416 1.4416 0.7404 0.7103 0.7103 0.8175 0.8175
0.6564 0.6107 0.6107 0.3886 0.3886 0.3795 0.1246 0.3127 0.2632 0.2531
0.2481 0.2015 0.1919 0.1883 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.53695137
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399712.20301740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.40991510
PAW double counting = 62062.29471075 -60440.03343993
entropy T*S EENTRO = -0.00202846
eigenvalues EBANDS = -2659.71140986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57549536 eV
energy without entropy = -408.57346689 energy(sigma->0) = -408.57481920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.1654238E+01 (-0.6692625E-02)
number of electron 674.0000015 magnetization 20.4239628
augmentation part 200.1101677 magnetization 10.9946441
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.996381 electrons x Angstroem
Tr[quadrupol] -14393.142939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029044 eV
added-field ion interaction 35.886749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56329E+00 rms(broyden)= 0.56329E+00
rms(prec ) = 0.58431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
8.6665 2.2229 2.2229 2.2711 1.4448 1.4448 0.9685 0.9685 0.7066 0.7066
0.5882 0.5882 0.6383 0.6383 0.3892 0.3892 0.1246 0.3527 0.3045 0.2594
0.2594 0.2458 0.2013 0.1921 0.1740 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.50988493
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399731.69306021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.56623891
PAW double counting = 62041.94620515 -60419.63924050
entropy T*S EENTRO = -0.01034144
eigenvalues EBANDS = -2630.04224374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22973381 eV
energy without entropy = -410.21939237 energy(sigma->0) = -410.22628666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16602
total energy-change (2. order) :-0.2820342E+01 (-0.1031337E+00)
number of electron 674.0000015 magnetization 13.6133475
augmentation part 199.9936902 magnetization 9.0050141
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.656816 electrons x Angstroem
Tr[quadrupol] -14399.271485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012621 eV
added-field ion interaction 47.172900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60321E+00 rms(broyden)= 0.60317E+00
rms(prec ) = 0.62890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
10.8454 2.5063 2.5063 2.2256 1.4826 1.4826 1.0514 1.0514 0.7071 0.7071
0.6192 0.6192 0.5965 0.5965 0.3893 0.3893 0.1246 0.3456 0.3456 0.2938
0.2631 0.2525 0.2488 0.2013 0.1921 0.1740 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.81245962
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399801.85291348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84198314
PAW double counting = 61954.81028397 -60332.17845259
entropy T*S EENTRO = -0.02444715
eigenvalues EBANDS = -2571.59181219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05007561 eV
energy without entropy = -413.02562846 energy(sigma->0) = -413.04192656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15457
total energy-change (2. order) :-0.8915494E+00 (-0.2944685E-01)
number of electron 674.0000015 magnetization 6.4246094
augmentation part 199.9513802 magnetization 4.1662756
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.360214 electrons x Angstroem
Tr[quadrupol] -14401.071225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003796 eV
added-field ion interaction 12.973838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55407E+00 rms(broyden)= 0.55406E+00
rms(prec ) = 0.57477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
13.5298 2.4894 2.4894 2.1874 1.5343 1.5343 1.0895 1.0895 0.7076 0.7076
0.6521 0.6521 0.5451 0.5451 0.3888 0.3888 0.4290 0.3706 0.1246 0.3012
0.2644 0.2507 0.2507 0.2305 0.2012 0.1921 0.1741 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.62222273
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399840.63888927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91521426
PAW double counting = 61927.05670700 -60304.56117117
entropy T*S EENTRO = 0.00040191
eigenvalues EBANDS = -2498.46893350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94162497 eV
energy without entropy = -413.94202687 energy(sigma->0) = -413.94175894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15113
total energy-change (2. order) :-0.8075693E+00 (-0.2460227E-01)
number of electron 674.0000015 magnetization 2.1491356
augmentation part 199.9570039 magnetization 1.0145289
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.162463 electrons x Angstroem
Tr[quadrupol] -14404.206331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 10.698746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39097E+00 rms(broyden)= 0.39096E+00
rms(prec ) = 0.43059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
14.8128 2.3762 2.3762 2.1567 1.5913 1.5913 1.0881 1.0881 0.7081 0.7081
0.6695 0.6695 0.5432 0.5432 0.3880 0.3880 0.3905 0.3905 0.1246 0.3039
0.3039 0.2600 0.2600 0.2437 0.2013 0.1921 0.1840 0.1741 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.35015377
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399877.56337165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09638880
PAW double counting = 61896.79565055 -60274.47954356
entropy T*S EENTRO = 0.01080611
eigenvalues EBANDS = -2459.09210138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74919426 eV
energy without entropy = -414.76000038 energy(sigma->0) = -414.75279630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13212
total energy-change (2. order) :-0.1034385E+00 (-0.8224682E-02)
number of electron 674.0000015 magnetization 2.4908996
augmentation part 199.9716704 magnetization 2.2524064
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.018796 electrons x Angstroem
Tr[quadrupol] -14405.879976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.406052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38679E+00 rms(broyden)= 0.38678E+00
rms(prec ) = 0.43659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
14.6219 2.3887 2.3887 2.1232 1.5990 1.5990 1.0736 1.0736 0.7080 0.7080
0.6629 0.6629 0.5739 0.5739 0.4035 0.4035 0.3894 0.3894 0.3521 0.3521
0.1246 0.2994 0.2625 0.2508 0.2508 0.2013 0.1921 0.1852 0.1746 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05822166
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399901.10193793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96689265
PAW double counting = 61888.84298392 -60266.74717144
entropy T*S EENTRO = 0.00831175
eigenvalues EBANDS = -2426.01275645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85263275 eV
energy without entropy = -414.86094451 energy(sigma->0) = -414.85540334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.9115622E-01 (-0.6222778E-03)
number of electron 674.0000015 magnetization 4.2834634
augmentation part 199.9745063 magnetization 4.0361913
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.016811 electrons x Angstroem
Tr[quadrupol] -14405.943736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.357847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36108E+00 rms(broyden)= 0.36108E+00
rms(prec ) = 0.41700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
15.5641 2.5958 2.5958 1.8788 1.8788 1.6823 1.1495 1.1495 0.9086 0.9086
0.7078 0.7078 0.6102 0.6102 0.5589 0.5589 0.5077 0.3889 0.3889 0.3712
0.1246 0.3074 0.2896 0.2586 0.2586 0.2464 0.2013 0.1921 0.1842 0.1740
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01001861
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399899.98155628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84358852
PAW double counting = 61911.94484331 -60290.04753992
entropy T*S EENTRO = 0.00767994
eigenvalues EBANDS = -2426.85364624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94378897 eV
energy without entropy = -414.95146891 energy(sigma->0) = -414.94634895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14107
total energy-change (2. order) :-0.8109421E+00 (-0.6578332E-02)
number of electron 674.0000015 magnetization 2.4246076
augmentation part 200.0013605 magnetization 1.8599285
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.015505 electrons x Angstroem
Tr[quadrupol] -14405.618548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.298655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26478E+00 rms(broyden)= 0.26478E+00
rms(prec ) = 0.29812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
18.7684 2.3685 2.3685 2.2517 2.2517 1.4472 1.3014 1.3014 0.8460 0.8460
0.7073 0.7073 0.6531 0.6531 0.6006 0.5228 0.5228 0.3890 0.3890 0.3862
0.1246 0.3313 0.3075 0.2610 0.2610 0.2466 0.2534 0.2013 0.1921 0.1841
0.1740 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35351796
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399888.11823996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78660893
PAW double counting = 61990.70810896 -60369.57495177
entropy T*S EENTRO = 0.00362623
eigenvalues EBANDS = -2435.04622449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75473106 eV
energy without entropy = -415.75835729 energy(sigma->0) = -415.75593980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13010
total energy-change (2. order) :-0.2555210E+00 (-0.3803784E-02)
number of electron 674.0000015 magnetization 1.2969626
augmentation part 200.0385037 magnetization 1.0923507
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.151746 electrons x Angstroem
Tr[quadrupol] -14406.383124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction -7.276482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19851E+00 rms(broyden)= 0.19850E+00
rms(prec ) = 0.21468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
20.5914 2.2359 2.2359 2.3617 2.3617 1.4893 1.3461 1.3461 0.8023 0.8023
0.7079 0.7079 0.7404 0.7404 0.6085 0.5195 0.5195 0.3891 0.3891 0.4467
0.1246 0.3494 0.3224 0.2947 0.2594 0.2571 0.2472 0.2306 0.2013 0.1921
0.1841 0.1740 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37502461
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399889.94960399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32318239
PAW double counting = 61995.59153727 -60374.80896595
entropy T*S EENTRO = 0.00453964
eigenvalues EBANDS = -2426.67878911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01025205 eV
energy without entropy = -416.01479169 energy(sigma->0) = -416.01176526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.1119872E+00 (-0.1074590E-02)
number of electron 674.0000015 magnetization 1.1099810
augmentation part 200.0512146 magnetization 1.1163732
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.182046 electrons x Angstroem
Tr[quadrupol] -14406.894923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000970 eV
added-field ion interaction -5.470454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17689E+00 rms(broyden)= 0.17689E+00
rms(prec ) = 0.19220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
21.4360 2.4122 2.4122 2.1937 2.1937 1.5525 1.3759 1.3759 0.8889 0.8889
0.7093 0.7093 0.7298 0.7298 0.5242 0.5242 0.5700 0.5115 0.3891 0.3891
0.3609 0.3609 0.1246 0.3018 0.2628 0.2576 0.2576 0.2456 0.2013 0.1921
0.1739 0.1846 0.1830 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18075670
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399890.73008244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15163896
PAW double counting = 61984.77216435 -60363.99956682
entropy T*S EENTRO = 0.00470345
eigenvalues EBANDS = -2427.63467657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12223929 eV
energy without entropy = -416.12694275 energy(sigma->0) = -416.12380711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10402
total energy-change (2. order) :-0.9727838E-01 (-0.4803290E-03)
number of electron 674.0000015 magnetization 1.4259385
augmentation part 200.0551926 magnetization 1.4435678
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.167833 electrons x Angstroem
Tr[quadrupol] -14406.857482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000824 eV
added-field ion interaction -3.541098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15523E+00 rms(broyden)= 0.15523E+00
rms(prec ) = 0.17306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
21.7244 2.4334 2.4334 2.1788 2.1788 1.5905 1.4397 1.4397 0.9463 0.9463
0.7101 0.7101 0.7541 0.7541 0.5796 0.5796 0.5805 0.5266 0.5266 0.3889
0.3889 0.3677 0.1246 0.3178 0.3032 0.2590 0.2590 0.2470 0.2448 0.2013
0.1921 0.1841 0.1740 0.1687 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11025786
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399886.63288114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01175018
PAW double counting = 61983.86340618 -60363.09431756
entropy T*S EENTRO = 0.00458127
eigenvalues EBANDS = -2433.61513754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21951767 eV
energy without entropy = -416.22409895 energy(sigma->0) = -416.22104477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.1835005E+00 (-0.6842070E-03)
number of electron 674.0000015 magnetization 1.4861212
augmentation part 200.0686662 magnetization 1.4223297
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.116458 electrons x Angstroem
Tr[quadrupol] -14406.267521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -5.584342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14196E+00 rms(broyden)= 0.14196E+00
rms(prec ) = 0.16594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
22.0010 2.5062 2.5062 2.1626 2.1626 1.7131 1.4192 1.4192 1.0103 1.0103
0.7992 0.7992 0.7090 0.7090 0.6561 0.6561 0.6086 0.5317 0.5317 0.3890
0.3890 0.3767 0.1246 0.3450 0.3094 0.2938 0.2588 0.2588 0.2470 0.2429
0.2013 0.1921 0.1841 0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06744127
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399873.88098274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75362565
PAW double counting = 61989.57661946 -60368.87501808
entropy T*S EENTRO = 0.00372851
eigenvalues EBANDS = -2444.18125528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40301814 eV
energy without entropy = -416.40674665 energy(sigma->0) = -416.40426098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.1338129E+00 (-0.7438865E-03)
number of electron 674.0000015 magnetization 1.4810748
augmentation part 200.0925504 magnetization 1.3842702
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.080918 electrons x Angstroem
Tr[quadrupol] -14405.619731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -4.845844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10726E+00 rms(broyden)= 0.10726E+00
rms(prec ) = 0.12100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
22.1426 2.5924 2.5924 2.1612 2.1612 1.9709 1.4582 1.4582 1.0572 1.0572
0.8440 0.8440 0.7077 0.7077 0.6610 0.6610 0.6020 0.5310 0.5310 0.3890
0.3890 0.4209 0.1246 0.3600 0.3583 0.3067 0.2846 0.2587 0.2587 0.2469
0.2411 0.2013 0.1921 0.1841 0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80614480
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399855.17696669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51202443
PAW double counting = 61991.14940760 -60370.52249143
entropy T*S EENTRO = 0.00335180
eigenvalues EBANDS = -2463.44112461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53683103 eV
energy without entropy = -416.54018283 energy(sigma->0) = -416.53794830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.1770622E+00 (-0.6245665E-03)
number of electron 674.0000015 magnetization 1.5355961
augmentation part 200.1110166 magnetization 1.4138975
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.042501 electrons x Angstroem
Tr[quadrupol] -14404.868765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.671998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77366E-01 rms(broyden)= 0.77364E-01
rms(prec ) = 0.82395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
22.1836 2.6929 2.6929 2.1620 2.1620 2.2930 1.5357 1.5357 1.0888 1.0888
0.8857 0.8857 0.7081 0.7081 0.6527 0.6527 0.5479 0.5479 0.5457 0.5055
0.5055 0.3890 0.3890 0.3624 0.1246 0.3124 0.3046 0.2756 0.2588 0.2588
0.2466 0.2413 0.2013 0.1921 0.1841 0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98012946
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399834.11247102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24658468
PAW double counting = 61992.20448731 -60371.60632687
entropy T*S EENTRO = 0.00287916
eigenvalues EBANDS = -2486.56199902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71389323 eV
energy without entropy = -416.71677238 energy(sigma->0) = -416.71485295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.2060629E+00 (-0.9139183E-03)
number of electron 674.0000015 magnetization 1.4143779
augmentation part 200.1343536 magnetization 1.2478050
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.026904 electrons x Angstroem
Tr[quadrupol] -14403.761336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.611147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56206E-01 rms(broyden)= 0.56203E-01
rms(prec ) = 0.58756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
22.3178 2.8942 2.8942 2.1672 2.1672 2.1667 1.6213 1.6213 1.2226 1.2226
0.8781 0.8781 0.7086 0.7086 0.6806 0.6806 0.6541 0.6541 0.5430 0.5430
0.5587 0.3890 0.3890 0.1246 0.3635 0.3554 0.3120 0.2989 0.2609 0.2609
0.2577 0.2469 0.2403 0.2013 0.1921 0.1841 0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26330594
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399804.04997658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93807838
PAW double counting = 61997.49614949 -60376.93759582
entropy T*S EENTRO = 0.00270589
eigenvalues EBANDS = -2520.76544646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91995608 eV
energy without entropy = -416.92266197 energy(sigma->0) = -416.92085805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.9445455E-01 (-0.5460702E-03)
number of electron 674.0000015 magnetization 1.1033448
augmentation part 200.1525263 magnetization 0.9326637
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.094542 electrons x Angstroem
Tr[quadrupol] -14402.812945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 4.815494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49475E-01 rms(broyden)= 0.49472E-01
rms(prec ) = 0.52825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
22.4796 3.8414 2.9703 2.1761 2.1761 2.0660 2.0660 1.2791 1.2791 1.3053
0.8351 0.8351 0.7085 0.7085 0.7719 0.7719 0.6574 0.6574 0.5425 0.5425
0.5030 0.5030 0.3890 0.3890 0.1246 0.3618 0.3302 0.3067 0.2960 0.2593
0.2593 0.2548 0.2467 0.2399 0.2013 0.1921 0.1841 0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46741257
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399780.17589002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77559398
PAW double counting = 62003.42387221 -60382.90627902
entropy T*S EENTRO = 0.00257332
eigenvalues EBANDS = -2547.73451676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01441063 eV
energy without entropy = -417.01698396 energy(sigma->0) = -417.01526841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) :-0.5288073E-01 (-0.5607044E-03)
number of electron 674.0000015 magnetization 0.8226779
augmentation part 200.1704146 magnetization 0.6867102
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.161586 electrons x Angstroem
Tr[quadrupol] -14401.806600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 7.266197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44142E-01 rms(broyden)= 0.44140E-01
rms(prec ) = 0.53148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
22.6250 5.2406 2.8701 2.1820 2.1820 2.3020 2.3020 1.3395 1.3395 1.0532
1.0532 0.8386 0.8386 0.7084 0.7084 0.7056 0.6527 0.6527 0.6274 0.6274
0.5470 0.5470 0.3890 0.3890 0.1246 0.3813 0.3597 0.3158 0.3027 0.2851
0.2587 0.2587 0.2494 0.2463 0.2399 0.2013 0.1921 0.1841 0.1740 0.1686
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.91761321
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399756.67245426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66333291
PAW double counting = 62010.95014594 -60390.49996751
entropy T*S EENTRO = 0.00261210
eigenvalues EBANDS = -2573.56139684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06729137 eV
energy without entropy = -417.06990346 energy(sigma->0) = -417.06816207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12572
total energy-change (2. order) :-0.4328906E-01 (-0.1118969E-02)
number of electron 674.0000015 magnetization 0.4817945
augmentation part 200.1933055 magnetization 0.3624996
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.252401 electrons x Angstroem
Tr[quadrupol] -14400.128997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction 9.090728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35079E-01 rms(broyden)= 0.35076E-01
rms(prec ) = 0.38571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
22.9499 6.5364 2.7169 2.4945 2.4945 2.1843 2.1843 1.3925 1.3925 1.1465
1.1465 0.8501 0.8501 0.7085 0.7085 0.7200 0.6575 0.6575 0.6640 0.6640
0.5416 0.5416 0.4956 0.3890 0.3890 0.1246 0.3568 0.3568 0.3099 0.3021
0.2778 0.2588 0.2588 0.2463 0.2463 0.2397 0.2013 0.1921 0.1841 0.1740
0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.74104483
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399721.17872075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54172070
PAW double counting = 62022.24748980 -60401.89196276
entropy T*S EENTRO = 0.00230134
eigenvalues EBANDS = -2610.70527667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11058043 eV
energy without entropy = -417.11288177 energy(sigma->0) = -417.11134754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11947
total energy-change (2. order) :-0.4710715E-01 (-0.7241335E-03)
number of electron 674.0000015 magnetization 0.1116306
augmentation part 200.1997216 magnetization 0.0364558
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.290321 electrons x Angstroem
Tr[quadrupol] -14399.633802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002466 eV
added-field ion interaction 21.717214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37468E-01 rms(broyden)= 0.37466E-01
rms(prec ) = 0.41273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
23.2933 7.1543 2.6341 2.6341 2.4976 2.1841 2.1841 1.4034 1.4034 1.2611
1.2611 0.8489 0.8489 0.7085 0.7085 0.8069 0.6822 0.6822 0.6403 0.6403
0.5346 0.5346 0.5749 0.3890 0.3890 0.1246 0.3802 0.3702 0.3252 0.3081
0.3023 0.2734 0.2588 0.2588 0.2467 0.2451 0.2397 0.2013 0.1921 0.1841
0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.36692855
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399699.02684440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46439941
PAW double counting = 62024.59705964 -60404.24493709
entropy T*S EENTRO = 0.00210671
eigenvalues EBANDS = -2645.44922348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15768758 eV
energy without entropy = -417.15979429 energy(sigma->0) = -417.15838982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.4297601E-01 (-0.2838895E-03)
number of electron 674.0000015 magnetization -0.1156297
augmentation part 200.1940356 magnetization -0.1164808
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.298645 electrons x Angstroem
Tr[quadrupol] -14399.056969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002609 eV
added-field ion interaction 15.211538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25161E-01 rms(broyden)= 0.25161E-01
rms(prec ) = 0.27193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
23.4349 7.8656 2.7244 2.7244 2.1830 2.1830 1.9072 1.6477 1.6477 1.3597
1.3597 0.8496 0.8496 0.7085 0.7085 0.7917 0.7917 0.6437 0.6437 0.6700
0.6700 0.5436 0.5436 0.5840 0.3890 0.3890 0.1246 0.3637 0.3637 0.3257
0.3066 0.2959 0.2715 0.2588 0.2588 0.2466 0.2445 0.2397 0.2013 0.1921
0.1841 0.1740 0.1686 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.86110942
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399694.95686753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42779768
PAW double counting = 62022.70720898 -60402.32389010
entropy T*S EENTRO = 0.00214019
eigenvalues EBANDS = -2643.05098531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20066359 eV
energy without entropy = -417.20280379 energy(sigma->0) = -417.20137699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.6292030E-01 (-0.2453977E-03)
number of electron 674.0000015 magnetization -0.1504773
augmentation part 200.1864457 magnetization -0.0989930
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.288519 electrons x Angstroem
Tr[quadrupol] -14398.757958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002435 eV
added-field ion interaction 10.391623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23341E-01 rms(broyden)= 0.23340E-01
rms(prec ) = 0.25198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
23.3373 6.9640 2.0787 2.0787 2.6867 2.2354 1.9840 1.9840 1.0987 1.0987
0.8470 0.8470 0.6507 0.6507 0.7376 0.7376 0.5682 0.5682 0.5563 0.5563
0.5333 0.3843 0.3715 0.3579 0.1533 0.1658 0.1679 0.1829 0.1740 0.1960
0.2063 0.3228 0.2986 0.2986 0.2585 0.2585 0.2687 0.2461 0.2456 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04136818
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399694.39935911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37098348
PAW double counting = 62022.24431838 -60401.84883319
entropy T*S EENTRO = 0.00204250
eigenvalues EBANDS = -2638.80692722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26358389 eV
energy without entropy = -417.26562640 energy(sigma->0) = -417.26426473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2030176E-01 (-0.1678904E-03)
number of electron 674.0000015 magnetization 0.0151450
augmentation part 200.1742721 magnetization 0.0814617
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.259693 electrons x Angstroem
Tr[quadrupol] -14399.462393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001973 eV
added-field ion interaction 19.426130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17242E-01 rms(broyden)= 0.17240E-01
rms(prec ) = 0.18104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
23.0236 7.9419 2.1022 2.1022 2.7392 2.1816 2.1816 1.9985 1.1361 1.1361
0.8484 0.8484 0.8853 0.6647 0.6647 0.7705 0.5687 0.5687 0.5806 0.5806
0.5075 0.5075 0.3688 0.3688 0.3379 0.1550 0.1660 0.1676 0.1739 0.1829
0.1959 0.2061 0.3056 0.2976 0.2783 0.2617 0.2617 0.2621 0.2460 0.2460
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.07633772
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399701.80750032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38566194
PAW double counting = 62015.46006866 -60394.99134653
entropy T*S EENTRO = 0.00223181
eigenvalues EBANDS = -2640.54216202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28388565 eV
energy without entropy = -417.28611746 energy(sigma->0) = -417.28462959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.2964556E-01 (-0.1067190E-03)
number of electron 674.0000015 magnetization 0.0616488
augmentation part 200.1679504 magnetization 0.0898312
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.249460 electrons x Angstroem
Tr[quadrupol] -14399.609185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction 23.126466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11795E-01
rms(prec ) = 0.13884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
22.9512 8.8202 2.7772 2.0983 2.0983 2.3066 2.3066 1.6689 1.2279 1.0922
1.0922 0.8471 0.8471 0.6770 0.6770 0.7925 0.5720 0.5720 0.6242 0.6242
0.5142 0.5142 0.4173 0.3636 0.3636 0.1488 0.3216 0.1656 0.1687 0.1739
0.1829 0.1954 0.2043 0.3055 0.2941 0.2742 0.2640 0.2640 0.2396 0.2461
0.2456 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.77682588
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399702.11290046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36274171
PAW double counting = 62015.83162422 -60395.34801145
entropy T*S EENTRO = 0.00213876
eigenvalues EBANDS = -2643.95877296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31353121 eV
energy without entropy = -417.31566997 energy(sigma->0) = -417.31424413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.3435750E-01 (-0.7101514E-04)
number of electron 674.0000015 magnetization 0.0173341
augmentation part 200.1638088 magnetization 0.0267037
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.239278 electrons x Angstroem
Tr[quadrupol] -14399.685672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001675 eV
added-field ion interaction 24.324273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93861E-02 rms(broyden)= 0.93856E-02
rms(prec ) = 0.11969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
23.1369 9.7102 2.7873 2.1022 2.1022 2.3762 2.3762 1.5881 1.5881 1.0644
1.0368 1.0368 0.8474 0.8474 0.6650 0.6650 0.7264 0.5617 0.5617 0.6276
0.5408 0.5408 0.5067 0.3756 0.3756 0.1479 0.3501 0.3237 0.1656 0.1687
0.1739 0.1829 0.1954 0.2045 0.3002 0.2976 0.2710 0.2621 0.2621 0.2465
0.2465 0.2396 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.97477842
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399702.80331222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33152164
PAW double counting = 62015.36666395 -60394.87390597
entropy T*S EENTRO = 0.00212685
eigenvalues EBANDS = -2644.47858446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34788871 eV
energy without entropy = -417.35001556 energy(sigma->0) = -417.34859766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.4397230E-01 (-0.4575591E-04)
number of electron 674.0000015 magnetization -0.0495206
augmentation part 200.1659554 magnetization -0.0402839
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.235532 electrons x Angstroem
Tr[quadrupol] -14399.243472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001623 eV
added-field ion interaction 15.510573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62419E-02 rms(broyden)= 0.62414E-02
rms(prec ) = 0.72766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
23.2694 10.4109 2.7894 2.0974 2.0974 2.5114 2.5114 1.6867 1.6867 1.3422
1.0528 1.0528 0.8500 0.8500 0.6659 0.6659 0.7620 0.5643 0.5643 0.6172
0.6172 0.5208 0.5208 0.4844 0.3698 0.3698 0.3489 0.1545 0.1656 0.1682
0.1739 0.1827 0.1956 0.2053 0.3146 0.2987 0.2959 0.2612 0.2612 0.2463
0.2463 0.2393 0.2417 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.16113071
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399702.65303226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28313739
PAW double counting = 62013.12509066 -60392.63154481
entropy T*S EENTRO = 0.00218808
eigenvalues EBANDS = -2635.81165386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39186102 eV
energy without entropy = -417.39404910 energy(sigma->0) = -417.39259038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) :-0.3027904E-01 (-0.3085622E-04)
number of electron 674.0000015 magnetization -0.0118840
augmentation part 200.1679786 magnetization 0.0064851
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.224164 electrons x Angstroem
Tr[quadrupol] -14399.032431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction 10.748997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11763E-01 rms(broyden)= 0.11763E-01
rms(prec ) = 0.16163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
16.6876 8.3576 2.2500 2.2500 2.5394 2.2659 2.2659 1.7557 1.0498 1.0498
1.0185 0.7949 0.7949 0.7366 0.5909 0.5909 0.6487 0.6487 0.5747 0.5747
0.1148 0.4282 0.4228 0.3640 0.3640 0.1651 0.1678 0.1735 0.1840 0.2007
0.2124 0.3216 0.3142 0.2986 0.2986 0.2698 0.2518 0.2399 0.2446 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39970752
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399702.75285232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25042991
PAW double counting = 62011.43130149 -60390.94190870
entropy T*S EENTRO = 0.00226458
eigenvalues EBANDS = -2630.94390561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42214006 eV
energy without entropy = -417.42440463 energy(sigma->0) = -417.42289492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.7279361E-02 (-0.1287941E-04)
number of electron 674.0000015 magnetization -0.0222678
augmentation part 200.1678687 magnetization -0.0111459
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.215915 electrons x Angstroem
Tr[quadrupol] -14399.363050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001364 eV
added-field ion interaction 16.151376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11568E-01 rms(broyden)= 0.11567E-01
rms(prec ) = 0.16791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
16.9401 8.5288 2.2350 2.2350 2.5238 2.3732 2.3732 1.8641 1.2480 1.0584
0.7961 0.7961 0.9049 0.9049 0.5909 0.5909 0.6386 0.6386 0.5887 0.5887
0.5433 0.1123 0.4351 0.3983 0.3604 0.3604 0.1651 0.1678 0.1735 0.1840
0.2001 0.2078 0.3198 0.3059 0.2977 0.2977 0.2699 0.2520 0.2400 0.2448
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.80219221
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399704.23683315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24875835
PAW double counting = 62011.92493660 -60391.44303189
entropy T*S EENTRO = 0.00229209
eigenvalues EBANDS = -2634.86055671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42941942 eV
energy without entropy = -417.43171151 energy(sigma->0) = -417.43018345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8965
total energy-change (2. order) :-0.5960314E-02 (-0.7844524E-05)
number of electron 674.0000015 magnetization -0.0589835
augmentation part 200.1674570 magnetization -0.0482312
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.210580 electrons x Angstroem
Tr[quadrupol] -14399.183614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001297 eV
added-field ion interaction 11.354239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73621E-02 rms(broyden)= 0.73620E-02
rms(prec ) = 0.10714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
17.5440 8.6432 2.2342 2.2342 2.7037 2.7037 2.2070 2.2070 1.4762 1.0346
0.9748 0.9748 0.7946 0.7946 0.6688 0.6688 0.5894 0.5894 0.6497 0.5709
0.5709 0.4437 0.4437 0.1137 0.3669 0.3669 0.3451 0.1651 0.1681 0.1735
0.1839 0.2002 0.2075 0.3155 0.3027 0.2996 0.2768 0.2696 0.2520 0.2400
0.2450 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00512243
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399705.36695711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24586326
PAW double counting = 62011.88565201 -60391.40546593
entropy T*S EENTRO = 0.00223083
eigenvalues EBANDS = -2628.93464830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43537973 eV
energy without entropy = -417.43761056 energy(sigma->0) = -417.43612334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9002
total energy-change (2. order) :-0.2632433E-02 (-0.7100234E-05)
number of electron 674.0000015 magnetization -0.0361629
augmentation part 200.1674824 magnetization -0.0186861
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.202671 electrons x Angstroem
Tr[quadrupol] -14399.187106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001202 eV
added-field ion interaction 9.113683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32791E-02 rms(broyden)= 0.32784E-02
rms(prec ) = 0.34737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
17.4777 9.0710 2.2417 2.2417 2.9344 2.7939 2.2027 2.2027 1.5361 1.0318
1.0318 1.0411 0.7925 0.7925 0.6994 0.6745 0.6745 0.6001 0.6001 0.5972
0.5972 0.5203 0.0831 0.4435 0.3972 0.3636 0.3636 0.1651 0.1684 0.1735
0.1841 0.2002 0.2092 0.3238 0.3145 0.3008 0.2959 0.2721 0.2686 0.2520
0.2400 0.2417 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76466155
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399707.41895064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24681125
PAW double counting = 62011.96615790 -60391.49197351
entropy T*S EENTRO = 0.00228849
eigenvalues EBANDS = -2624.63983029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43801217 eV
energy without entropy = -417.44030066 energy(sigma->0) = -417.43877500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8118
total energy-change (2. order) :-0.1369241E-02 (-0.3851714E-05)
number of electron 674.0000015 magnetization -0.0018760
augmentation part 200.1672412 magnetization 0.0105698
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.198329 electrons x Angstroem
Tr[quadrupol] -14399.177828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001151 eV
added-field ion interaction 7.734970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31520E-02 rms(broyden)= 0.31517E-02
rms(prec ) = 0.36280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
17.8593 9.7318 3.0375 2.2162 2.2162 2.7442 2.2059 2.2059 1.5854 1.0478
1.0478 1.0671 0.8134 0.8134 0.7481 0.7481 0.7502 0.5948 0.5948 0.6116
0.6116 0.0593 0.5210 0.4400 0.4400 0.3749 0.3625 0.3625 0.1651 0.1683
0.1734 0.1842 0.2000 0.2090 0.3171 0.3148 0.2979 0.2979 0.2704 0.2663
0.2518 0.2401 0.2418 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38599922
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399708.58696902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24776311
PAW double counting = 62012.04265543 -60391.56974212
entropy T*S EENTRO = 0.00228084
eigenvalues EBANDS = -2622.09419195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43938141 eV
energy without entropy = -417.44166225 energy(sigma->0) = -417.44014169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7678
total energy-change (2. order) :-0.9140410E-03 (-0.3099912E-05)
number of electron 674.0000015 magnetization 0.0128079
augmentation part 200.1670234 magnetization 0.0167980
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.196220 electrons x Angstroem
Tr[quadrupol] -14399.165401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction 7.067280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19414E-02 rms(broyden)= 0.19412E-02
rms(prec ) = 0.22118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
14.2219 8.9231 2.9800 2.5570 1.8565 1.8565 2.1700 1.7816 1.2083 1.2083
1.2418 0.7825 0.7825 0.7540 0.6806 0.6806 0.5737 0.5737 0.5431 0.5431
0.5321 0.0612 0.3992 0.3713 0.3535 0.1651 0.1684 0.1734 0.1840 0.3277
0.3069 0.3001 0.2910 0.2743 0.2709 0.2348 0.2578 0.2412 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.71833359
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399709.08086113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24808590
PAW double counting = 62011.95024881 -60391.47522732
entropy T*S EENTRO = 0.00227000
eigenvalues EBANDS = -2620.93596838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44029545 eV
energy without entropy = -417.44256545 energy(sigma->0) = -417.44105212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) :-0.5457069E-03 (-0.1449925E-05)
number of electron 674.0000015 magnetization 0.0063880
augmentation part 200.1669883 magnetization 0.0056586
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.194685 electrons x Angstroem
Tr[quadrupol] -14399.148784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001109 eV
added-field ion interaction 6.431118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12766E-02 rms(broyden)= 0.12763E-02
rms(prec ) = 0.13859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
14.3968 9.0698 3.2299 2.5094 1.8817 1.8817 2.1153 1.8560 1.3439 1.2390
1.2390 0.7851 0.7851 0.7905 0.5631 0.5631 0.6745 0.6745 0.5598 0.5479
0.5479 0.0593 0.4586 0.3898 0.3682 0.3473 0.1651 0.1683 0.1734 0.1841
0.3247 0.3074 0.2981 0.2841 0.2678 0.2703 0.2345 0.2502 0.2410 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.08218904
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399709.41528751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24846505
PAW double counting = 62011.77164477 -60391.29442481
entropy T*S EENTRO = 0.00226774
eigenvalues EBANDS = -2619.96851852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44084115 eV
energy without entropy = -417.44310890 energy(sigma->0) = -417.44159707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6571
total energy-change (2. order) :-0.3947522E-03 (-0.7543209E-06)
number of electron 674.0000015 magnetization 0.0026680
augmentation part 200.1671619 magnetization 0.0028087
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.192986 electrons x Angstroem
Tr[quadrupol] -14399.166236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction 6.374984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95157E-03 rms(broyden)= 0.95122E-03
rms(prec ) = 0.11691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
14.5415 9.3338 3.2403 2.6576 1.9477 1.9477 2.1956 1.9071 1.6093 1.1797
1.1797 0.9836 0.7893 0.7893 0.7776 0.6746 0.6746 0.5599 0.5599 0.0590
0.5443 0.5443 0.5371 0.3968 0.3754 0.1651 0.1684 0.1734 0.1841 0.3518
0.3332 0.3205 0.3034 0.2975 0.2807 0.2707 0.2646 0.2335 0.2394 0.2430
0.2430 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02607472
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399709.76450038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24851298
PAW double counting = 62011.63787955 -60391.16051395
entropy T*S EENTRO = 0.00225945
eigenvalues EBANDS = -2619.56377136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44123591 eV
energy without entropy = -417.44349535 energy(sigma->0) = -417.44198906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6702
total energy-change (2. order) :-0.5019121E-03 (-0.8509597E-06)
number of electron 674.0000015 magnetization -0.0039541
augmentation part 200.1671309 magnetization -0.0042062
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.191708 electrons x Angstroem
Tr[quadrupol] -14399.440381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction 11.480663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84736E-03 rms(broyden)= 0.84699E-03
rms(prec ) = 0.10846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
14.9100 9.2749 3.6757 1.9328 1.9328 2.4297 2.2787 2.2787 1.6438 1.1726
1.1726 1.1358 0.7877 0.7877 0.7811 0.6719 0.6719 0.5724 0.5724 0.5874
0.5874 0.5336 0.0587 0.4284 0.3960 0.3690 0.3460 0.1651 0.1683 0.1734
0.1842 0.3221 0.3108 0.3014 0.2942 0.2809 0.2278 0.2702 0.2624 0.2452
0.2429 0.2429 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.13176762
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.04485033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24919506
PAW double counting = 62011.76623687 -60391.28877294
entropy T*S EENTRO = 0.00226949
eigenvalues EBANDS = -2624.39040666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44173782 eV
energy without entropy = -417.44400731 energy(sigma->0) = -417.44249431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4945
total energy-change (2. order) :-0.3064119E-03 (-0.4668697E-06)
number of electron 674.0000015 magnetization -0.0020676
augmentation part 200.1672211 magnetization -0.0007670
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.190259 electrons x Angstroem
Tr[quadrupol] -14399.568976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction 13.664475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69891E-03 rms(broyden)= 0.69849E-03
rms(prec ) = 0.90404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
14.9277 9.3551 3.7791 2.4468 2.4150 2.4150 1.9345 1.9345 1.7390 1.1774
1.1774 1.1789 0.7935 0.7935 0.7552 0.7396 0.6851 0.6851 0.5561 0.5561
0.5785 0.5785 0.0579 0.5198 0.3896 0.3816 0.3600 0.1650 0.1682 0.1734
0.1844 0.2042 0.3306 0.3217 0.3061 0.2994 0.2880 0.2747 0.2694 0.2545
0.2450 0.2417 0.2417 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.31559609
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.34610792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24932759
PAW double counting = 62011.79880694 -60391.32220062
entropy T*S EENTRO = 0.00225976
eigenvalues EBANDS = -2626.27254914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44204423 eV
energy without entropy = -417.44430399 energy(sigma->0) = -417.44279748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.1720339E-03 (-0.2514576E-06)
number of electron 674.0000015 magnetization 0.0006352
augmentation part 200.1672364 magnetization 0.0015601
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.189786 electrons x Angstroem
Tr[quadrupol] -14399.601474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction 14.196759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51583E-03 rms(broyden)= 0.51528E-03
rms(prec ) = 0.71237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
9.3960 5.2240 3.8548 2.3786 2.3786 1.5336 1.5336 1.6928 1.2876 1.2876
1.0399 1.0399 0.7818 0.7818 0.8974 0.7609 0.6438 0.6438 0.5669 0.5669
0.0416 0.4301 0.3918 0.3918 0.3615 0.1678 0.1651 0.1826 0.3257 0.3094
0.2132 0.2986 0.2872 0.2272 0.2783 0.2678 0.2540 0.2399 0.2399 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.84788543
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.44943356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24932456
PAW double counting = 62011.82294196 -60391.34639381
entropy T*S EENTRO = 0.00227087
eigenvalues EBANDS = -2626.70163481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44221626 eV
energy without entropy = -417.44448713 energy(sigma->0) = -417.44297322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3769
total energy-change (2. order) :-0.1044733E-03 (-0.1409530E-06)
number of electron 674.0000015 magnetization 0.0033146
augmentation part 200.1671985 magnetization 0.0035292
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.189532 electrons x Angstroem
Tr[quadrupol] -14399.605974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction 14.177751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19690E-03 rms(broyden)= 0.19542E-03
rms(prec ) = 0.23486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
9.3479 5.7651 3.8260 2.4349 2.4349 1.5324 1.5324 1.6910 1.3902 1.3902
1.0183 1.0183 1.0429 0.7688 0.7688 0.9341 0.7278 0.6008 0.6008 0.5793
0.5793 0.0411 0.4027 0.4027 0.3824 0.3622 0.1677 0.1651 0.1822 0.1965
0.3257 0.3094 0.2274 0.2374 0.2374 0.2527 0.2456 0.2850 0.2674 0.2717
0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.82888060
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.57432386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24962808
PAW double counting = 62011.87310209 -60391.39664837
entropy T*S EENTRO = 0.00226408
eigenvalues EBANDS = -2626.55804644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44232074 eV
energy without entropy = -417.44458482 energy(sigma->0) = -417.44307543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3835
total energy-change (2. order) :-0.7242634E-04 (-0.1273752E-06)
number of electron 674.0000015 magnetization -0.0008778
augmentation part 200.1671662 magnetization -0.0013975
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.189263 electrons x Angstroem
Tr[quadrupol] -14399.581674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 13.592994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19044E-03 rms(broyden)= 0.18896E-03
rms(prec ) = 0.20867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
9.6682 5.5680 4.0472 2.5812 2.5812 1.5163 1.5163 1.7001 1.7001 1.2648
1.1394 1.0479 1.0479 0.7783 0.7783 0.8875 0.7492 0.6457 0.6457 0.0416
0.5718 0.5718 0.4538 0.4005 0.4005 0.3727 0.3612 0.1678 0.1651 0.1819
0.1968 0.3250 0.3090 0.2272 0.2977 0.2852 0.2374 0.2374 0.2455 0.2526
0.2715 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.24412633
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.69948340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24984563
PAW double counting = 62011.85458664 -60391.37802702
entropy T*S EENTRO = 0.00226751
eigenvalues EBANDS = -2625.84853193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44239316 eV
energy without entropy = -417.44466067 energy(sigma->0) = -417.44314900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3385
total energy-change (2. order) :-0.7118079E-04 (-0.7202474E-07)
number of electron 674.0000015 magnetization -0.0006025
augmentation part 200.1672040 magnetization -0.0002641
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.189060 electrons x Angstroem
Tr[quadrupol] -14399.583240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction 13.578375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13612E-03 rms(broyden)= 0.13405E-03
rms(prec ) = 0.15213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
9.6658 5.5320 4.2833 2.6919 2.6919 1.9490 1.4923 1.4923 1.6921 1.2553
1.2553 1.0164 1.0164 0.7862 0.7862 0.8738 0.7805 0.7805 0.5991 0.5991
0.5771 0.5771 0.0437 0.4103 0.4008 0.4008 0.3642 0.1653 0.1676 0.1816
0.1910 0.3247 0.2230 0.3099 0.3021 0.2978 0.2844 0.2714 0.2688 0.2330
0.2392 0.2526 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.22950921
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.73898032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24976295
PAW double counting = 62011.80005479 -60391.32351303
entropy T*S EENTRO = 0.00226675
eigenvalues EBANDS = -2625.79438778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44246435 eV
energy without entropy = -417.44473110 energy(sigma->0) = -417.44321993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2854
total energy-change (2. order) :-0.2337729E-04 (-0.3217202E-07)
number of electron 674.0000015 magnetization -0.0016066
augmentation part 200.1672022 magnetization -0.0013090
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.188853 electrons x Angstroem
Tr[quadrupol] -14399.585139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001043 eV
added-field ion interaction 13.563527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11691E-03 rms(broyden)= 0.11449E-03
rms(prec ) = 0.14557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
9.7789 5.0848 5.0848 2.7890 2.7890 2.1397 1.5159 1.5159 1.6895 1.2726
1.2726 0.9692 0.9692 0.7753 0.7753 0.9322 0.9322 0.8277 0.6366 0.6019
0.6019 0.5885 0.0453 0.4718 0.3999 0.3999 0.4005 0.3634 0.1651 0.1676
0.1817 0.1922 0.2112 0.3243 0.3098 0.2351 0.2391 0.2455 0.2535 0.2984
0.2863 0.2833 0.2666 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21466354
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.79694771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24983828
PAW double counting = 62011.77587272 -60391.29936826
entropy T*S EENTRO = 0.00226659
eigenvalues EBANDS = -2625.72163597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44248772 eV
energy without entropy = -417.44475432 energy(sigma->0) = -417.44324325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.1534208E-04 (-0.3222347E-07)
number of electron 674.0000015 magnetization -0.0003083
augmentation part 200.1672118 magnetization 0.0001935
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.188743 electrons x Angstroem
Tr[quadrupol] -14399.586250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction 13.555614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13486E-03 rms(broyden)= 0.13276E-03
rms(prec ) = 0.15536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
9.7659 7.1465 4.2956 3.1635 2.2259 2.2259 1.8764 1.5627 1.2909 1.2909
1.0606 0.7091 0.7091 0.9111 0.9111 0.8607 0.7211 0.6336 0.0389 0.5472
0.5472 0.4265 0.3970 0.3970 0.1647 0.1675 0.1823 0.2011 0.3520 0.3388
0.3388 0.3052 0.2332 0.2382 0.2462 0.2516 0.2947 0.2675 0.2726 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.20675231
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.82620788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24983498
PAW double counting = 62011.75798208 -60391.28148979
entropy T*S EENTRO = 0.00226836
eigenvalues EBANDS = -2625.68446619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44250306 eV
energy without entropy = -417.44477143 energy(sigma->0) = -417.44325918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.6201422E-05 (-0.1530288E-07)
number of electron 674.0000015 magnetization -0.0003083
augmentation part 200.1672118 magnetization 0.0001935
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.188700 electrons x Angstroem
Tr[quadrupol] -14399.558419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction 12.989526 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64066426
Ewald energy TEWEN = 349874.18218977
-Hartree energ DENC = -399710.85650897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24992705
PAW double counting = 62011.75089781 -60391.27433789
entropy T*S EENTRO = 0.00226752
eigenvalues EBANDS = -2625.08824214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44250927 eV
energy without entropy = -417.44477679 energy(sigma->0) = -417.44326511
--------------------------------------------------------------------------------------------------------
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 -74.0021 2 -74.0008 3 -74.0031 4 -73.9982 5 -73.9967
6 -73.9808 7 -73.9986 8 -73.9964 9 -73.9821 10 -73.9969
11 -73.9988 12 -73.9981 13 -73.9815 14 -73.9961 15 -73.9963
16 -73.9801 17 -74.5093 18 -74.5020 19 -74.5106 20 -74.4950
21 -74.5076 22 -74.4959 23 -74.5034 24 -74.4739 25 -74.5082
26 -74.5111 27 -74.4964 28 -74.4803 29 -74.5228 30 -74.5173
31 -74.4761 32 -74.5182 33 -74.4807 34 -74.4725 35 -74.4938
36 -74.4833 37 -74.4804 38 -74.4862 39 -74.4867 40 -74.4803
41 -74.4809 42 -74.4901 43 -74.4872 44 -74.4860 45 -74.4842
46 -74.4900 47 -74.4861 48 -74.4779 49 -74.0241 50 -73.9555
51 -74.2934 52 -73.9633 53 -73.9578 54 -73.9782 55 -73.9526
56 -73.9934 57 -73.9569 58 -73.9581 59 -73.9739 60 -73.9876
61 -73.9874 62 -73.9712 63 -73.9945 64 -73.9868 65 -41.4375
66 -41.2373 67 -40.0526 68 -40.7889 69 -78.0816 70 -77.3146
71 -75.7517 72 -76.0750 73 -94.2570
E-fermi : -0.3166 XC(G=0): -5.1616 alpha+bet : -5.3645
Fermi energy: -0.3165771839
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0370 1.00000
2 -22.4676 1.00000
3 -21.6584 1.00000
4 -20.3234 1.00000
5 -10.3957 1.00000
6 -10.1194 1.00000
7 -9.9404 1.00000
8 -9.6870 1.00000
9 -8.5854 1.00000
10 -8.1103 1.00000
11 -8.1048 1.00000
12 -8.1042 1.00000
13 -8.1012 1.00000
14 -8.0943 1.00000
15 -8.0938 1.00000
16 -7.7111 1.00000
17 -7.4549 1.00000
18 -7.4092 1.00000
19 -7.1943 1.00000
20 -7.1702 1.00000
21 -7.1661 1.00000
22 -7.1024 1.00000
23 -7.0275 1.00000
24 -7.0240 1.00000
25 -7.0232 1.00000
26 -7.0154 1.00000
27 -7.0132 1.00000
28 -7.0117 1.00000
29 -7.0102 1.00000
30 -7.0086 1.00000
31 -6.8306 1.00000
32 -6.5654 1.00000
33 -6.5620 1.00000
34 -6.5540 1.00000
35 -6.2727 1.00000
36 -6.2654 1.00000
37 -6.2648 1.00000
38 -6.2601 1.00000
39 -6.2588 1.00000
40 -6.2578 1.00000
41 -6.2567 1.00000
42 -6.2528 1.00000
43 -6.2524 1.00000
44 -6.2509 1.00000
45 -6.2505 1.00000
46 -6.2491 1.00000
47 -6.2468 1.00000
48 -6.2463 1.00000
49 -6.2421 1.00000
50 -6.1708 1.00000
51 -6.1619 1.00000
52 -6.1595 1.00000
53 -6.1334 1.00000
54 -6.1121 1.00000
55 -6.1019 1.00000
56 -6.0974 1.00000
57 -6.0943 1.00000
58 -6.0916 1.00000
59 -6.0775 1.00000
60 -6.0490 1.00000
61 -5.9327 1.00000
62 -5.9030 1.00000
63 -5.8988 1.00000
64 -5.8978 1.00000
65 -5.8928 1.00000
66 -5.8848 1.00000
67 -5.8093 1.00000
68 -5.7794 1.00000
69 -5.7760 1.00000
70 -5.7729 1.00000
71 -5.7707 1.00000
72 -5.7693 1.00000
73 -5.7195 1.00000
74 -5.4328 1.00000
75 -5.4252 1.00000
76 -5.4228 1.00000
77 -5.4215 1.00000
78 -5.4201 1.00000
79 -5.4177 1.00000
80 -5.3598 1.00000
81 -5.3374 1.00000
82 -5.3326 1.00000
83 -5.2776 1.00000
84 -5.2696 1.00000
85 -5.2663 1.00000
86 -5.2660 1.00000
87 -5.2652 1.00000
88 -5.2455 1.00000
89 -5.2309 1.00000
90 -5.2299 1.00000
91 -5.2262 1.00000
92 -5.2231 1.00000
93 -5.2184 1.00000
94 -5.2155 1.00000
95 -4.9526 1.00000
96 -4.8345 1.00000
97 -4.8222 1.00000
98 -4.8193 1.00000
99 -4.8151 1.00000
100 -4.8100 1.00000
101 -4.7865 1.00000
102 -4.7670 1.00000
103 -4.7657 1.00000
104 -4.7602 1.00000
105 -4.7585 1.00000
106 -4.7555 1.00000
107 -4.7546 1.00000
108 -4.7525 1.00000
109 -4.7485 1.00000
110 -4.7481 1.00000
111 -4.7448 1.00000
112 -4.7395 1.00000
113 -4.6999 1.00000
114 -4.6208 1.00000
115 -4.6155 1.00000
116 -4.6119 1.00000
117 -4.6089 1.00000
118 -4.6075 1.00000
119 -4.5437 1.00000
120 -4.3494 1.00000
121 -4.3377 1.00000
122 -4.3307 1.00000
123 -4.3270 1.00000
124 -4.3212 1.00000
125 -4.3191 1.00000
126 -4.3154 1.00000
127 -4.3126 1.00000
128 -4.3072 1.00000
129 -4.2532 1.00000
130 -4.2291 1.00000
131 -4.2234 1.00000
132 -4.2095 1.00000
133 -4.1782 1.00000
134 -4.1717 1.00000
135 -4.1620 1.00000
136 -4.1601 1.00000
137 -4.1564 1.00000
138 -4.1551 1.00000
139 -4.1262 1.00000
140 -4.0216 1.00000
141 -4.0136 1.00000
142 -4.0090 1.00000
143 -4.0061 1.00000
144 -4.0034 1.00000
145 -3.9980 1.00000
146 -3.9945 1.00000
147 -3.9913 1.00000
148 -3.9752 1.00000
149 -3.8863 1.00000
150 -3.8843 1.00000
151 -3.7888 1.00000
152 -3.7849 1.00000
153 -3.7808 1.00000
154 -3.7788 1.00000
155 -3.7744 1.00000
156 -3.7581 1.00000
157 -3.7030 1.00000
158 -3.6958 1.00000
159 -3.6922 1.00000
160 -3.5497 1.00000
161 -3.5345 1.00000
162 -3.5336 1.00000
163 -3.5311 1.00000
164 -3.5288 1.00000
165 -3.5202 1.00000
166 -3.4579 1.00000
167 -3.4453 1.00000
168 -3.4373 1.00000
169 -3.4351 1.00000
170 -3.4251 1.00000
171 -3.4200 1.00000
172 -3.4156 1.00000
173 -3.4136 1.00000
174 -3.3702 1.00000
175 -3.3661 1.00000
176 -3.3550 1.00000
177 -3.3466 1.00000
178 -3.3420 1.00000
179 -3.3400 1.00000
180 -3.3382 1.00000
181 -3.3365 1.00000
182 -3.3345 1.00000
183 -3.3331 1.00000
184 -3.3309 1.00000
185 -3.3299 1.00000
186 -3.3272 1.00000
187 -3.3233 1.00000
188 -3.3226 1.00000
189 -3.3168 1.00000
190 -3.3156 1.00000
191 -3.3129 1.00000
192 -3.3112 1.00000
193 -3.2970 1.00000
194 -3.2044 1.00000
195 -3.1987 1.00000
196 -3.1927 1.00000
197 -3.1902 1.00000
198 -3.1852 1.00000
199 -3.1843 1.00000
200 -3.1562 1.00000
201 -3.1386 1.00000
202 -3.1367 1.00000
203 -3.1250 1.00000
204 -3.1171 1.00000
205 -3.1142 1.00000
206 -3.0816 1.00000
207 -3.0807 1.00000
208 -3.0406 1.00000
209 -3.0382 1.00000
210 -3.0323 1.00000
211 -3.0137 1.00000
212 -3.0123 1.00000
213 -3.0086 1.00000
214 -2.9928 1.00000
215 -2.9692 1.00000
216 -2.9206 1.00000
217 -2.6510 1.00000
218 -2.6361 1.00000
219 -2.6308 1.00000
220 -2.6290 1.00000
221 -2.6283 1.00000
222 -2.6252 1.00000
223 -2.6195 1.00000
224 -2.5558 1.00000
225 -2.5540 1.00000
226 -2.5512 1.00000
227 -2.5488 1.00000
228 -2.5484 1.00000
229 -2.5447 1.00000
230 -2.5221 1.00000
231 -2.5183 1.00000
232 -2.5134 1.00000
233 -2.4471 1.00000
234 -2.4376 1.00000
235 -2.4128 1.00000
236 -2.3684 1.00000
237 -2.3639 1.00000
238 -2.3574 1.00000
239 -2.3562 1.00000
240 -2.3539 1.00000
241 -2.3434 1.00000
242 -2.2764 1.00000
243 -2.2605 1.00000
244 -2.2562 1.00000
245 -2.2521 1.00000
246 -2.2495 1.00000
247 -2.1567 1.00000
248 -1.9914 1.00000
249 -1.9841 1.00000
250 -1.9808 1.00000
251 -1.9619 1.00000
252 -1.9611 1.00000
253 -1.9594 1.00000
254 -1.9160 1.00000
255 -1.9018 1.00000
256 -1.8961 1.00000
257 -1.8855 1.00000
258 -1.8727 1.00000
259 -1.8688 1.00000
260 -1.8673 1.00000
261 -1.8660 1.00000
262 -1.8384 1.00000
263 -1.8360 1.00000
264 -1.8347 1.00000
265 -1.8322 1.00000
266 -1.8305 1.00000
267 -1.8260 1.00000
268 -1.7841 1.00000
269 -1.6871 1.00000
270 -1.6792 1.00000
271 -1.6779 1.00000
272 -1.6637 1.00000
273 -1.6478 1.00000
274 -1.6458 1.00000
275 -1.6060 1.00000
276 -1.5959 1.00000
277 -1.5902 1.00000
278 -1.5866 1.00000
279 -1.5708 1.00000
280 -1.5533 1.00000
281 -1.5429 1.00000
282 -1.5367 1.00000
283 -1.5325 1.00000
284 -1.5288 1.00000
285 -1.5275 1.00000
286 -1.5209 1.00000
287 -1.5094 1.00000
288 -1.3968 1.00000
289 -1.3963 1.00000
290 -1.3830 1.00000
291 -1.3805 1.00000
292 -1.3765 1.00000
293 -1.3748 1.00000
294 -1.3515 1.00000
295 -1.2812 1.00000
296 -1.2771 1.00000
297 -1.2650 1.00000
298 -1.0885 1.00000
299 -1.0832 1.00000
300 -1.0586 1.00000
301 -0.8880 1.00000
302 -0.8793 1.00000
303 -0.8582 1.00000
304 -0.8525 1.00000
305 -0.8499 1.00000
306 -0.8465 1.00000
307 -0.8028 1.00000
308 -0.8003 1.00000
309 -0.7715 1.00000
310 -0.6635 1.00000
311 -0.6572 1.00000
312 -0.6534 1.00000
313 -0.6478 1.00000
314 -0.6451 1.00000
315 -0.5800 1.00000
316 -0.5507 1.00000
317 -0.5412 1.00000
318 -0.4794 1.00002
319 -0.4555 1.00031
320 -0.4533 1.00038
321 -0.4458 1.00078
322 -0.3488 0.93865
323 -0.3387 0.83652
324 -0.2945 0.16368
325 -0.2915 0.12890
326 -0.2774 0.01426
327 -0.2759 0.00645
328 -0.2745 0.00001
329 -0.2722 -0.00904
330 -0.2720 -0.01005
331 -0.2686 -0.02028
332 -0.2659 -0.02649
333 -0.2654 -0.02733
334 -0.2639 -0.02990
335 -0.2451 -0.03062
336 -0.2278 -0.01540
337 -0.2250 -0.01324
338 -0.2224 -0.01142
339 -0.0750 -0.00000
340 -0.0709 -0.00000
341 -0.0583 -0.00000
342 -0.0509 -0.00000
343 -0.0484 -0.00000
344 -0.0449 -0.00000
345 -0.0416 -0.00000
346 -0.0412 -0.00000
347 -0.0239 -0.00000
348 -0.0224 -0.00000
349 -0.0182 -0.00000
350 -0.0145 -0.00000
351 -0.0122 -0.00000
352 -0.0094 -0.00000
353 0.1234 -0.00000
354 0.2477 -0.00000
355 0.2506 -0.00000
356 0.2563 -0.00000
357 0.2758 -0.00000
358 0.2771 -0.00000
359 0.2860 -0.00000
360 0.3859 -0.00000
361 0.6214 -0.00000
362 0.6256 -0.00000
363 0.6780 -0.00000
364 1.7361 0.00000
365 1.7376 0.00000
366 1.7394 0.00000
367 1.7416 0.00000
368 1.7429 0.00000
369 1.7434 0.00000
370 1.9188 0.00000
371 2.0213 0.00000
372 2.0476 0.00000
373 2.0584 0.00000
374 2.0723 0.00000
375 2.0760 0.00000
376 2.0835 0.00000
377 2.0899 0.00000
378 2.1671 0.00000
379 2.2499 0.00000
380 2.2576 0.00000
381 2.2640 0.00000
382 2.2740 0.00000
383 2.2805 0.00000
384 2.2930 0.00000
385 2.3346 0.00000
386 2.4091 0.00000
387 2.4182 0.00000
388 2.4519 0.00000
389 2.7533 0.00000
390 2.7597 0.00000
391 2.7658 0.00000
392 3.3612 0.00000
393 3.3851 0.00000
394 3.3894 0.00000
395 3.3970 0.00000
396 3.4122 0.00000
397 3.4972 0.00000
398 4.0932 0.00000
399 4.1873 0.00000
400 4.2682 0.00000
401 4.3674 0.00000
402 4.3918 0.00000
403 4.4593 0.00000
404 4.6689 0.00000
405 5.1303 0.00000
406 5.1920 0.00000
407 5.2105 0.00000
408 5.2254 0.00000
409 5.2509 0.00000
410 5.2674 0.00000
411 5.2785 0.00000
412 5.3490 0.00000
413 5.4591 0.00000
414 5.5927 0.00000
415 5.6371 0.00000
416 5.6930 0.00000
417 5.7472 0.00000
418 5.7774 0.00000
419 5.8002 0.00000
420 5.9277 0.00000
421 5.9473 0.00000
422 6.0221 0.00000
423 6.0881 0.00000
424 6.2092 0.00000
425 6.2563 0.00000
426 6.2975 0.00000
427 6.3233 0.00000
428 6.3660 0.00000
429 6.3921 0.00000
430 6.5293 0.00000
431 6.6984 0.00000
432 6.7948 0.00000
433 6.8045 0.00000
434 6.8530 0.00000
435 6.8823 0.00000
436 6.9444 0.00000
437 7.0194 0.00000
438 7.0548 0.00000
439 7.0673 0.00000
440 7.0743 0.00000
441 7.1413 0.00000
442 7.1783 0.00000
443 7.2314 0.00000
444 7.2901 0.00000
445 7.3389 0.00000
446 7.3970 0.00000
447 7.4366 0.00000
448 7.4919 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0369 1.00000
2 -22.4675 1.00000
3 -21.6582 1.00000
4 -20.3233 1.00000
5 -10.3954 1.00000
6 -10.1193 1.00000
7 -9.7007 1.00000
8 -9.6831 1.00000
9 -9.0173 1.00000
10 -8.4097 1.00000
11 -8.4062 1.00000
12 -8.3458 1.00000
13 -7.7541 1.00000
14 -7.6628 1.00000
15 -7.5177 1.00000
16 -7.5152 1.00000
17 -7.3869 1.00000
18 -7.2171 1.00000
19 -7.2048 1.00000
20 -7.1825 1.00000
21 -7.1758 1.00000
22 -7.1741 1.00000
23 -7.0178 1.00000
24 -6.9993 1.00000
25 -6.9459 1.00000
26 -6.9094 1.00000
27 -6.8406 1.00000
28 -6.8367 1.00000
29 -6.7965 1.00000
30 -6.7758 1.00000
31 -6.7676 1.00000
32 -6.6743 1.00000
33 -6.6618 1.00000
34 -6.6306 1.00000
35 -6.5592 1.00000
36 -6.5538 1.00000
37 -6.5409 1.00000
38 -6.4506 1.00000
39 -6.4387 1.00000
40 -6.4346 1.00000
41 -6.4155 1.00000
42 -6.4104 1.00000
43 -6.3106 1.00000
44 -6.3049 1.00000
45 -6.2886 1.00000
46 -6.2531 1.00000
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spin component 2
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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) -37.66598
E6 (eV) : -19.9010
E8 (eV) : -17.7650
% 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 385470.97491384710.61038************ -200.95494 336.99459 156.29426
Hartree395620.13215395024.15824************ -76.35297 223.94969 186.02593
E(xc) -2991.36148 -2992.10238 -3010.80204 -0.50457 0.42017 -0.19160
Local ************************799064.16048 249.70234 -553.30273 -352.69423
n-local 310.92815 310.50514 248.50946 -0.53721 0.73813 -0.87846
augment 3336.11585 3337.39930 3449.23709 1.35284 -0.89368 0.64004
Kinetic 9856.63276 9863.14698 10169.90521 27.34257 -7.74878 11.77551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63630 -39.57205 -26.56829 -0.00032 -0.01915 -0.03429
-------------------------------------------------------------------------------------
Total -64.73176 -63.48890 7.07715 0.04775 0.13824 0.93716
in kB -33.53474 -32.89087 3.66637 0.02474 0.07162 0.48550
external pressure = -20.92 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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0.681E+00 0.317E+00 0.287E+04 -.653E+00 -.314E+00 -.287E+04 -.232E-01 -.800E-02 -.116E+01 0.114E-03 0.651E-03 -.238E-03
0.796E+00 0.131E+00 0.287E+04 -.796E+00 -.126E+00 -.287E+04 -.295E-02 -.295E-02 -.108E+01 0.849E-04 0.215E-03 -.210E-03
0.514E+00 -.182E+00 0.105E+04 -.518E+00 0.165E+00 -.105E+04 -.584E-03 -.430E-02 -.276E+00 0.331E-03 -.348E-03 0.392E-03
-.171E+01 -.546E+00 0.105E+04 0.174E+01 0.551E+00 -.105E+04 -.947E-02 -.198E-04 -.259E+00 0.308E-03 0.177E-04 0.339E-03
-.182E+01 -.135E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.789E-02 -.154E-01 -.227E+00 0.645E-03 -.487E-03 0.426E-03
0.251E+01 0.165E+00 0.105E+04 -.250E+01 -.177E+00 -.105E+04 0.341E-01 -.240E-01 -.152E+00 -.911E-04 0.329E-03 -.326E-03
0.247E+00 0.198E+01 0.105E+04 -.279E+00 -.197E+01 -.105E+04 0.162E-01 -.237E-01 -.270E+00 0.563E-03 0.632E-04 0.161E-03
0.300E+01 0.207E+01 0.105E+04 -.301E+01 -.205E+01 -.105E+04 -.104E-01 0.112E-01 -.170E+00 0.222E-03 0.549E-03 -.551E-03
0.809E-01 -.266E+00 0.105E+04 -.654E-01 0.300E+00 -.105E+04 0.799E-03 -.335E-01 -.267E+00 -.508E-05 0.401E-03 0.911E-04
-.115E+01 -.106E+00 0.105E+04 0.122E+01 0.155E+00 -.105E+04 -.165E-02 -.151E-01 -.263E+00 -.146E-03 0.529E-03 -.517E-04
-.270E+01 -.897E+00 0.106E+04 0.269E+01 0.924E+00 -.106E+04 0.171E-01 -.167E-01 -.281E+00 0.334E-06 -.543E-03 0.672E-04
-.713E+00 -.318E+01 0.106E+04 0.718E+00 0.316E+01 -.106E+04 0.691E-02 0.133E-01 -.294E+00 -.438E-03 -.464E-03 0.595E-05
0.185E+01 -.666E+00 0.106E+04 -.188E+01 0.656E+00 -.106E+04 -.188E-01 -.170E-01 -.176E+00 -.218E-03 -.232E-03 -.570E-03
0.188E+01 -.565E+00 0.105E+04 -.189E+01 0.512E+00 -.105E+04 0.579E-02 -.111E-01 -.271E+00 -.537E-03 -.344E-03 -.179E-04
-.281E+01 0.196E+01 0.105E+04 0.281E+01 -.195E+01 -.105E+04 0.244E-01 -.345E-01 -.303E+00 -.155E-03 0.211E-03 0.242E-03
-.366E+00 0.146E+01 0.105E+04 0.361E+00 -.144E+01 -.105E+04 0.178E-01 -.121E-01 -.275E+00 -.107E-03 -.993E-04 0.284E-03
0.737E+00 0.251E+01 0.106E+04 -.802E+00 -.248E+01 -.106E+04 0.121E-01 -.135E-01 -.277E+00 0.784E-04 0.223E-03 -.234E-03
-.110E+00 -.118E+01 0.105E+04 0.124E+00 0.120E+01 -.105E+04 -.115E-01 -.423E-02 -.280E+00 -.451E-03 0.193E-03 0.277E-03
0.171E+01 0.121E+02 -.759E+03 -.194E+01 -.120E+02 0.759E+03 0.226E+00 -.117E+00 0.118E+00 0.382E-03 0.139E-05 -.231E-03
0.111E+02 -.119E+02 -.772E+03 -.111E+02 0.117E+02 0.772E+03 0.168E-02 0.180E+00 0.188E+00 -.471E-03 0.437E-03 -.135E-03
0.152E+02 0.780E+01 -.786E+03 -.150E+02 -.764E+01 0.786E+03 -.267E+00 -.162E+00 0.576E-01 -.465E-03 0.388E-03 -.106E-03
0.591E+01 -.483E+01 -.779E+03 -.589E+01 0.483E+01 0.779E+03 -.244E-01 -.220E-02 0.436E+00 -.324E-03 0.443E-03 0.195E-03
-.213E+01 0.136E+02 -.775E+03 0.217E+01 -.136E+02 0.775E+03 -.476E-01 -.295E-01 0.526E+00 0.328E-03 -.326E-03 0.259E-03
-.639E+00 -.764E-01 -.788E+03 0.655E+00 0.772E-01 0.788E+03 -.111E-01 0.604E-02 0.460E+00 0.494E-03 -.506E-03 0.672E-03
0.406E+01 0.110E+02 -.777E+03 -.405E+01 -.110E+02 0.777E+03 -.346E-02 -.307E-02 0.434E+00 0.296E-03 -.327E-03 0.393E-03
0.474E+01 -.472E+01 -.781E+03 -.469E+01 0.471E+01 0.780E+03 -.453E-01 0.871E-02 0.524E+00 -.358E-03 -.172E-03 0.324E-03
-.105E+02 -.697E+01 -.778E+03 0.105E+02 0.696E+01 0.778E+03 0.950E-02 -.247E-02 0.448E+00 0.498E-03 -.116E-03 0.583E-03
-.127E+02 0.831E+01 -.756E+03 0.127E+02 -.838E+01 0.756E+03 0.252E-02 0.656E-01 0.536E+00 0.337E-03 -.908E-05 0.106E-03
-.637E+01 -.120E+02 -.750E+03 0.635E+01 0.120E+02 0.750E+03 0.186E-01 -.107E-01 0.410E+00 0.297E-03 -.171E-03 0.251E-03
-.331E+01 0.364E+01 -.778E+03 0.334E+01 -.368E+01 0.777E+03 -.330E-01 0.313E-01 0.527E+00 -.261E-03 0.349E-03 0.216E-03
-.514E+01 -.801E+01 -.783E+03 0.514E+01 0.800E+01 0.783E+03 -.688E-02 0.220E-01 0.451E+00 0.353E-03 -.272E-03 0.881E-03
0.192E+01 0.147E+01 -.783E+03 -.196E+01 -.143E+01 0.782E+03 0.364E-01 -.350E-01 0.518E+00 -.453E-03 0.122E-03 0.397E-03
0.989E+00 -.129E+02 -.773E+03 -.105E+01 0.129E+02 0.773E+03 0.628E-01 -.140E-01 0.542E+00 -.493E-03 0.142E-03 0.420E-03
-.393E+01 0.404E+01 -.791E+03 0.392E+01 -.404E+01 0.791E+03 0.135E-01 0.889E-02 0.375E+00 -.172E-03 0.223E-04 0.388E-03
-.384E+02 0.205E+02 -.243E+04 0.389E+02 -.206E+02 0.243E+04 -.512E+00 0.594E-01 0.816E+00 0.599E-03 0.327E-04 0.719E-05
0.436E+01 0.778E+02 -.256E+04 -.416E+01 -.782E+02 0.256E+04 -.204E+00 0.356E+00 0.975E+00 0.321E-03 -.606E-03 0.254E-03
0.583E+02 0.190E+02 -.244E+04 -.584E+02 -.192E+02 0.244E+04 0.107E+00 0.109E+00 0.200E+01 -.231E-03 0.247E-03 0.211E-03
-.314E+02 0.522E+02 -.260E+04 0.314E+02 -.522E+02 0.260E+04 -.129E-02 0.191E-01 0.694E+00 0.231E-03 -.261E-03 0.837E-04
0.104E+02 -.816E+02 -.253E+04 -.102E+02 0.820E+02 0.253E+04 -.191E+00 -.404E+00 0.811E+00 -.201E-04 0.398E-03 0.115E-03
0.487E+01 -.211E+02 -.263E+04 -.488E+01 0.211E+02 0.263E+04 0.153E-01 0.117E-01 0.927E+00 -.346E-03 0.901E-04 0.114E-03
0.422E+02 -.473E+02 -.259E+04 -.424E+02 0.476E+02 0.259E+04 0.142E+00 -.249E+00 0.734E+00 -.598E-03 0.460E-03 -.768E-05
0.147E+01 0.117E+02 -.263E+04 -.147E+01 -.117E+02 0.263E+04 -.619E-02 0.235E-01 0.943E+00 -.192E-04 -.425E-03 0.896E-04
0.321E+02 0.407E+02 -.260E+04 -.323E+02 -.410E+02 0.260E+04 0.203E+00 0.375E+00 0.120E+01 -.220E-03 -.339E-03 0.380E-03
0.357E+02 0.669E+01 -.260E+04 -.361E+02 -.667E+01 0.260E+04 0.390E+00 -.184E-01 0.106E+01 -.530E-03 0.502E-03 0.531E-04
-.609E+01 0.164E+02 -.263E+04 0.608E+01 -.164E+02 0.263E+04 0.512E-02 -.418E-02 0.975E+00 -.327E-03 -.141E-04 0.126E-03
-.520E+02 0.989E+01 -.258E+04 0.521E+02 -.988E+01 0.258E+04 -.565E-01 -.860E-02 0.828E+00 0.166E-03 0.271E-03 -.889E-04
-.550E+01 0.272E+01 -.263E+04 0.549E+01 -.279E+01 0.263E+04 -.145E-02 0.682E-01 0.985E+00 0.350E-03 -.576E-03 0.311E-03
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.552E+02 0.257E+04 -.883E-03 0.299E-01 0.566E+00 0.608E-03 0.672E-04 0.137E-03
-.773E+00 -.311E+02 -.262E+04 0.802E+00 0.310E+02 0.262E+04 -.269E-01 0.290E-01 0.955E+00 0.163E-04 -.550E-04 0.300E-03
-.104E+02 -.205E+02 -.262E+04 0.104E+02 0.205E+02 0.262E+04 0.373E-01 -.541E-03 0.980E+00 0.128E-04 0.189E-03 -.836E-04
-.452E+02 0.913E+02 -.270E+03 0.490E+02 -.985E+02 0.269E+03 -.373E+01 0.715E+01 0.160E+01 0.182E-04 -.443E-04 -.330E-05
-.460E+02 -.652E+02 -.246E+03 0.499E+02 0.711E+02 0.241E+03 -.366E+01 -.563E+01 0.457E+01 0.241E-04 0.118E-04 -.211E-04
-.358E+02 0.665E+00 -.315E+03 0.425E+02 -.247E+00 0.317E+03 -.692E+01 -.407E+00 -.193E+01 -.800E-05 -.105E-04 0.218E-04
0.559E+02 -.769E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.712E+01 -.168E+01 -.565E-04 0.333E-04 0.311E-04
0.664E+01 0.297E+02 -.167E+04 -.361E+02 -.232E+02 0.170E+04 0.289E+02 -.670E+01 -.255E+02 0.333E-04 -.811E-04 -.994E-04
0.140E+03 0.638E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.564E+01 -.266E-03 -.679E-04 0.208E-03
-.321E+03 0.335E+02 -.144E+04 0.368E+03 -.364E+02 0.144E+04 -.478E+02 0.340E+01 0.673E+01 0.241E-03 -.110E-03 0.139E-03
0.136E+03 -.239E+03 -.143E+04 -.158E+03 0.279E+03 0.145E+04 0.223E+02 -.399E+02 -.204E+02 -.161E-03 0.174E-03 0.230E-03
0.925E+02 0.163E+03 -.145E+04 -.977E+02 -.172E+03 0.146E+04 0.610E+01 0.798E+01 -.205E+01 -.152E-04 -.146E-03 0.151E-03
-----------------------------------------------------------------------------------------------
-.154E+02 0.383E+01 0.336E+02 -.540E-12 0.114E-12 0.136E-10 0.154E+02 -.383E+01 -.336E+02 -.190E-03 -.259E-03 0.443E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08678 6.40126 29.04710 -0.006898 0.006598 -0.165226
9.70108 8.80136 29.04703 -0.001365 -0.003530 -0.167597
8.31539 6.40127 29.04715 0.004641 0.006815 -0.163763
6.92933 8.80157 29.04623 -0.002315 0.003956 -0.194025
12.47257 4.00060 29.04731 -0.008078 -0.002550 -0.155935
11.08640 1.60014 29.04623 -0.017539 -0.003997 -0.193048
9.70106 4.00063 29.04629 -0.001873 -0.001985 -0.191584
2.77155 1.60029 29.04721 -0.008179 0.000832 -0.159628
15.24450 8.80206 29.04643 -0.002666 0.018732 -0.186926
13.85857 6.40148 29.04729 -0.004594 0.012259 -0.156862
12.47285 8.80159 29.04637 0.000375 0.004560 -0.188860
5.54357 6.40143 29.04732 0.000686 0.011227 -0.156814
8.31572 1.60012 29.04626 0.013845 -0.005074 -0.192268
6.92966 4.00068 29.04728 0.007707 -0.000092 -0.158040
5.54374 1.60014 29.04727 0.005890 -0.004376 -0.157579
4.15758 4.00075 29.04678 -0.003311 0.002151 -0.173393
12.47264 7.20048 2.26747 -0.003717 -0.021952 0.127474
11.08732 4.80098 2.26729 0.013119 0.004680 0.121477
9.70114 7.20091 2.26871 0.002759 -0.008235 0.167674
2.77300 4.79961 2.27067 0.038073 -0.035972 0.228414
11.08646 9.60135 2.26733 -0.014323 -0.006186 0.123164
4.15707 2.40160 2.27015 -0.016759 0.035779 0.211779
2.77228 0.00000 2.26701 0.016283 0.000206 0.112574
1.38816 2.40146 2.26898 0.072158 0.033714 0.175518
8.31540 4.80114 2.26701 0.006123 0.009577 0.112502
6.92975 7.20107 2.26718 0.011752 -0.003036 0.118654
5.54207 4.79989 2.26952 -0.042295 -0.027475 0.191279
4.15757 7.19914 2.26806 -0.001369 -0.064150 0.146110
9.70165 2.39963 2.26718 0.019060 -0.022617 0.118361
8.31564 0.00030 2.26719 0.012843 0.007872 0.118734
6.92769 2.40096 2.26788 -0.052305 0.018033 0.140083
11.08691 0.00039 2.26684 0.001463 0.011298 0.107174
5.53378 3.19811 4.53605 0.002822 0.002774 0.028523
4.15984 5.58852 4.54206 0.002533 0.000441 0.036231
2.78479 3.20185 4.55042 -0.000970 -0.000369 0.032478
12.47337 5.59674 4.52405 0.001369 -0.002844 0.042799
6.93549 0.79642 4.51735 -0.000363 0.005180 0.039879
11.09142 7.99616 4.52151 0.005698 0.006023 0.033206
4.15897 0.79102 4.52156 0.000739 0.006428 0.043808
13.86392 7.99714 4.51644 0.001781 0.000731 0.039645
9.70264 5.59305 4.52495 0.000362 -0.008416 0.032506
8.32181 3.18911 4.51109 -0.004672 -0.000818 0.039619
6.93393 5.60011 4.51780 -0.002958 -0.006251 0.041124
11.09187 3.19302 4.51720 -0.001729 -0.002119 0.042930
8.31566 7.99594 4.52292 -0.007310 0.005185 0.033703
1.38579 0.79733 4.51659 -0.001177 0.002762 0.037962
5.54195 7.99999 4.51417 -0.002712 -0.000613 0.040432
9.70367 0.79457 4.52772 0.001819 0.003908 0.031505
6.95724 3.98613 6.78146 -0.008957 0.008348 0.013039
5.55647 1.56529 6.81349 -0.006571 0.014296 0.003342
4.15953 3.98148 6.88311 0.004221 -0.003341 -0.107725
8.32294 1.58485 6.83368 0.000268 0.003787 -0.007436
5.55901 6.40847 6.81167 -0.005782 -0.020242 0.010055
15.24838 8.79118 6.82673 0.002866 0.006361 -0.015991
13.85125 6.40477 6.81990 0.006421 -0.010737 -0.005357
12.47868 8.78771 6.82393 -0.003193 0.000089 -0.017161
2.76623 1.56644 6.81617 0.007767 0.014265 0.001543
12.45471 3.99073 6.82010 0.014185 -0.001778 -0.005994
11.08911 1.58731 6.82643 -0.006471 -0.003501 -0.010283
9.70841 3.98799 6.82869 -0.006491 0.002883 -0.012530
9.70515 8.78237 6.82512 -0.004460 0.000955 -0.015878
8.32327 6.39086 6.83752 -0.005944 -0.006464 0.003883
6.93287 8.78813 6.82321 0.001300 -0.002166 -0.018079
11.08688 6.39077 6.82765 -0.001649 -0.000948 -0.016329
7.22313 3.38522 9.60684 0.127864 -0.094082 -0.056266
7.22075 4.89534 9.24448 0.245583 0.306380 -0.433069
5.17911 4.14072 9.38840 -0.147413 0.012871 -0.105054
3.78635 4.90811 9.32146 -0.023167 -0.010577 0.032567
6.76711 4.23047 9.80558 -0.567483 -0.156980 -1.324345
4.21476 4.05224 9.11827 -0.169085 -0.004490 0.056455
8.48918 4.47385 11.73649 -0.372152 0.433663 0.297408
6.44223 5.71912 12.49978 -0.021867 0.818828 -0.224199
7.04125 4.53082 11.94623 0.905787 -1.296482 1.801630
-----------------------------------------------------------------------------------
total drift: 0.000526 0.000484 0.002707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1084911499 eV
energy without entropy= -455.1107586719 energy(sigma->0) = -455.10924699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.797
5 0.376 0.217 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.217 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.217 7.204 7.796
13 0.376 0.216 7.206 7.798
14 0.376 0.217 7.204 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.841
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 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.276 7.198 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.198 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.196 7.841
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 7.841
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.194 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 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 0.273 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 0.213 7.210 7.799
51 0.354 0.239 7.168 7.760
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 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.615 0.351 2.116
66 1.150 0.635 0.351 2.137
67 1.137 0.717 0.335 2.188
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.778
72 0.155 0.624 0.000 0.779
73 0.525 0.692 0.114 1.331
--------------------------------------------------
tot 29.46 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): 6413.121
User time (sec): 4927.341
System time (sec): 1485.780
Elapsed time (sec): 6425.187
Maximum memory used (kb): 222352.
Average memory used (kb): N/A
Minor page faults: 622188
Major page faults: 8
Voluntary context switches: 3528