iterations/neb3_max1_image02_iter8_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 2024.10.02 22:15:30
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 10 2.77 11 2.77 5 2.77 7 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 8 2.77 4 2.77 15 2.77 11 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 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 3 2.77 13 2.77 6 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 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 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 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 15 2.77 14 2.77 29 2.78 30 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 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 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 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 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 3 2.78 1 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 0.000 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 27 2.77 24 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 26 2.77 24 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 2.75 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 2.76 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 2.77 16 2.78 12 2.78 14 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
12 2.78 10 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 31 2.77 17 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- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 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 57 2.79 50 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 2.76 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 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 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 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 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 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80
50 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 2.63 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 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 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 51 2.80 36 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 50 2.79 46 2.79 39 2.79 35 2.80
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 51 2.79 44 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 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.251 0.431 0.323- 70 1.00 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 2.63
69 0.390 0.441 0.338- 66 0.98 65 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.533 0.466 0.404-
72 0.282 0.597 0.431-
73 0.398 0.471 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 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666687120 0.666695050 0.999862420
0.416693550 0.916687930 0.999862400
0.416696680 0.666692140 0.999866090
0.166695630 0.916688830 0.999851820
0.916672700 0.416677930 0.999851840
0.916660010 0.166658120 0.999842600
0.666688630 0.416691310 0.999850130
0.166684200 0.166671460 0.999853380
0.916669140 0.916740020 0.999850050
0.916669440 0.666731650 0.999854850
0.666692490 0.916693670 0.999848680
0.166685120 0.666719580 0.999861570
0.666743580 0.166666050 0.999846370
0.416725140 0.416683070 0.999860360
0.416731590 0.166669280 0.999855310
0.166696860 0.416692610 0.999841900
0.750029020 0.749969390 0.078044960
0.750027090 0.500050590 0.078041570
0.500035010 0.750000270 0.078071800
0.000165750 0.499920350 0.078117050
0.499998410 0.000005250 0.078040990
0.249926920 0.250135550 0.078104060
0.250059970 0.000013510 0.078035960
0.000124020 0.250098570 0.078077570
0.500014430 0.500064350 0.078038380
0.250064350 0.750007170 0.078039150
0.249950390 0.499943780 0.078098300
0.000098440 0.749861960 0.078062930
0.750093010 0.249939250 0.078038600
0.750049050 0.000049600 0.078041790
0.499895990 0.250063330 0.078058600
0.999983280 0.000050370 0.078036980
0.332600640 0.333102200 0.156073940
0.084215130 0.582023900 0.156279260
0.084473540 0.333494060 0.156552230
0.833642180 0.582911820 0.155657920
0.584113040 0.082951570 0.155440160
0.584029730 0.832802610 0.155584500
0.333957630 0.082404780 0.155572120
0.834055320 0.832904370 0.155412750
0.583906710 0.582546320 0.155704020
0.584552210 0.332161930 0.155232070
0.333811970 0.583252660 0.155456910
0.834201530 0.332568420 0.155430000
0.333696650 0.832782230 0.155634740
0.083497660 0.083054260 0.155412400
0.083297680 0.833202210 0.155339110
0.833884770 0.082762290 0.155805040
0.419987040 0.415176680 0.233473660
0.419716480 0.163009060 0.234505690
0.167907290 0.414662930 0.236911020
0.668211220 0.165063440 0.235207870
0.167725750 0.667457700 0.234453730
0.917585190 0.915597230 0.234974870
0.915833820 0.667063790 0.234734820
0.667955830 0.915238510 0.234876350
0.167967720 0.163130750 0.234590240
0.915579380 0.415645670 0.234733230
0.917580330 0.165327300 0.234956830
0.668030450 0.415351250 0.235037850
0.418072270 0.914686970 0.234917500
0.417962450 0.665619630 0.235336740
0.167707250 0.915293210 0.234855590
0.667236120 0.665607370 0.235005600
0.474965030 0.352114570 0.330910810
0.395937620 0.509709130 0.318278130
0.251367110 0.431066890 0.323254140
0.086071480 0.510619350 0.320848230
0.390187970 0.440734440 0.337568050
0.169778230 0.421796900 0.313861980
0.533346430 0.465784730 0.403713060
0.281810120 0.597151070 0.431049000
0.398098210 0.471253230 0.410530740
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 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 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)
0.66668712 0.66669505 0.99986242
0.41669355 0.91668793 0.99986240
0.41669668 0.66669214 0.99986609
0.16669563 0.91668883 0.99985182
0.91667270 0.41667793 0.99985184
0.91666001 0.16665812 0.99984260
0.66668863 0.41669131 0.99985013
0.16668420 0.16667146 0.99985338
0.91666914 0.91674002 0.99985005
0.91666944 0.66673165 0.99985485
0.66669249 0.91669367 0.99984868
0.16668512 0.66671958 0.99986157
0.66674358 0.16666605 0.99984637
0.41672514 0.41668307 0.99986036
0.41673159 0.16666928 0.99985531
0.16669686 0.41669261 0.99984190
0.75002902 0.74996939 0.07804496
0.75002709 0.50005059 0.07804157
0.50003501 0.75000027 0.07807180
0.00016575 0.49992035 0.07811705
0.49999841 0.00000525 0.07804099
0.24992692 0.25013555 0.07810406
0.25005997 0.00001351 0.07803596
0.00012402 0.25009857 0.07807757
0.50001443 0.50006435 0.07803838
0.25006435 0.75000717 0.07803915
0.24995039 0.49994378 0.07809830
0.00009844 0.74986196 0.07806293
0.75009301 0.24993925 0.07803860
0.75004905 0.00004960 0.07804179
0.49989599 0.25006333 0.07805860
0.99998328 0.00005037 0.07803698
0.33260064 0.33310220 0.15607394
0.08421513 0.58202390 0.15627926
0.08447354 0.33349406 0.15655223
0.83364218 0.58291182 0.15565792
0.58411304 0.08295157 0.15544016
0.58402973 0.83280261 0.15558450
0.33395763 0.08240478 0.15557212
0.83405532 0.83290437 0.15541275
0.58390671 0.58254632 0.15570402
0.58455221 0.33216193 0.15523207
0.33381197 0.58325266 0.15545691
0.83420153 0.33256842 0.15543000
0.33369665 0.83278223 0.15563474
0.08349766 0.08305426 0.15541240
0.08329768 0.83320221 0.15533911
0.83388477 0.08276229 0.15580504
0.41998704 0.41517668 0.23347366
0.41971648 0.16300906 0.23450569
0.16790729 0.41466293 0.23691102
0.66821122 0.16506344 0.23520787
0.16772575 0.66745770 0.23445373
0.91758519 0.91559723 0.23497487
0.91583382 0.66706379 0.23473482
0.66795583 0.91523851 0.23487635
0.16796772 0.16313075 0.23459024
0.91557938 0.41564567 0.23473323
0.91758033 0.16532730 0.23495683
0.66803045 0.41535125 0.23503785
0.41807227 0.91468697 0.23491750
0.41796245 0.66561963 0.23533674
0.16770725 0.91529321 0.23485559
0.66723612 0.66560737 0.23500560
0.47496503 0.35211457 0.33091081
0.39593762 0.50970913 0.31827813
0.25136711 0.43106689 0.32325414
0.08607148 0.51061935 0.32084823
0.39018797 0.44073444 0.33756805
0.16977823 0.42179690 0.31386198
0.53334643 0.46578473 0.40371306
0.28181012 0.59715107 0.43104900
0.39809821 0.47125323 0.41053074
position of ions in cartesian coordinates (Angst):
11.08728411 6.40129722 29.04841298
9.70145343 8.80161312 29.04841240
8.31564896 6.40126928 29.04851960
6.92975647 8.80162176 29.04810502
12.47289183 4.00074858 29.04810560
11.08677882 1.60017411 29.04783716
9.70141761 4.00087705 29.04805593
2.77194596 1.60030220 29.04815035
15.24492155 8.80211327 29.04805360
13.85901598 6.40164864 29.04819305
12.47319849 8.80166824 29.04801380
5.54394791 6.40153275 29.04838828
8.31602431 1.60025025 29.04794669
6.93005172 4.00079793 29.04835313
5.54418429 1.60028127 29.04820642
4.15806607 4.00088953 29.04781682
12.47291456 7.20085888 2.26739418
11.08748079 4.80125427 2.26729569
9.70142715 7.20115538 2.26817394
2.77312112 4.80000376 2.26948857
5.54346147 0.00005041 2.26727884
4.15752868 2.40168575 2.26911117
2.77246477 0.00012972 2.26713271
1.38778392 2.40133069 2.26834158
8.31569170 4.80138638 2.26720301
6.93006569 7.20122163 2.26722538
5.54258833 4.80022873 2.26894383
4.15791368 7.19982739 2.26791625
9.70173193 2.39980097 2.26720940
8.31599377 0.00047624 2.26730208
6.92851042 2.40099233 2.26779045
11.08699385 0.00048363 2.26716234
5.53404543 3.19829311 4.53432410
4.16010511 5.58832404 4.54028914
2.78525734 3.20205557 4.54821957
12.47385001 5.59684944 4.52223771
6.93584074 0.79646257 4.51591126
11.09167884 7.99618512 4.52010469
4.15936163 0.79121255 4.51974502
13.86425166 7.99716217 4.51511493
9.70303170 5.59334007 4.52357703
8.32219495 3.18926508 4.50986574
6.93417189 5.60012202 4.51639789
11.09228535 3.19316801 4.51561609
8.31614804 7.99598944 4.52156428
1.38613734 0.79744855 4.51510477
5.54232784 8.00002189 4.51297551
9.70398567 0.79464519 4.52651190
6.95786548 3.98633428 6.78297250
5.55698722 1.56513753 6.81295546
4.16023455 3.98140149 6.88283609
8.32341190 1.58486273 6.83335548
5.55957700 6.40861984 6.81144589
15.24874271 8.79114073 6.82658627
13.85159275 6.40483769 6.81961223
12.47913841 8.78769646 6.82372402
2.76654847 1.56630594 6.81541184
12.45504802 3.99083730 6.81956604
11.08960498 1.58739620 6.82606216
9.70886568 3.98801042 6.82841599
9.70564693 8.78240083 6.82491953
8.32373702 6.39097154 6.83709946
6.93323565 8.78822167 6.82312089
11.08734131 6.39085382 6.82747905
7.21781930 3.38084109 9.61375653
7.21526788 4.89399110 9.24674673
5.17647976 4.13890472 9.39131181
3.78485873 4.90273061 9.32141433
6.76916434 4.23172805 9.80716539
4.22052428 4.04989856 9.11844693
8.49521290 4.47224934 11.72883735
6.43467772 5.73356812 12.52301228
7.02604376 4.52475535 11.92690738
--------------------------------------------------------------------------------------------------------
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 4765 (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) : 0.4219549E+04 (-0.2538480E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14400.402374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792451
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400430.64235008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15121000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00061325
eigenvalues EBANDS = 2459.42117776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.54884088 eV
energy without entropy = 4219.54822763 energy(sigma->0) = 4219.54863646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4324542E+04 (-0.3929372E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14400.402374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792451
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400430.64235008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15121000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00199044
eigenvalues EBANDS = -1865.11794276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.99288333 eV
energy without entropy = -104.99089289 energy(sigma->0) = -104.99221985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.3213563E+03 (-0.3008419E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14400.402374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792451
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400430.64235008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15121000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01126270
eigenvalues EBANDS = -2186.48747128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34915871 eV
energy without entropy = -426.36042141 energy(sigma->0) = -426.35291295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8510640E+01 (-0.8378722E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14400.402374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792451
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400430.64235008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15121000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01640185
eigenvalues EBANDS = -2195.00325078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85979907 eV
energy without entropy = -434.87620092 energy(sigma->0) = -434.86526635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2944148E+00 (-0.2937281E+00)
number of electron 674.0000014 magnetization 69.8853672
augmentation part 188.3584784 magnetization 53.5909319
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14400.402374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10006E+02 rms(broyden)= 0.10005E+02
rms(prec ) = 0.10080E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792451
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400430.64235008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15121000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01605499
eigenvalues EBANDS = -2195.29731874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15421388 eV
energy without entropy = -435.17026887 energy(sigma->0) = -435.15956554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.4525079E+02 (-0.1064119E+02)
number of electron 674.0000016 magnetization 67.4703449
augmentation part 199.9369089 magnetization 50.6491195
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.940158 electrons x Angstroem
Tr[quadrupol] -14386.135896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025859 eV
added-field ion interaction 19.841963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75820E+01 rms(broyden)= 0.75812E+01
rms(prec ) = 0.82190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.46828400
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399574.13476511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.33615229
PAW double counting = 52103.74825963 -50395.96896235
entropy T*S EENTRO = 0.00989223
eigenvalues EBANDS = -2941.48062529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.90342287 eV
energy without entropy = -389.91331510 energy(sigma->0) = -389.90672028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.4536338E+03 (-0.4627925E+02)
number of electron 674.0000013 magnetization 66.0463362
augmentation part 180.8357575 magnetization 44.9440209
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -7.253844 electrons x Angstroem
Tr[quadrupol] -14398.654219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.539377 eV
added-field ion interaction -369.520155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15056E+02 rms(broyden)= 0.15056E+02
rms(prec ) = 0.20532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5556
0.9634 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 982.59264856
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400533.31349266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12612832
PAW double counting = 55546.18265201 -53866.39976052
entropy T*S EENTRO = 0.00401605
eigenvalues EBANDS = -2005.84771025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53717675 eV
energy without entropy = -843.54119280 energy(sigma->0) = -843.53851543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.3487232E+03 (-0.1181053E+02)
number of electron 674.0000015 magnetization 62.8324125
augmentation part 195.0921445 magnetization 51.4336289
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.627627 electrons x Angstroem
Tr[quadrupol] -14407.447872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.077503 eV
added-field ion interaction 73.200922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89739E+01 rms(broyden)= 0.89735E+01
rms(prec ) = 0.10135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.3677 0.3417 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.77559834
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400290.91895139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06346697
PAW double counting = 57383.30037949 -55727.12725040
entropy T*S EENTRO = -0.00291901
eigenvalues EBANDS = -2319.02264634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.81398060 eV
energy without entropy = -494.81106160 energy(sigma->0) = -494.81300760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.8738388E+02 (-0.7300858E+01)
number of electron 674.0000015 magnetization 60.0195482
augmentation part 200.7471498 magnetization 48.3020543
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.301321 electrons x Angstroem
Tr[quadrupol] -14381.794123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002656 eV
added-field ion interaction -9.955497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55660E+01 rms(broyden)= 0.55659E+01
rms(prec ) = 0.72628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.8019 0.5938 0.3616 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69402612
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399557.77749271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.64236467
PAW double counting = 60590.54875105 -58969.50204733
entropy T*S EENTRO = -0.02664858
eigenvalues EBANDS = -2853.12739547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.43010052 eV
energy without entropy = -407.40345194 energy(sigma->0) = -407.42121766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.1872758E+02 (-0.3585811E+01)
number of electron 674.0000015 magnetization 58.3558960
augmentation part 200.3921023 magnetization 43.7503561
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.068646 electrons x Angstroem
Tr[quadrupol] -14404.377021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125193 eV
added-field ion interaction -68.346972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41616E+01 rms(broyden)= 0.41615E+01
rms(prec ) = 0.58059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
1.9378 0.5489 0.5489 0.3358 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.18001443
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400113.25705150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88085858
PAW double counting = 61644.33926169 -60020.75541033
entropy T*S EENTRO = -0.00301181
eigenvalues EBANDS = -2226.20551907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.70251629 eV
energy without entropy = -388.69950448 energy(sigma->0) = -388.70151235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.1068016E+02 (-0.1857805E+01)
number of electron 674.0000016 magnetization 56.7785784
augmentation part 200.4260925 magnetization 39.1386189
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.783207 electrons x Angstroem
Tr[quadrupol] -14415.064353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017946 eV
added-field ion interaction -32.887177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35629E+01 rms(broyden)= 0.35622E+01
rms(prec ) = 0.43682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
2.1495 0.5363 0.5363 0.4095 0.1222 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.74705686
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400328.09125756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.99179944
PAW double counting = 62110.69526014 -60488.31824088
entropy T*S EENTRO = -0.00174353
eigenvalues EBANDS = -2037.16357242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.02235621 eV
energy without entropy = -378.02061268 energy(sigma->0) = -378.02177503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.1797551E+01 (-0.6613298E+00)
number of electron 674.0000016 magnetization 55.6255887
augmentation part 200.5046239 magnetization 40.3232800
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.040333 electrons x Angstroem
Tr[quadrupol] -14408.899207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.693610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26462E+01 rms(broyden)= 0.26460E+01
rms(prec ) = 0.32923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
2.0747 0.6210 0.6210 0.4630 0.4630 0.1219 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34574237
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400187.51233587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12626413
PAW double counting = 62707.93012385 -61092.64989429
entropy T*S EENTRO = -0.00613239
eigenvalues EBANDS = -2200.57691448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.22480493 eV
energy without entropy = -376.21867255 energy(sigma->0) = -376.22276081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.2628408E+01 (-0.3201119E+00)
number of electron 674.0000015 magnetization 54.8270331
augmentation part 200.9147652 magnetization 39.3524753
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.474939 electrons x Angstroem
Tr[quadrupol] -14401.703234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006599 eV
added-field ion interaction 24.194012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21093E+01 rms(broyden)= 0.21093E+01
rms(prec ) = 0.26278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.0645 0.6873 0.6873 0.4625 0.4625 0.1220 0.2837 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.83959239
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400020.10065829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50320500
PAW double counting = 62388.42292354 -60771.08627702
entropy T*S EENTRO = -0.00352663
eigenvalues EBANDS = -2390.28999744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.59639672 eV
energy without entropy = -373.59287009 energy(sigma->0) = -373.59522117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.4215709E+00 (-0.1309791E+00)
number of electron 674.0000015 magnetization 53.1225505
augmentation part 201.0091686 magnetization 37.3871823
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.616650 electrons x Angstroem
Tr[quadrupol] -14397.219979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011125 eV
added-field ion interaction 25.893357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12656E+01 rms(broyden)= 0.12655E+01
rms(prec ) = 0.14111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.0810 0.8516 0.8516 0.4505 0.4505 0.4202 0.1220 0.2602 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.53441231
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399927.71405115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54427009
PAW double counting = 62325.10864117 -60707.42840720
entropy T*S EENTRO = -0.01293343
eigenvalues EBANDS = -2482.32509931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.17482579 eV
energy without entropy = -373.16189236 energy(sigma->0) = -373.17051464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.5998882E+01 (-0.1323794E+00)
number of electron 674.0000015 magnetization 50.9160887
augmentation part 201.0810809 magnetization 35.3048983
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.760267 electrons x Angstroem
Tr[quadrupol] -14391.990376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016910 eV
added-field ion interaction 47.802451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13725E+01 rms(broyden)= 0.13724E+01
rms(prec ) = 0.15880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
1.9775 0.8773 0.8773 0.6689 0.6689 0.3944 0.3944 0.1220 0.2572 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.43772079
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399826.61368328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09982935
PAW double counting = 62406.12711769 -60789.36589860
entropy T*S EENTRO = -0.01038978
eigenvalues EBANDS = -2605.96674545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17370754 eV
energy without entropy = -379.16331776 energy(sigma->0) = -379.17024428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.4627952E+01 (-0.1871901E+00)
number of electron 674.0000015 magnetization 48.4471204
augmentation part 200.5019380 magnetization 32.9795070
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.699380 electrons x Angstroem
Tr[quadrupol] -14394.524419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014310 eV
added-field ion interaction 52.320895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97065E+00 rms(broyden)= 0.97062E+00
rms(prec ) = 0.10541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.6580 1.6580 0.7882 0.7882 0.8850 0.4100 0.3901 0.3901 0.1220 0.2606
0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.95876460
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399899.49807820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.34534908
PAW double counting = 62316.25467238 -60696.69797169
entropy T*S EENTRO = -0.00503142
eigenvalues EBANDS = -2542.27770601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80165953 eV
energy without entropy = -383.79662810 energy(sigma->0) = -383.79998238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.5706903E+01 (-0.1764115E+00)
number of electron 674.0000015 magnetization 46.5422324
augmentation part 200.1853708 magnetization 31.7212147
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.685051 electrons x Angstroem
Tr[quadrupol] -14395.259100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013730 eV
added-field ion interaction 36.941343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86329E+00 rms(broyden)= 0.86325E+00
rms(prec ) = 0.90633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.8886 1.8886 0.8847 0.6981 0.6981 0.6497 0.3759 0.3759 0.1220 0.2558
0.2497 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.57979289
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399943.53754279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.63769234
PAW double counting = 62195.74729673 -60574.20842555
entropy T*S EENTRO = -0.00458639
eigenvalues EBANDS = -2486.84113182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50856285 eV
energy without entropy = -389.50397647 energy(sigma->0) = -389.50703406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.2477847E+01 (-0.5557638E-01)
number of electron 674.0000015 magnetization 44.5905054
augmentation part 200.2242432 magnetization 30.1836314
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.789325 electrons x Angstroem
Tr[quadrupol] -14393.261888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018227 eV
added-field ion interaction 33.144061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61730E+00 rms(broyden)= 0.61729E+00
rms(prec ) = 0.62697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
1.9508 1.9508 0.9723 0.6892 0.6892 0.7506 0.4259 0.4259 0.3980 0.1220
0.2586 0.2472 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.77801338
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399907.64657652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.86989715
PAW double counting = 62179.66003234 -60558.53054227
entropy T*S EENTRO = -0.00450130
eigenvalues EBANDS = -2519.23107432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.98640980 eV
energy without entropy = -391.98190850 energy(sigma->0) = -391.98490937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.2559596E+01 (-0.5403619E-01)
number of electron 674.0000015 magnetization 42.4090652
augmentation part 200.3570674 magnetization 28.7627945
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.958744 electrons x Angstroem
Tr[quadrupol] -14391.314754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026891 eV
added-field ion interaction 54.560731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69708E+00 rms(broyden)= 0.69707E+00
rms(prec ) = 0.76785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.0420 2.0420 0.9196 0.9196 0.7497 0.7497 0.5079 0.4032 0.4032 0.1220
0.2698 0.2698 0.1947 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.18601899
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399850.69471771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06541122
PAW double counting = 62153.89376631 -60533.45109533
entropy T*S EENTRO = -0.00913039
eigenvalues EBANDS = -2597.65460081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.54600598 eV
energy without entropy = -394.53687559 energy(sigma->0) = -394.54296252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.2211473E+01 (-0.5279697E-01)
number of electron 674.0000015 magnetization 40.4326523
augmentation part 200.4476652 magnetization 27.6255506
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.068107 electrons x Angstroem
Tr[quadrupol] -14390.060062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033376 eV
added-field ion interaction 67.158136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75943E+00 rms(broyden)= 0.75942E+00
rms(prec ) = 0.88931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
2.1310 2.1310 0.9833 0.9833 0.7498 0.7498 0.4936 0.4936 0.3583 0.3583
0.1220 0.2804 0.2491 0.1942 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.77693974
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399813.44891699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.69377899
PAW double counting = 62096.73333613 -60476.41052653
entropy T*S EENTRO = -0.01255697
eigenvalues EBANDS = -2648.20787526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.75747915 eV
energy without entropy = -396.74492218 energy(sigma->0) = -396.75329349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.1619121E+01 (-0.3717932E-01)
number of electron 674.0000015 magnetization 36.0445382
augmentation part 200.4124999 magnetization 23.9289199
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.095412 electrons x Angstroem
Tr[quadrupol] -14390.091669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035105 eV
added-field ion interaction 72.143281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73933E+00 rms(broyden)= 0.73933E+00
rms(prec ) = 0.87275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.4705 2.4705 1.3210 1.3210 0.6901 0.6901 0.6524 0.6524 0.3985 0.3985
0.1220 0.3568 0.2574 0.2574 0.1945 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.76035620
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399810.33883564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72749437
PAW double counting = 62040.29853106 -60419.62531011
entropy T*S EENTRO = -0.01206855
eigenvalues EBANDS = -2657.30510895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.37659989 eV
energy without entropy = -398.36453134 energy(sigma->0) = -398.37257704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) :-0.4208788E+01 (-0.1476225E+00)
number of electron 674.0000015 magnetization 29.9674037
augmentation part 200.1827901 magnetization 19.4815558
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.980603 electrons x Angstroem
Tr[quadrupol] -14391.210557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028132 eV
added-field ion interaction 58.730472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66149E+00 rms(broyden)= 0.66148E+00
rms(prec ) = 0.77764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
3.8824 2.4090 1.4265 1.4265 0.6962 0.6962 0.6829 0.6829 0.4955 0.3942
0.3942 0.1220 0.3217 0.2576 0.2494 0.1948 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.35452037
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399844.04049950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.74784239
PAW double counting = 61942.99183705 -60321.40330380
entropy T*S EENTRO = -0.01736301
eigenvalues EBANDS = -2612.33676324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.58538801 eV
energy without entropy = -402.56802500 energy(sigma->0) = -402.57960034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13329
total energy-change (2. order) :-0.4957487E+01 (-0.2060296E+00)
number of electron 674.0000015 magnetization 26.1950617
augmentation part 200.0072884 magnetization 18.3128970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.800885 electrons x Angstroem
Tr[quadrupol] -14392.304427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018765 eV
added-field ion interaction 40.798091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70066E+00 rms(broyden)= 0.70064E+00
rms(prec ) = 0.83672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
4.9187 2.4192 1.4830 1.4830 0.7003 0.7003 0.6866 0.6866 0.4903 0.3892
0.3892 0.1220 0.3388 0.2585 0.2430 0.2366 0.1948 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.43150560
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399865.96152046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.00721959
PAW double counting = 61825.65455146 -60203.49895229
entropy T*S EENTRO = -0.02933888
eigenvalues EBANDS = -2574.26468171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54287495 eV
energy without entropy = -407.51353607 energy(sigma->0) = -407.53309532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12087
total energy-change (2. order) :-0.1972202E+01 (-0.6829521E-01)
number of electron 674.0000015 magnetization 25.1193343
augmentation part 199.9172620 magnetization 18.8758468
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.748766 electrons x Angstroem
Tr[quadrupol] -14394.824242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016402 eV
added-field ion interaction 64.951689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59101E+00 rms(broyden)= 0.59101E+00
rms(prec ) = 0.67355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
5.0550 2.4272 1.4959 1.4959 0.7005 0.7005 0.6839 0.6839 0.4436 0.3913
0.3913 0.3335 0.1220 0.2598 0.2388 0.1952 0.2073 0.1787 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.58746664
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399884.25201917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44034893
PAW double counting = 61749.60092785 -60127.07689173
entropy T*S EENTRO = -0.02631409
eigenvalues EBANDS = -2580.90693756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51507739 eV
energy without entropy = -409.48876330 energy(sigma->0) = -409.50630603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.7894170E+00 (-0.7473930E-02)
number of electron 674.0000015 magnetization 25.6893857
augmentation part 199.8906434 magnetization 19.9844101
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.739210 electrons x Angstroem
Tr[quadrupol] -14395.818346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015986 eV
added-field ion interaction 75.150345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56515E+00 rms(broyden)= 0.56515E+00
rms(prec ) = 0.63177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
5.0175 2.4145 1.4816 1.4816 0.7010 0.7010 0.6845 0.6845 0.3052 0.4785
0.3833 0.3833 0.3625 0.1220 0.2758 0.2587 0.2587 0.2032 0.1948 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.78653896
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399890.68642981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75804738
PAW double counting = 61731.04221109 -60108.42584327
entropy T*S EENTRO = -0.02506507
eigenvalues EBANDS = -2584.87229538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30449438 eV
energy without entropy = -410.27942931 energy(sigma->0) = -410.29613936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) : 0.2666123E+00 (-0.1638608E-02)
number of electron 674.0000015 magnetization 27.7335521
augmentation part 199.9047302 magnetization 21.7018121
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.782248 electrons x Angstroem
Tr[quadrupol] -14396.004248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017902 eV
added-field ion interaction 86.527580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53565E+00 rms(broyden)= 0.53565E+00
rms(prec ) = 0.58504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
4.9427 2.3295 1.3381 1.4454 1.4454 0.6991 0.6991 0.6989 0.6989 0.5257
0.5257 0.3908 0.3908 0.1220 0.3395 0.2984 0.2579 0.2465 0.1948 0.2043
0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.16185802
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399888.17146063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95084239
PAW double counting = 61737.59742191 -60115.00224729
entropy T*S EENTRO = -0.02781153
eigenvalues EBANDS = -2598.66482669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03788209 eV
energy without entropy = -410.01007056 energy(sigma->0) = -410.02861158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) : 0.8178218E+00 (-0.1158279E-01)
number of electron 674.0000015 magnetization 32.2306029
augmentation part 199.9475931 magnetization 24.9661661
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.884911 electrons x Angstroem
Tr[quadrupol] -14395.681465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022909 eV
added-field ion interaction 103.164012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50284E+00 rms(broyden)= 0.50284E+00
rms(prec ) = 0.54163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
4.8940 3.0414 2.2315 1.4040 1.4040 0.7011 0.7011 0.7278 0.7278 0.6860
0.6860 0.3931 0.3931 0.3891 0.1220 0.3180 0.2589 0.2560 0.2506 0.1948
0.2041 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.79328297
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399874.78465747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64798653
PAW double counting = 61768.39064175 -60145.95249267
entropy T*S EENTRO = -0.02841936
eigenvalues EBANDS = -2628.40474382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22006033 eV
energy without entropy = -409.19164097 energy(sigma->0) = -409.21058721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13708
total energy-change (2. order) : 0.1015329E+01 (-0.2687665E-01)
number of electron 674.0000015 magnetization 36.6253772
augmentation part 200.0220912 magnetization 27.0859284
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.962853 electrons x Angstroem
Tr[quadrupol] -14391.688133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027122 eV
added-field ion interaction 77.777026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68647E+00 rms(broyden)= 0.68646E+00
rms(prec ) = 0.82261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
4.9268 4.8605 2.3017 1.3936 1.3936 0.7010 0.7010 0.7794 0.7794 0.6912
0.6912 0.4690 0.3887 0.3887 0.1220 0.3187 0.3093 0.2562 0.2562 0.2381
0.1948 0.2040 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.40208380
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399838.08696394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91142543
PAW double counting = 61842.97054825 -60221.01836783
entropy T*S EENTRO = -0.01249305
eigenvalues EBANDS = -2639.48930552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.20473114 eV
energy without entropy = -408.19223809 energy(sigma->0) = -408.20056679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12725
total energy-change (2. order) : 0.1261106E+01 (-0.1438526E-01)
number of electron 674.0000015 magnetization 32.6906193
augmentation part 200.0090518 magnetization 22.1661041
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.039747 electrons x Angstroem
Tr[quadrupol] -14389.427179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031627 eV
added-field ion interaction 65.374989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79974E+00 rms(broyden)= 0.79973E+00
rms(prec ) = 0.90750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
5.4144 2.5024 2.2164 1.3857 1.3857 0.7377 0.7012 0.7012 0.8101 0.8101
0.6872 0.6872 0.5103 0.3883 0.3883 0.1220 0.3376 0.3065 0.2575 0.2535
0.2413 0.1948 0.2040 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.99554102
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399820.81015550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.46837631
PAW double counting = 61869.94779497 -60247.92706696
entropy T*S EENTRO = 0.00099118
eigenvalues EBANDS = -2644.73744818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.94362543 eV
energy without entropy = -406.94461661 energy(sigma->0) = -406.94395583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.1468450E+01 (-0.1315569E-01)
number of electron 674.0000015 magnetization 20.7027510
augmentation part 200.0133616 magnetization 10.9763482
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.892955 electrons x Angstroem
Tr[quadrupol] -14390.633900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023327 eV
added-field ion interaction 48.152535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75279E+00 rms(broyden)= 0.75279E+00
rms(prec ) = 0.89779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
7.9759 2.1409 1.8288 1.8288 1.4290 1.4290 0.9622 0.9622 0.6989 0.6989
0.6287 0.6287 0.6347 0.3879 0.3879 0.1220 0.3501 0.3140 0.2602 0.2514
0.2484 0.1948 0.2035 0.2109 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.78138687
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399839.49905954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95926436
PAW double counting = 61845.08141673 -60223.13473319
entropy T*S EENTRO = -0.00670346
eigenvalues EBANDS = -2608.71198884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41207534 eV
energy without entropy = -408.40537188 energy(sigma->0) = -408.40984085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15994
total energy-change (2. order) :-0.3652819E+01 (-0.2143963E+00)
number of electron 674.0000015 magnetization 11.0182222
augmentation part 199.9286367 magnetization 6.3535585
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.456047 electrons x Angstroem
Tr[quadrupol] -14397.593229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006085 eV
added-field ion interaction 36.838386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60888E+00 rms(broyden)= 0.60884E+00
rms(prec ) = 0.64940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
12.4663 1.9852 1.9852 2.0741 1.5637 1.5637 1.0616 1.0616 0.6983 0.6983
0.6472 0.6472 0.5204 0.5204 0.3885 0.3885 0.1220 0.3496 0.3130 0.2565
0.2565 0.2438 0.2039 0.1948 0.1752 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.48448141
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399921.59608911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43452309
PAW double counting = 61739.41727883 -60117.46893682
entropy T*S EENTRO = -0.02039823
eigenvalues EBANDS = -2515.43409502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06489411 eV
energy without entropy = -412.04449588 energy(sigma->0) = -412.05809470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15156
total energy-change (2. order) :-0.1882689E+01 (-0.6607536E-01)
number of electron 674.0000015 magnetization 5.5314859
augmentation part 199.8982990 magnetization 3.7669317
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.090111 electrons x Angstroem
Tr[quadrupol] -14402.354242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 8.085528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44993E+00 rms(broyden)= 0.44991E+00
rms(prec ) = 0.45843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
14.6964 1.8773 1.8773 2.0064 1.6977 1.6977 1.0571 1.0571 0.6984 0.6984
0.6539 0.6539 0.5200 0.5200 0.3882 0.3882 0.1220 0.3359 0.3359 0.2846
0.2559 0.2559 0.2419 0.2039 0.1949 0.1750 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.73747050
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399986.34847609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60120194
PAW double counting = 61672.48891739 -60050.52126138
entropy T*S EENTRO = 0.01179821
eigenvalues EBANDS = -2422.03557551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94758320 eV
energy without entropy = -413.95938141 energy(sigma->0) = -413.95151593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12922
total energy-change (2. order) :-0.1081880E+01 (-0.1758299E-01)
number of electron 674.0000015 magnetization 3.9911266
augmentation part 199.9071104 magnetization 2.9891940
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.234766 electrons x Angstroem
Tr[quadrupol] -14405.064656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001612 eV
added-field ion interaction -12.659722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29216E+00 rms(broyden)= 0.29215E+00
rms(prec ) = 0.30431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
15.7091 1.9638 1.8013 1.8013 1.7712 1.7712 1.0398 1.0398 0.6981 0.6981
0.6688 0.6688 0.5025 0.5025 0.3924 0.3924 0.3656 0.3656 0.1220 0.3232
0.3232 0.2567 0.2567 0.2435 0.2040 0.1948 0.1752 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99084492
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400018.90115112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51658391
PAW double counting = 61655.30972455 -60033.49261405
entropy T*S EENTRO = 0.01008680
eigenvalues EBANDS = -2368.58127980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02946306 eV
energy without entropy = -415.03954986 energy(sigma->0) = -415.03282533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.1068028E+00 (-0.2848110E-02)
number of electron 674.0000015 magnetization 3.6927619
augmentation part 199.9198187 magnetization 3.0328610
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.302511 electrons x Angstroem
Tr[quadrupol] -14406.090734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002677 eV
added-field ion interaction -11.799954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28435E+00 rms(broyden)= 0.28434E+00
rms(prec ) = 0.30142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
16.4240 1.8423 1.8423 1.8679 1.7838 1.7838 0.9856 0.9856 0.7802 0.7802
0.7104 0.7104 0.5739 0.5739 0.5173 0.5173 0.3893 0.3893 0.1220 0.3385
0.3138 0.2568 0.2568 0.2442 0.2093 0.2041 0.1948 0.1751 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.84954866
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400028.82982381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39098498
PAW double counting = 61661.91383759 -60040.24076239
entropy T*S EENTRO = 0.00825300
eigenvalues EBANDS = -2359.34664558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13626581 eV
energy without entropy = -415.14451881 energy(sigma->0) = -415.13901681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.1956462E+00 (-0.2587985E-02)
number of electron 674.0000015 magnetization 4.1951566
augmentation part 199.9378620 magnetization 3.6860386
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.270163 electrons x Angstroem
Tr[quadrupol] -14406.407996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002135 eV
added-field ion interaction -16.986754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32497E+00 rms(broyden)= 0.32497E+00
rms(prec ) = 0.38583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
17.3895 2.0324 2.0324 1.9289 1.9289 1.5903 1.2173 1.2173 0.8192 0.8192
0.6984 0.6984 0.6484 0.6484 0.5340 0.5340 0.3883 0.3883 0.1220 0.3255
0.3255 0.2807 0.2560 0.2560 0.2418 0.2039 0.1948 0.1893 0.1751 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.66329087
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400029.46345853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17450766
PAW double counting = 61685.79963182 -60064.35300537
entropy T*S EENTRO = 0.00689536
eigenvalues EBANDS = -2353.27811554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33191199 eV
energy without entropy = -415.33880735 energy(sigma->0) = -415.33421044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.4048532E+00 (-0.4800765E-02)
number of electron 674.0000015 magnetization 3.5145648
augmentation part 199.9555512 magnetization 2.9861807
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.201813 electrons x Angstroem
Tr[quadrupol] -14405.922631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001192 eV
added-field ion interaction -15.097694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30008E+00 rms(broyden)= 0.30008E+00
rms(prec ) = 0.37926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
19.0765 2.1429 2.1429 1.8812 1.8812 1.5174 1.3953 1.3953 0.8012 0.8012
0.6965 0.6965 0.6994 0.6994 0.5350 0.4858 0.4858 0.3876 0.3876 0.1220
0.3503 0.3121 0.2841 0.2562 0.2562 0.2427 0.2040 0.1948 0.1899 0.1752
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.55329449
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400015.33759084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63081938
PAW double counting = 61735.63410511 -60114.61019665
entropy T*S EENTRO = 0.00477786
eigenvalues EBANDS = -2368.73031626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73676519 eV
energy without entropy = -415.74154305 energy(sigma->0) = -415.73835781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.2122264E+00 (-0.2541258E-02)
number of electron 674.0000015 magnetization 2.1193582
augmentation part 199.9822573 magnetization 1.6757982
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.252897 electrons x Angstroem
Tr[quadrupol] -14405.904814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001871 eV
added-field ion interaction -12.128340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20449E+00 rms(broyden)= 0.20449E+00
rms(prec ) = 0.23769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
20.6128 2.2743 2.2743 1.7190 1.7190 1.4912 1.4912 1.5511 0.8723 0.8723
0.6980 0.6980 0.7034 0.7034 0.5270 0.5066 0.5066 0.3877 0.3877 0.1220
0.3735 0.3216 0.3216 0.2687 0.2555 0.2555 0.2418 0.2040 0.1948 0.1899
0.1751 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.52196907
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -400002.39232455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24616608
PAW double counting = 61743.14818958 -60122.31063337
entropy T*S EENTRO = 0.00382753
eigenvalues EBANDS = -2384.28452765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94899158 eV
energy without entropy = -415.95281911 energy(sigma->0) = -415.95026743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.2311410E+00 (-0.1472879E-02)
number of electron 674.0000015 magnetization 1.7309464
augmentation part 200.0197298 magnetization 1.5379097
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.256581 electrons x Angstroem
Tr[quadrupol] -14406.069799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001926 eV
added-field ion interaction -16.132761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18915E+00 rms(broyden)= 0.18915E+00
rms(prec ) = 0.23719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
21.5596 2.4157 2.4157 1.6840 1.6840 1.5810 1.5112 1.5112 0.9541 0.9541
0.7004 0.7004 0.7018 0.7018 0.5678 0.5678 0.5266 0.5266 0.3882 0.3882
0.1220 0.3307 0.3307 0.3059 0.2571 0.2571 0.2492 0.2416 0.2040 0.1948
0.1899 0.1751 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51749307
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399993.90052611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89641627
PAW double counting = 61729.82819209 -60109.05020077
entropy T*S EENTRO = 0.00412211
eigenvalues EBANDS = -2388.59397097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18013258 eV
energy without entropy = -416.18425469 energy(sigma->0) = -416.18150662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.7347380E-01 (-0.7940251E-03)
number of electron 674.0000015 magnetization 1.6686279
augmentation part 200.0487165 magnetization 1.5414541
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.218898 electrons x Angstroem
Tr[quadrupol] -14405.548577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -15.069608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18405E+00 rms(broyden)= 0.18405E+00
rms(prec ) = 0.23353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
21.8061 2.5021 2.5021 1.6784 1.6784 1.5680 1.5097 1.5097 0.9777 0.9777
0.7014 0.7014 0.7218 0.7218 0.6109 0.6109 0.5090 0.5090 0.3877 0.3877
0.3606 0.3606 0.1220 0.3108 0.2704 0.2558 0.2558 0.2432 0.2254 0.2040
0.1948 0.1899 0.1751 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.58116968
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399978.01859034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73194509
PAW double counting = 61729.82544473 -60109.13996819
entropy T*S EENTRO = 0.00324292
eigenvalues EBANDS = -2405.35519200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25360638 eV
energy without entropy = -416.25684929 energy(sigma->0) = -416.25468735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.5329868E-01 (-0.4772759E-03)
number of electron 674.0000015 magnetization 1.7681387
augmentation part 200.0671724 magnetization 1.6464111
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.178162 electrons x Angstroem
Tr[quadrupol] -14404.927971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction -12.796800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16147E+00 rms(broyden)= 0.16147E+00
rms(prec ) = 0.20426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
21.9160 2.5985 2.5985 1.6739 1.6739 1.5158 1.5158 1.5482 1.0044 1.0044
0.8281 0.8281 0.6987 0.6987 0.6564 0.6564 0.5296 0.4829 0.4829 0.3875
0.3875 0.1220 0.3473 0.3189 0.2980 0.2563 0.2563 0.2492 0.2412 0.2040
0.1948 0.1751 0.1900 0.1661 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.85445079
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399962.23640843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60706814
PAW double counting = 61732.80092297 -60112.18654241
entropy T*S EENTRO = 0.00349667
eigenvalues EBANDS = -2423.26823452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30690506 eV
energy without entropy = -416.31040173 energy(sigma->0) = -416.30807062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.1052633E+00 (-0.5038703E-03)
number of electron 674.0000015 magnetization 1.7458658
augmentation part 200.0837397 magnetization 1.5914026
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.123895 electrons x Angstroem
Tr[quadrupol] -14404.090525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -8.898940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13455E+00 rms(broyden)= 0.13455E+00
rms(prec ) = 0.16674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
22.0701 2.7666 2.7666 1.6908 1.6908 1.5410 1.4035 1.4035 1.1701 1.1701
0.9473 0.9473 0.6980 0.6980 0.6760 0.6760 0.5320 0.4994 0.4994 0.3877
0.3877 0.1220 0.3455 0.3316 0.3060 0.2856 0.2558 0.2558 0.2471 0.2414
0.2040 0.1948 0.1899 0.1751 0.1659 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.75279037
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399941.58419984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42429712
PAW double counting = 61736.72984407 -60116.16881148
entropy T*S EENTRO = 0.00278757
eigenvalues EBANDS = -2447.68721786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41216831 eV
energy without entropy = -416.41495588 energy(sigma->0) = -416.41309750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.1753749E+00 (-0.7572469E-03)
number of electron 674.0000015 magnetization 1.7592728
augmentation part 200.1065527 magnetization 1.5899135
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.034065 electrons x Angstroem
Tr[quadrupol] -14402.745171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.345134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10621E+00 rms(broyden)= 0.10621E+00
rms(prec ) = 0.12998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
22.1820 2.8971 2.8971 1.7067 1.7067 1.7037 1.3296 1.3296 1.3143 1.3143
0.9398 0.9398 0.6981 0.6981 0.6755 0.6755 0.5186 0.5186 0.5024 0.5024
0.3880 0.3880 0.1220 0.3431 0.3431 0.3105 0.2773 0.2558 0.2558 0.2435
0.2390 0.2040 0.1948 0.1899 0.1751 0.1660 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30701141
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399907.73017298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13229456
PAW double counting = 61739.62703155 -60119.09994872
entropy T*S EENTRO = 0.00288230
eigenvalues EBANDS = -2487.94498303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58754316 eV
energy without entropy = -416.59042546 energy(sigma->0) = -416.58850393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.1295824E+00 (-0.4381034E-03)
number of electron 674.0000015 magnetization 1.7674477
augmentation part 200.1204932 magnetization 1.5695693
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.041461 electrons x Angstroem
Tr[quadrupol] -14401.610742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.235806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87786E-01 rms(broyden)= 0.87785E-01
rms(prec ) = 0.10662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
22.3791 3.0426 3.0426 1.7223 1.7223 1.9072 1.4897 1.4897 1.3519 1.3519
0.8574 0.8574 0.6987 0.6987 0.7607 0.7607 0.6203 0.6203 0.5131 0.5131
0.3877 0.3877 0.3948 0.1220 0.3509 0.3153 0.3015 0.2672 0.2561 0.2561
0.2435 0.2381 0.2040 0.1948 0.1899 0.1751 0.1659 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88793564
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399882.69901328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92209556
PAW double counting = 61740.83441665 -60120.31881486
entropy T*S EENTRO = 0.00306990
eigenvalues EBANDS = -2517.46515691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71712557 eV
energy without entropy = -416.72019547 energy(sigma->0) = -416.71814887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12312
total energy-change (2. order) :-0.1499553E+00 (-0.9373078E-03)
number of electron 674.0000015 magnetization 1.6200245
augmentation part 200.1479438 magnetization 1.3602200
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.165751 electrons x Angstroem
Tr[quadrupol] -14399.680217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000804 eV
added-field ion interaction 8.443565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59384E-01 rms(broyden)= 0.59381E-01
rms(prec ) = 0.65907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
22.4456 3.1952 3.1952 1.7290 1.7290 1.9435 1.7431 1.7431 1.3678 1.3678
0.8770 0.8770 0.6987 0.6987 0.7554 0.7554 0.7167 0.7167 0.5166 0.5166
0.5175 0.3878 0.3878 0.1220 0.3427 0.3427 0.3118 0.3000 0.2630 0.2557
0.2557 0.2428 0.2379 0.2040 0.1948 0.1899 0.1751 0.1659 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.09494074
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399841.36315262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64300811
PAW double counting = 61742.53841426 -60122.05986487
entropy T*S EENTRO = 0.00292141
eigenvalues EBANDS = -2564.84168965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86708089 eV
energy without entropy = -416.87000230 energy(sigma->0) = -416.86805469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.6741325E-01 (-0.6595531E-03)
number of electron 674.0000015 magnetization 1.1315426
augmentation part 200.1635040 magnetization 0.8550212
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.270947 electrons x Angstroem
Tr[quadrupol] -14397.770574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction 7.335128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54078E-01 rms(broyden)= 0.54076E-01
rms(prec ) = 0.56572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
22.5535 4.4526 2.6568 2.6568 2.0107 1.7266 1.7266 1.6089 1.4119 1.4119
0.8883 0.8883 0.8452 0.8452 0.6986 0.6986 0.7293 0.7293 0.5473 0.5473
0.5016 0.3878 0.3878 0.1220 0.3739 0.3590 0.3200 0.3125 0.2824 0.2589
0.2547 0.2547 0.2425 0.2374 0.2040 0.1948 0.1899 0.1751 0.1659 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98516040
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399807.74470726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48513482
PAW double counting = 61747.00874383 -60126.57320621
entropy T*S EENTRO = 0.00293405
eigenvalues EBANDS = -2597.21689551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93449414 eV
energy without entropy = -416.93742819 energy(sigma->0) = -416.93547216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12619
total energy-change (2. order) :-0.3131796E-01 (-0.1118331E-02)
number of electron 674.0000015 magnetization 0.7452226
augmentation part 200.1765725 magnetization 0.5145000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.344309 electrons x Angstroem
Tr[quadrupol] -14396.416868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003468 eV
added-field ion interaction 24.730589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67644E-01 rms(broyden)= 0.67641E-01
rms(prec ) = 0.82579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
22.7785 6.5475 2.7423 2.7423 2.0585 1.7247 1.7247 1.4249 1.4249 1.1410
1.1410 0.9907 0.8630 0.8630 0.6987 0.6987 0.7122 0.7122 0.6077 0.6077
0.4925 0.4925 0.3878 0.3878 0.1220 0.3651 0.3437 0.3180 0.3024 0.2732
0.2557 0.2557 0.2502 0.2412 0.2382 0.2040 0.1948 0.1899 0.1751 0.1659
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.37930092
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399766.56103992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36099511
PAW double counting = 61755.71448611 -60135.34093218
entropy T*S EENTRO = 0.00239594
eigenvalues EBANDS = -2655.63935981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96581210 eV
energy without entropy = -416.96820804 energy(sigma->0) = -416.96661075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.5384373E-01 (-0.3716059E-03)
number of electron 674.0000015 magnetization 0.4959331
augmentation part 200.1817200 magnetization 0.3311228
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.391821 electrons x Angstroem
Tr[quadrupol] -14395.345171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004491 eV
added-field ion interaction 18.790803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42425E-01 rms(broyden)= 0.42423E-01
rms(prec ) = 0.47297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
23.0018 7.2631 2.7562 2.7562 2.1208 1.7236 1.7236 1.4575 1.4575 1.2203
1.2203 1.0249 0.8717 0.8717 0.6987 0.6987 0.6943 0.6943 0.6623 0.6236
0.4975 0.4975 0.4849 0.3878 0.3878 0.1220 0.3519 0.3519 0.3162 0.3025
0.2725 0.2559 0.2559 0.2486 0.2414 0.2379 0.2040 0.1948 0.1899 0.1751
0.1659 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.43849133
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399752.24878442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27976182
PAW double counting = 61759.24180675 -60138.89493204
entropy T*S EENTRO = 0.00229079
eigenvalues EBANDS = -2663.95663180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01965583 eV
energy without entropy = -417.02194662 energy(sigma->0) = -417.02041942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) :-0.6826069E-01 (-0.2442436E-03)
number of electron 674.0000015 magnetization 0.3078747
augmentation part 200.1784067 magnetization 0.2046587
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.378524 electrons x Angstroem
Tr[quadrupol] -14395.152620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004192 eV
added-field ion interaction 13.635625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30676E-01 rms(broyden)= 0.30676E-01
rms(prec ) = 0.33892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
23.1292 7.6953 2.6946 2.6946 2.2349 1.7216 1.7216 1.4751 1.4751 1.4186
1.4186 0.8941 0.8941 0.9532 0.9532 0.6987 0.6987 0.6990 0.6990 0.5892
0.5892 0.5173 0.5173 0.3878 0.3878 0.3844 0.1220 0.3498 0.3203 0.3203
0.2994 0.2706 0.2557 0.2557 0.2488 0.2413 0.2381 0.2040 0.1948 0.1899
0.1751 0.1659 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.28361284
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399752.98922920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21972726
PAW double counting = 61760.43982299 -60140.09906920
entropy T*S EENTRO = 0.00220685
eigenvalues EBANDS = -2658.06332980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08791652 eV
energy without entropy = -417.09012337 energy(sigma->0) = -417.08865213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11930
total energy-change (2. order) :-0.6124131E-01 (-0.4737442E-03)
number of electron 674.0000015 magnetization 0.1979848
augmentation part 200.1727696 magnetization 0.1537564
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.349165 electrons x Angstroem
Tr[quadrupol] -14395.124209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003567 eV
added-field ion interaction 10.494443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30437E-01 rms(broyden)= 0.30436E-01
rms(prec ) = 0.36459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
23.2129 9.0579 2.5490 2.5490 2.0644 2.0040 2.0040 1.7199 1.7199 1.3746
1.3746 1.0409 1.0409 0.8930 0.8930 0.6987 0.6987 0.7149 0.7149 0.5975
0.5975 0.5062 0.5062 0.4656 0.3877 0.3877 0.1220 0.3668 0.3286 0.3286
0.3004 0.3004 0.2701 0.2558 0.2558 0.2478 0.2413 0.2379 0.2040 0.1948
0.1899 0.1751 0.1659 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.14305585
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399755.98592181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17928294
PAW double counting = 61761.78426127 -60141.45226894
entropy T*S EENTRO = 0.00204935
eigenvalues EBANDS = -2651.93795821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14915782 eV
energy without entropy = -417.15120717 energy(sigma->0) = -417.14984094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11927
total energy-change (2. order) :-0.5804693E-01 (-0.4006216E-03)
number of electron 674.0000015 magnetization 0.1028124
augmentation part 200.1678028 magnetization 0.0859376
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.342756 electrons x Angstroem
Tr[quadrupol] -14395.387720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003437 eV
added-field ion interaction 22.573721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35704E-01 rms(broyden)= 0.35703E-01
rms(prec ) = 0.46214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
23.5469 8.1562 2.7901 1.8349 1.8349 1.9428 1.9428 1.8968 1.1963 1.1963
0.9422 0.9422 0.7286 0.7286 0.6939 0.6939 0.6303 0.5698 0.5698 0.4940
0.4940 0.1027 0.4218 0.3798 0.3374 0.3105 0.3105 0.1659 0.1682 0.1747
0.1899 0.1962 0.2040 0.2797 0.2736 0.2651 0.2374 0.2547 0.2422 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.22246373
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399752.70908754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13103459
PAW double counting = 61762.43565774 -60142.09851745
entropy T*S EENTRO = 0.00203581
eigenvalues EBANDS = -2667.30913337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20720476 eV
energy without entropy = -417.20924056 energy(sigma->0) = -417.20788336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) : 0.1245846E-01 (-0.1356603E-03)
number of electron 674.0000015 magnetization 0.1208103
augmentation part 200.1561994 magnetization 0.1235580
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.305897 electrons x Angstroem
Tr[quadrupol] -14396.009906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002738 eV
added-field ion interaction 25.622336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22192E-01 rms(broyden)= 0.22191E-01
rms(prec ) = 0.30882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
23.4661 9.3472 2.8285 2.2448 2.2448 1.8585 1.8585 1.2608 1.2608 1.3179
0.9386 0.9386 0.7962 0.7962 0.7532 0.6494 0.6494 0.6069 0.6069 0.5490
0.5490 0.5222 0.1011 0.3818 0.3689 0.3280 0.3072 0.3072 0.1659 0.1682
0.1748 0.1898 0.1963 0.2040 0.2774 0.2711 0.2373 0.2422 0.2547 0.2512
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.27177808
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399763.44059671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18615454
PAW double counting = 61755.39045429 -60134.97928999
entropy T*S EENTRO = 0.00227304
eigenvalues EBANDS = -2659.74386127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19474630 eV
energy without entropy = -417.19701933 energy(sigma->0) = -417.19550398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.4866385E-01 (-0.1023587E-03)
number of electron 674.0000015 magnetization 0.0228253
augmentation part 200.1505463 magnetization 0.0160267
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.296226 electrons x Angstroem
Tr[quadrupol] -14396.052292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002567 eV
added-field ion interaction 26.579960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18647E-01 rms(broyden)= 0.18646E-01
rms(prec ) = 0.26507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
23.5810 9.9818 2.8429 2.3566 2.3566 1.8576 1.8576 1.3574 1.3574 1.2040
1.2040 0.9297 0.9297 0.7697 0.7697 0.6216 0.6216 0.6922 0.5745 0.5745
0.5923 0.4985 0.1005 0.4222 0.3776 0.3577 0.3139 0.3139 0.3063 0.1659
0.1682 0.1748 0.1898 0.1964 0.2039 0.2777 0.2713 0.2546 0.2374 0.2493
0.2422 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.22957290
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399764.26915183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14859017
PAW double counting = 61754.33736958 -60133.90104352
entropy T*S EENTRO = 0.00228129
eigenvalues EBANDS = -2659.90937046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24341015 eV
energy without entropy = -417.24569144 energy(sigma->0) = -417.24417058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4153380E-01 (-0.5792758E-04)
number of electron 674.0000015 magnetization -0.0662674
augmentation part 200.1483728 magnetization -0.0577982
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.278453 electrons x Angstroem
Tr[quadrupol] -14396.177747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction 25.815988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13464E-01 rms(broyden)= 0.13464E-01
rms(prec ) = 0.19885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
23.7267 10.4058 2.8383 2.4403 2.4403 1.8439 1.8439 1.3933 1.3933 1.2732
1.2732 0.9389 0.9389 0.8183 0.8183 0.6580 0.6580 0.6726 0.6726 0.5412
0.5412 0.5481 0.5481 0.1000 0.3944 0.3732 0.3629 0.3128 0.3128 0.3041
0.1659 0.1682 0.1749 0.1898 0.1964 0.2039 0.2770 0.2546 0.2374 0.2495
0.2422 0.2436 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.46589900
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399767.03587609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11245767
PAW double counting = 61752.02609016 -60131.57512735
entropy T*S EENTRO = 0.00231625
eigenvalues EBANDS = -2656.39904532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28494395 eV
energy without entropy = -417.28726020 energy(sigma->0) = -417.28571603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.2729044E-01 (-0.3102134E-04)
number of electron 674.0000015 magnetization -0.0767520
augmentation part 200.1521472 magnetization -0.0513861
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.266666 electrons x Angstroem
Tr[quadrupol] -14396.236622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002080 eV
added-field ion interaction 24.723149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11892E-01 rms(broyden)= 0.11892E-01
rms(prec ) = 0.16921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
23.6830 11.1669 2.7593 2.7593 2.5589 1.8424 1.8424 1.5216 1.5216 1.3433
1.3433 0.9459 0.9459 0.8683 0.8683 0.7411 0.7411 0.6113 0.6113 0.6126
0.6126 0.5377 0.5377 0.4599 0.0997 0.3792 0.3792 0.3413 0.3102 0.3102
0.3038 0.1659 0.1682 0.1749 0.1898 0.1964 0.2039 0.2775 0.2712 0.2545
0.2374 0.2494 0.2421 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.37324865
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399768.23369323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08162300
PAW double counting = 61749.67294975 -60129.22376540
entropy T*S EENTRO = 0.00238222
eigenvalues EBANDS = -2654.10332110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31223439 eV
energy without entropy = -417.31461661 energy(sigma->0) = -417.31302846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.2094599E-01 (-0.3289438E-04)
number of electron 674.0000015 magnetization 0.0008701
augmentation part 200.1546740 magnetization 0.0260372
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.254274 electrons x Angstroem
Tr[quadrupol] -14396.275461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001892 eV
added-field ion interaction 22.815678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91823E-02 rms(broyden)= 0.91820E-02
rms(prec ) = 0.12366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
20.2630 8.1065 2.7806 2.7806 2.3038 1.7168 1.7168 1.5736 1.5736 1.4221
0.9855 0.7142 0.7142 0.7634 0.7634 0.6435 0.6435 0.6268 0.5708 0.5153
0.5153 0.1181 0.3921 0.3991 0.3587 0.3270 0.3092 0.3092 0.1659 0.1683
0.1751 0.2045 0.1899 0.2939 0.2714 0.2318 0.2512 0.2483 0.2435 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.46596618
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399770.16792282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06140996
PAW double counting = 61748.47036744 -60128.02417185
entropy T*S EENTRO = 0.00246238
eigenvalues EBANDS = -2650.25963341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33318038 eV
energy without entropy = -417.33564276 energy(sigma->0) = -417.33400117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.4303678E-02 (-0.1250832E-04)
number of electron 674.0000015 magnetization -0.0171498
augmentation part 200.1547310 magnetization -0.0108091
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.251402 electrons x Angstroem
Tr[quadrupol] -14396.416966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001849 eV
added-field ion interaction 23.308042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49196E-02 rms(broyden)= 0.49192E-02
rms(prec ) = 0.62575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
20.2715 9.0200 2.8614 2.8614 2.2212 1.7329 1.7329 1.5674 1.5674 1.2651
1.2651 0.7266 0.7266 0.7838 0.7838 0.6188 0.6188 0.6299 0.5703 0.5128
0.5128 0.5087 0.0985 0.3954 0.3785 0.3574 0.3189 0.3095 0.3067 0.1754
0.1659 0.1682 0.1899 0.2047 0.2866 0.2714 0.2312 0.2508 0.2476 0.2435
0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.95837240
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399771.98417154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06910892
PAW double counting = 61749.20088801 -60128.76004094
entropy T*S EENTRO = 0.00243380
eigenvalues EBANDS = -2648.93380908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32887670 eV
energy without entropy = -417.33131049 energy(sigma->0) = -417.32968796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8606
total energy-change (2. order) :-0.6386176E-02 (-0.5997731E-05)
number of electron 674.0000015 magnetization -0.0397203
augmentation part 200.1536861 magnetization -0.0319876
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.247670 electrons x Angstroem
Tr[quadrupol] -14396.432222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001795 eV
added-field ion interaction 22.962000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42398E-02 rms(broyden)= 0.42397E-02
rms(prec ) = 0.55963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
20.4080 9.5254 2.9867 2.9867 1.7423 1.7423 2.1736 1.5015 1.5015 1.4960
1.4960 0.8087 0.8087 0.7122 0.7122 0.6421 0.6421 0.6658 0.6658 0.5805
0.5355 0.5213 0.0984 0.4083 0.3832 0.3661 0.1659 0.1752 0.1682 0.3342
0.3207 0.3018 0.3018 0.1899 0.2041 0.2198 0.2705 0.2668 0.2375 0.2515
0.2477 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.61238495
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399772.71079268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06577164
PAW double counting = 61749.54627549 -60129.10494669
entropy T*S EENTRO = 0.00236612
eigenvalues EBANDS = -2647.86466344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33526287 eV
energy without entropy = -417.33762899 energy(sigma->0) = -417.33605158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8873
total energy-change (2. order) :-0.4277184E-02 (-0.8448189E-05)
number of electron 674.0000015 magnetization -0.0331463
augmentation part 200.1540199 magnetization -0.0203605
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.242208 electrons x Angstroem
Tr[quadrupol] -14396.492490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001716 eV
added-field ion interaction 22.455649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28748E-02 rms(broyden)= 0.28744E-02
rms(prec ) = 0.30927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
20.4134 10.0306 3.0010 3.0010 1.7339 1.7339 2.2087 1.5969 1.5969 1.5180
1.5180 0.8706 0.8706 0.7417 0.7417 0.6922 0.6922 0.6410 0.6410 0.6304
0.5529 0.4946 0.0994 0.4505 0.4013 0.3864 0.3617 0.1658 0.1682 0.1752
0.1899 0.2030 0.2144 0.3199 0.3199 0.3074 0.2946 0.2716 0.2372 0.2541
0.2436 0.2476 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.10611225
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399773.98335856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06376591
PAW double counting = 61749.20253722 -60128.75946789
entropy T*S EENTRO = 0.00243874
eigenvalues EBANDS = -2646.08990946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33954006 eV
energy without entropy = -417.34197880 energy(sigma->0) = -417.34035297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7965
total energy-change (2. order) :-0.1832374E-02 (-0.3876106E-05)
number of electron 674.0000015 magnetization -0.0149434
augmentation part 200.1539824 magnetization -0.0041787
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.239539 electrons x Angstroem
Tr[quadrupol] -14396.515392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001679 eV
added-field ion interaction 22.208141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22013E-02 rms(broyden)= 0.22011E-02
rms(prec ) = 0.24256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
20.5931 10.6207 2.9961 2.9961 2.3885 1.6884 1.6884 1.6691 1.6691 1.5445
1.5445 0.9828 0.9828 0.7798 0.7798 0.7138 0.7138 0.6761 0.6323 0.6323
0.5542 0.4905 0.4905 0.1053 0.4155 0.3929 0.3647 0.3547 0.1658 0.1682
0.1753 0.3158 0.3158 0.3063 0.1899 0.2030 0.2136 0.2915 0.2716 0.2373
0.2554 0.2513 0.2479 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.85864216
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399774.54340751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06369277
PAW double counting = 61749.22640962 -60128.78258874
entropy T*S EENTRO = 0.00244749
eigenvalues EBANDS = -2645.28490994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34137243 eV
energy without entropy = -417.34381992 energy(sigma->0) = -417.34218826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7629
total energy-change (2. order) :-0.1150724E-02 (-0.2944694E-05)
number of electron 674.0000015 magnetization -0.0008908
augmentation part 200.1535749 magnetization 0.0046382
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.237768 electrons x Angstroem
Tr[quadrupol] -14396.487292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001654 eV
added-field ion interaction 21.334592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16440E-02 rms(broyden)= 0.16437E-02
rms(prec ) = 0.20254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
14.3760 10.4059 3.2420 2.2276 2.2276 2.2425 2.2425 1.4836 1.4836 1.1334
0.9541 0.8102 0.8102 0.8047 0.7151 0.6657 0.6129 0.5381 0.5381 0.5271
0.0808 0.4751 0.3977 0.3604 0.3604 0.1658 0.1682 0.1753 0.1901 0.2181
0.3190 0.3190 0.2346 0.2596 0.2433 0.2484 0.2484 0.2718 0.2941 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.98511807
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399774.88220646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06432046
PAW double counting = 61749.41364384 -60128.96875405
entropy T*S EENTRO = 0.00243133
eigenvalues EBANDS = -2644.07541807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34252316 eV
energy without entropy = -417.34495448 energy(sigma->0) = -417.34333360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7151
total energy-change (2. order) :-0.6908953E-03 (-0.1855834E-05)
number of electron 674.0000015 magnetization 0.0006080
augmentation part 200.1533807 magnetization 0.0026709
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.235623 electrons x Angstroem
Tr[quadrupol] -14396.473212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction 20.439118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13615E-02 rms(broyden)= 0.13613E-02
rms(prec ) = 0.17549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
14.2975 10.5514 3.5957 2.3153 2.3153 2.2025 2.2025 1.4970 1.4970 1.1139
1.1139 0.8059 0.8059 0.7959 0.7095 0.6587 0.6373 0.6373 0.5320 0.5320
0.5291 0.0808 0.4473 0.3965 0.3617 0.3617 0.1658 0.1682 0.1753 0.1902
0.3160 0.3160 0.2171 0.2911 0.2715 0.2668 0.2345 0.2572 0.2433 0.2483
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08967377
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399775.42851547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06489110
PAW double counting = 61749.49188386 -60129.04662527
entropy T*S EENTRO = 0.00242770
eigenvalues EBANDS = -2642.63529148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34321405 eV
energy without entropy = -417.34564175 energy(sigma->0) = -417.34402328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6021
total energy-change (2. order) :-0.4341001E-03 (-0.7984293E-06)
number of electron 674.0000015 magnetization -0.0057270
augmentation part 200.1534631 magnetization -0.0044646
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.233935 electrons x Angstroem
Tr[quadrupol] -14396.492495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction 20.292662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79814E-03 rms(broyden)= 0.79771E-03
rms(prec ) = 0.10264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
14.5013 10.5704 3.8784 2.4046 2.4046 2.1982 2.1982 1.4696 1.4696 1.5082
1.2488 0.8004 0.8004 0.8293 0.8293 0.7173 0.6790 0.6790 0.5340 0.5340
0.5392 0.0814 0.4732 0.3945 0.3682 0.3682 0.3523 0.1659 0.1682 0.1754
0.1901 0.2143 0.3172 0.3048 0.2911 0.2720 0.2619 0.2345 0.2502 0.2502
0.2437 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.94324050
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399775.82820322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06506438
PAW double counting = 61749.56067030 -60129.11629597
entropy T*S EENTRO = 0.00242120
eigenvalues EBANDS = -2642.08888707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34364815 eV
energy without entropy = -417.34606935 energy(sigma->0) = -417.34445522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5745
total energy-change (2. order) :-0.4741330E-03 (-0.6890150E-06)
number of electron 674.0000015 magnetization -0.0064397
augmentation part 200.1535238 magnetization -0.0044125
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.232616 electrons x Angstroem
Tr[quadrupol] -14396.436060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction 18.790173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73813E-03 rms(broyden)= 0.73770E-03
rms(prec ) = 0.97126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
14.5178 10.7603 3.9498 2.5440 2.5440 2.1621 2.1621 1.4809 1.4809 1.6616
1.2216 0.8121 0.8121 0.8507 0.8507 0.7183 0.6743 0.6743 0.5357 0.5357
0.5550 0.0818 0.4822 0.4400 0.3944 0.3660 0.3660 0.1659 0.1682 0.1753
0.3442 0.1901 0.2140 0.3178 0.3011 0.2899 0.2721 0.2345 0.2597 0.2436
0.2455 0.2517 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.44077000
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.07896661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06470690
PAW double counting = 61749.57655730 -60129.13291710
entropy T*S EENTRO = 0.00242825
eigenvalues EBANDS = -2640.33504276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34412228 eV
energy without entropy = -417.34655053 energy(sigma->0) = -417.34493170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) :-0.1691806E-03 (-0.2256033E-06)
number of electron 674.0000015 magnetization -0.0032490
augmentation part 200.1535718 magnetization -0.0012115
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.232190 electrons x Angstroem
Tr[quadrupol] -14396.405413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction 18.062975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77643E-03 rms(broyden)= 0.77603E-03
rms(prec ) = 0.10539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
14.5409 10.9179 4.0811 2.6099 2.6099 2.1672 2.1672 1.4784 1.4784 1.6044
1.1910 1.1497 0.8089 0.8089 0.7358 0.7358 0.7450 0.7450 0.7025 0.5283
0.5283 0.0800 0.5361 0.4685 0.3923 0.3784 0.3632 0.3632 0.1658 0.1682
0.1750 0.1901 0.2116 0.3310 0.3156 0.3020 0.2882 0.2721 0.2596 0.2345
0.2494 0.2494 0.2439 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.71357764
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.15551199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06463212
PAW double counting = 61749.59929984 -60129.15613623
entropy T*S EENTRO = 0.00242480
eigenvalues EBANDS = -2639.53091938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34429146 eV
energy without entropy = -417.34671627 energy(sigma->0) = -417.34509973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.1233904E-03 (-0.1591025E-06)
number of electron 674.0000015 magnetization -0.0007937
augmentation part 200.1535869 magnetization 0.0005758
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.231779 electrons x Angstroem
Tr[quadrupol] -14396.376119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction 17.339457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47852E-03 rms(broyden)= 0.47787E-03
rms(prec ) = 0.64395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
11.2663 9.2680 4.1661 2.5287 2.2298 2.0175 1.8845 1.8845 1.1719 0.9389
0.9389 0.8140 0.8140 0.9252 0.7622 0.7622 0.6536 0.6536 0.0752 0.5405
0.5270 0.5048 0.4362 0.3908 0.3782 0.1659 0.1679 0.1898 0.3485 0.3254
0.3174 0.2102 0.2970 0.2838 0.2726 0.2325 0.2537 0.2397 0.2453 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.99006472
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.26026787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06466794
PAW double counting = 61749.58219821 -60129.13915303
entropy T*S EENTRO = 0.00243070
eigenvalues EBANDS = -2638.70269726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34441485 eV
energy without entropy = -417.34684555 energy(sigma->0) = -417.34522509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3713
total energy-change (2. order) :-0.7404121E-04 (-0.1201428E-06)
number of electron 674.0000015 magnetization -0.0025577
augmentation part 200.1535576 magnetization -0.0018000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.231238 electrons x Angstroem
Tr[quadrupol] -14396.314833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001564 eV
added-field ion interaction 15.919112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18499E-03 rms(broyden)= 0.18329E-03
rms(prec ) = 0.21302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
11.2748 9.1898 4.2929 2.4142 2.2536 2.2536 1.8835 1.8835 1.2910 0.9558
0.9558 0.8195 0.8195 0.9163 0.7758 0.7758 0.6381 0.6381 0.6463 0.0755
0.5466 0.5466 0.4334 0.4162 0.3958 0.3788 0.1659 0.1678 0.1898 0.3419
0.3156 0.3156 0.2118 0.2947 0.2734 0.2800 0.2323 0.2538 0.2393 0.2453
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.56972695
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.43322226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06492219
PAW double counting = 61749.58229797 -60129.13953157
entropy T*S EENTRO = 0.00242838
eigenvalues EBANDS = -2637.10945229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34448890 eV
energy without entropy = -417.34691728 energy(sigma->0) = -417.34529836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.6451879E-04 (-0.5487625E-07)
number of electron 674.0000015 magnetization -0.0030092
augmentation part 200.1535705 magnetization -0.0019967
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.230829 electrons x Angstroem
Tr[quadrupol] -14396.458108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 18.645858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25675E-03 rms(broyden)= 0.25556E-03
rms(prec ) = 0.32021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
11.2794 9.1546 4.9223 2.6553 2.6553 2.1168 1.7771 1.7771 1.8036 0.8661
0.8661 0.8263 0.8263 0.9156 0.8627 0.7721 0.7721 0.6626 0.6626 0.6037
0.0745 0.5158 0.5158 0.4601 0.3886 0.3841 0.1658 0.1678 0.1900 0.3533
0.2089 0.3275 0.3139 0.3139 0.2950 0.2784 0.2718 0.2294 0.2539 0.2402
0.2452 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.29647888
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.48556725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06483561
PAW double counting = 61749.52958235 -60129.08686341
entropy T*S EENTRO = 0.00242908
eigenvalues EBANDS = -2639.78379042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34455341 eV
energy without entropy = -417.34698250 energy(sigma->0) = -417.34536311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.3056286E-04 (-0.8172231E-07)
number of electron 674.0000015 magnetization -0.0019899
augmentation part 200.1536003 magnetization -0.0009705
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.230711 electrons x Angstroem
Tr[quadrupol] -14396.078396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001557 eV
added-field ion interaction 11.064355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21222E-03 rms(broyden)= 0.21076E-03
rms(prec ) = 0.22833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
11.3500 9.0410 4.9147 2.7557 2.7557 2.1197 1.7777 1.7777 1.7964 0.9013
0.9013 0.8217 0.8217 0.9526 0.9262 0.7573 0.7573 0.6598 0.6598 0.5853
0.5853 0.0714 0.5248 0.4775 0.4319 0.3910 0.1658 0.1677 0.3637 0.1896
0.1998 0.3413 0.3185 0.3185 0.2155 0.2961 0.2818 0.2756 0.2368 0.2645
0.2541 0.2443 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71497794
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.55502173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06487198
PAW double counting = 61749.50212933 -60129.05944173
entropy T*S EENTRO = 0.00242848
eigenvalues EBANDS = -2632.13286998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34458398 eV
energy without entropy = -417.34701246 energy(sigma->0) = -417.34539347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1475195E-04 (-0.8462812E-08)
number of electron 674.0000015 magnetization -0.0023183
augmentation part 200.1535878 magnetization -0.0015452
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.230677 electrons x Angstroem
Tr[quadrupol] -14395.903605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001557 eV
added-field ion interaction 7.621439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13856E-03 rms(broyden)= 0.13633E-03
rms(prec ) = 0.16203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
11.5839 9.1905 5.0354 3.4998 2.5610 2.1205 1.8684 1.7481 1.7481 0.9476
0.9476 0.9911 0.9911 0.8234 0.8234 0.7801 0.7801 0.7094 0.7094 0.6283
0.6283 0.0693 0.5256 0.5256 0.4349 0.4349 0.3917 0.3682 0.1658 0.1676
0.1900 0.1930 0.3414 0.2126 0.3172 0.3172 0.2943 0.2797 0.2761 0.2365
0.2615 0.2543 0.2435 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27206212
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.54382004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06486431
PAW double counting = 61749.50521291 -60129.06242803
entropy T*S EENTRO = 0.00242873
eigenvalues EBANDS = -2628.70126047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34459873 eV
energy without entropy = -417.34702746 energy(sigma->0) = -417.34540831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2458
total energy-change (2. order) :-0.2720648E-04 (-0.1114740E-07)
number of electron 674.0000015 magnetization -0.0004697
augmentation part 200.1535797 magnetization 0.0002987
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.230437 electrons x Angstroem
Tr[quadrupol] -14395.869639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001554 eV
added-field ion interaction 6.925972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25815E-03 rms(broyden)= 0.25696E-03
rms(prec ) = 0.36678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
10.4093 6.1179 4.2190 3.3445 2.2771 1.8808 1.8808 1.7140 1.5426 1.1207
1.0396 0.8416 0.8416 0.7649 0.7649 0.6748 0.6480 0.0412 0.5856 0.4943
0.4274 0.4274 0.4117 0.4117 0.1658 0.1679 0.1843 0.3587 0.3587 0.3391
0.2135 0.3125 0.3019 0.2798 0.2798 0.2410 0.2410 0.2551 0.2506 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57659824
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.54656290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06482346
PAW double counting = 61749.49551247 -60129.05260486
entropy T*S EENTRO = 0.00242791
eigenvalues EBANDS = -2628.00316199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34462594 eV
energy without entropy = -417.34705385 energy(sigma->0) = -417.34543524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2849
total energy-change (2. order) :-0.9576834E-06 (-0.2568599E-07)
number of electron 674.0000015 magnetization -0.0004697
augmentation part 200.1535797 magnetization 0.0002987
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.230136 electrons x Angstroem
Tr[quadrupol] -14395.873032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001549 eV
added-field ion interaction 6.916931 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.56756145
Ewald energy TEWEN = 349949.16770842
-Hartree energ DENC = -399776.60391773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06496551
PAW double counting = 61749.49868271 -60129.05571289
entropy T*S EENTRO = 0.00242755
eigenvalues EBANDS = -2627.93697522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34462689 eV
energy without entropy = -417.34705444 energy(sigma->0) = -417.34543608
--------------------------------------------------------------------------------------------------------
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 -74.0107 2 -74.0094 3 -74.0116 4 -74.0077 5 -74.0050
6 -73.9899 7 -74.0079 8 -74.0049 9 -73.9913 10 -74.0056
11 -74.0082 12 -74.0068 13 -73.9908 14 -74.0048 15 -74.0050
16 -73.9893 17 -74.5184 18 -74.5110 19 -74.5192 20 -74.5032
21 -74.5167 22 -74.5039 23 -74.5124 24 -74.4828 25 -74.5174
26 -74.5199 27 -74.5050 28 -74.4894 29 -74.5321 30 -74.5270
31 -74.4853 32 -74.5278 33 -74.4866 34 -74.4795 35 -74.5008
36 -74.4906 37 -74.4878 38 -74.4933 39 -74.4941 40 -74.4876
41 -74.4881 42 -74.4966 43 -74.4941 44 -74.4932 45 -74.4914
46 -74.4973 47 -74.4933 48 -74.4856 49 -74.0268 50 -73.9612
51 -74.2963 52 -73.9691 53 -73.9633 54 -73.9835 55 -73.9579
56 -73.9989 57 -73.9625 58 -73.9632 59 -73.9795 60 -73.9932
61 -73.9924 62 -73.9769 63 -73.9997 64 -73.9920 65 -41.4909
66 -41.3551 67 -40.1625 68 -40.7978 69 -78.1540 70 -77.3346
71 -75.6737 72 -75.9280 73 -94.2476
E-fermi : -0.3232 XC(G=0): -5.1570 alpha+bet : -5.3735
Fermi energy: -0.3231840823
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9721 1.00000
2 -22.2129 1.00000
3 -21.7005 1.00000
4 -20.0023 1.00000
5 -10.5538 1.00000
6 -10.2419 1.00000
7 -9.9504 1.00000
8 -9.7453 1.00000
9 -8.5926 1.00000
10 -8.1202 1.00000
11 -8.1152 1.00000
12 -8.1145 1.00000
13 -8.1111 1.00000
14 -8.1042 1.00000
15 -8.1035 1.00000
16 -7.7073 1.00000
17 -7.4626 1.00000
18 -7.4165 1.00000
19 -7.2024 1.00000
20 -7.1802 1.00000
21 -7.1762 1.00000
22 -7.1079 1.00000
23 -7.0372 1.00000
24 -7.0338 1.00000
25 -7.0328 1.00000
26 -7.0227 1.00000
27 -7.0211 1.00000
28 -7.0199 1.00000
29 -7.0178 1.00000
30 -7.0167 1.00000
31 -6.8250 1.00000
32 -6.5750 1.00000
33 -6.5721 1.00000
34 -6.5625 1.00000
35 -6.2787 1.00000
36 -6.2732 1.00000
37 -6.2726 1.00000
38 -6.2698 1.00000
39 -6.2691 1.00000
40 -6.2675 1.00000
41 -6.2665 1.00000
42 -6.2631 1.00000
43 -6.2629 1.00000
44 -6.2603 1.00000
45 -6.2602 1.00000
46 -6.2586 1.00000
47 -6.2561 1.00000
48 -6.2556 1.00000
49 -6.2509 1.00000
50 -6.1724 1.00000
51 -6.1683 1.00000
52 -6.1649 1.00000
53 -6.1276 1.00000
54 -6.1226 1.00000
55 -6.1117 1.00000
56 -6.1076 1.00000
57 -6.1040 1.00000
58 -6.1005 1.00000
59 -6.0058 1.00000
60 -5.9467 1.00000
61 -5.9114 1.00000
62 -5.9072 1.00000
63 -5.9059 1.00000
64 -5.9007 1.00000
65 -5.8941 1.00000
66 -5.8673 1.00000
67 -5.7936 1.00000
68 -5.7855 1.00000
69 -5.7846 1.00000
70 -5.7817 1.00000
71 -5.7793 1.00000
72 -5.7779 1.00000
73 -5.6947 1.00000
74 -5.4401 1.00000
75 -5.4338 1.00000
76 -5.4316 1.00000
77 -5.4302 1.00000
78 -5.4290 1.00000
79 -5.4263 1.00000
80 -5.3661 1.00000
81 -5.3447 1.00000
82 -5.3397 1.00000
83 -5.2854 1.00000
84 -5.2786 1.00000
85 -5.2751 1.00000
86 -5.2750 1.00000
87 -5.2743 1.00000
88 -5.2516 1.00000
89 -5.2394 1.00000
90 -5.2386 1.00000
91 -5.2345 1.00000
92 -5.2315 1.00000
93 -5.2271 1.00000
94 -5.2240 1.00000
95 -4.9482 1.00000
96 -4.8414 1.00000
97 -4.8294 1.00000
98 -4.8266 1.00000
99 -4.8230 1.00000
100 -4.8176 1.00000
101 -4.7934 1.00000
102 -4.7754 1.00000
103 -4.7743 1.00000
104 -4.7688 1.00000
105 -4.7670 1.00000
106 -4.7642 1.00000
107 -4.7636 1.00000
108 -4.7616 1.00000
109 -4.7573 1.00000
110 -4.7570 1.00000
111 -4.7537 1.00000
112 -4.7492 1.00000
113 -4.7039 1.00000
114 -4.6284 1.00000
115 -4.6234 1.00000
116 -4.6194 1.00000
117 -4.6168 1.00000
118 -4.6149 1.00000
119 -4.5492 1.00000
120 -4.3490 1.00000
121 -4.3387 1.00000
122 -4.3354 1.00000
123 -4.3319 1.00000
124 -4.3273 1.00000
125 -4.3251 1.00000
126 -4.3228 1.00000
127 -4.3203 1.00000
128 -4.2928 1.00000
129 -4.2366 1.00000
130 -4.2341 1.00000
131 -4.2242 1.00000
132 -4.2076 1.00000
133 -4.1845 1.00000
134 -4.1764 1.00000
135 -4.1699 1.00000
136 -4.1670 1.00000
137 -4.1643 1.00000
138 -4.1603 1.00000
139 -4.1162 1.00000
140 -4.0267 1.00000
141 -4.0204 1.00000
142 -4.0154 1.00000
143 -4.0133 1.00000
144 -4.0112 1.00000
145 -4.0069 1.00000
146 -4.0029 1.00000
147 -3.9983 1.00000
148 -3.9827 1.00000
149 -3.8955 1.00000
150 -3.8934 1.00000
151 -3.7959 1.00000
152 -3.7921 1.00000
153 -3.7878 1.00000
154 -3.7855 1.00000
155 -3.7812 1.00000
156 -3.7654 1.00000
157 -3.7138 1.00000
158 -3.7067 1.00000
159 -3.7031 1.00000
160 -3.5562 1.00000
161 -3.5417 1.00000
162 -3.5412 1.00000
163 -3.5387 1.00000
164 -3.5360 1.00000
165 -3.5274 1.00000
166 -3.4637 1.00000
167 -3.4512 1.00000
168 -3.4451 1.00000
169 -3.4426 1.00000
170 -3.4323 1.00000
171 -3.4271 1.00000
172 -3.4231 1.00000
173 -3.4209 1.00000
174 -3.3777 1.00000
175 -3.3739 1.00000
176 -3.3624 1.00000
177 -3.3548 1.00000
178 -3.3504 1.00000
179 -3.3487 1.00000
180 -3.3459 1.00000
181 -3.3453 1.00000
182 -3.3424 1.00000
183 -3.3404 1.00000
184 -3.3400 1.00000
185 -3.3393 1.00000
186 -3.3365 1.00000
187 -3.3322 1.00000
188 -3.3296 1.00000
189 -3.3253 1.00000
190 -3.3250 1.00000
191 -3.3221 1.00000
192 -3.3190 1.00000
193 -3.3032 1.00000
194 -3.2086 1.00000
195 -3.2059 1.00000
196 -3.1981 1.00000
197 -3.1960 1.00000
198 -3.1922 1.00000
199 -3.1897 1.00000
200 -3.1456 1.00000
201 -3.1451 1.00000
202 -3.1388 1.00000
203 -3.1293 1.00000
204 -3.1230 1.00000
205 -3.1063 1.00000
206 -3.0891 1.00000
207 -3.0519 1.00000
208 -3.0473 1.00000
209 -3.0446 1.00000
210 -3.0237 1.00000
211 -3.0201 1.00000
212 -3.0159 1.00000
213 -2.9998 1.00000
214 -2.9900 1.00000
215 -2.9391 1.00000
216 -2.9276 1.00000
217 -2.6449 1.00000
218 -2.6402 1.00000
219 -2.6382 1.00000
220 -2.6374 1.00000
221 -2.6345 1.00000
222 -2.6284 1.00000
223 -2.5622 1.00000
224 -2.5609 1.00000
225 -2.5579 1.00000
226 -2.5558 1.00000
227 -2.5547 1.00000
228 -2.5515 1.00000
229 -2.5290 1.00000
230 -2.5255 1.00000
231 -2.5208 1.00000
232 -2.4762 1.00000
233 -2.4537 1.00000
234 -2.4439 1.00000
235 -2.4206 1.00000
236 -2.3755 1.00000
237 -2.3711 1.00000
238 -2.3647 1.00000
239 -2.3635 1.00000
240 -2.3608 1.00000
241 -2.3510 1.00000
242 -2.2817 1.00000
243 -2.2674 1.00000
244 -2.2628 1.00000
245 -2.2586 1.00000
246 -2.2561 1.00000
247 -2.1634 1.00000
248 -1.9985 1.00000
249 -1.9909 1.00000
250 -1.9879 1.00000
251 -1.9692 1.00000
252 -1.9683 1.00000
253 -1.9667 1.00000
254 -1.9243 1.00000
255 -1.9090 1.00000
256 -1.9038 1.00000
257 -1.8923 1.00000
258 -1.8796 1.00000
259 -1.8757 1.00000
260 -1.8741 1.00000
261 -1.8729 1.00000
262 -1.8461 1.00000
263 -1.8439 1.00000
264 -1.8425 1.00000
265 -1.8402 1.00000
266 -1.8384 1.00000
267 -1.8337 1.00000
268 -1.7726 1.00000
269 -1.6947 1.00000
270 -1.6863 1.00000
271 -1.6849 1.00000
272 -1.6711 1.00000
273 -1.6546 1.00000
274 -1.6527 1.00000
275 -1.6134 1.00000
276 -1.6030 1.00000
277 -1.5976 1.00000
278 -1.5942 1.00000
279 -1.5776 1.00000
280 -1.5599 1.00000
281 -1.5503 1.00000
282 -1.5439 1.00000
283 -1.5400 1.00000
284 -1.5362 1.00000
285 -1.5349 1.00000
286 -1.5281 1.00000
287 -1.5132 1.00000
288 -1.4035 1.00000
289 -1.4031 1.00000
290 -1.3897 1.00000
291 -1.3874 1.00000
292 -1.3835 1.00000
293 -1.3819 1.00000
294 -1.3590 1.00000
295 -1.2890 1.00000
296 -1.2848 1.00000
297 -1.2727 1.00000
298 -1.0950 1.00000
299 -1.0896 1.00000
300 -1.0653 1.00000
301 -0.8955 1.00000
302 -0.8868 1.00000
303 -0.8658 1.00000
304 -0.8600 1.00000
305 -0.8574 1.00000
306 -0.8539 1.00000
307 -0.8101 1.00000
308 -0.8078 1.00000
309 -0.7777 1.00000
310 -0.6699 1.00000
311 -0.6636 1.00000
312 -0.6596 1.00000
313 -0.6543 1.00000
314 -0.6514 1.00000
315 -0.5865 1.00000
316 -0.5573 1.00000
317 -0.5478 1.00000
318 -0.4861 1.00002
319 -0.4620 1.00031
320 -0.4599 1.00038
321 -0.4525 1.00078
322 -0.3552 0.93721
323 -0.3450 0.83323
324 -0.3007 0.15880
325 -0.2977 0.12487
326 -0.2839 0.01349
327 -0.2825 0.00634
328 -0.2811 -0.00008
329 -0.2786 -0.00990
330 -0.2785 -0.01032
331 -0.2750 -0.02090
332 -0.2724 -0.02666
333 -0.2718 -0.02770
334 -0.2704 -0.02992
335 -0.2520 -0.03088
336 -0.2362 -0.01688
337 -0.2334 -0.01461
338 -0.2308 -0.01264
339 -0.0812 -0.00000
340 -0.0773 -0.00000
341 -0.0646 -0.00000
342 -0.0569 -0.00000
343 -0.0549 -0.00000
344 -0.0521 -0.00000
345 -0.0483 -0.00000
346 -0.0481 -0.00000
347 -0.0307 -0.00000
348 -0.0292 -0.00000
349 -0.0249 -0.00000
350 -0.0213 -0.00000
351 -0.0188 -0.00000
352 -0.0162 -0.00000
353 0.1173 -0.00000
354 0.2410 -0.00000
355 0.2435 -0.00000
356 0.2486 -0.00000
357 0.2686 -0.00000
358 0.2700 -0.00000
359 0.2798 -0.00000
360 0.3790 -0.00000
361 0.6138 -0.00000
362 0.6180 -0.00000
363 0.6702 -0.00000
364 1.7284 0.00000
365 1.7298 0.00000
366 1.7316 0.00000
367 1.7339 0.00000
368 1.7352 0.00000
369 1.7357 0.00000
370 1.8728 0.00000
371 2.0160 0.00000
372 2.0402 0.00000
373 2.0529 0.00000
374 2.0660 0.00000
375 2.0692 0.00000
376 2.0773 0.00000
377 2.0828 0.00000
378 2.1287 0.00000
379 2.2357 0.00000
380 2.2506 0.00000
381 2.2562 0.00000
382 2.2665 0.00000
383 2.2732 0.00000
384 2.2818 0.00000
385 2.3207 0.00000
386 2.4024 0.00000
387 2.4110 0.00000
388 2.4449 0.00000
389 2.7462 0.00000
390 2.7526 0.00000
391 2.7584 0.00000
392 3.3548 0.00000
393 3.3786 0.00000
394 3.3829 0.00000
395 3.3906 0.00000
396 3.4053 0.00000
397 3.4907 0.00000
398 4.0856 0.00000
399 4.1841 0.00000
400 4.2641 0.00000
401 4.3631 0.00000
402 4.3874 0.00000
403 4.4542 0.00000
404 4.6637 0.00000
405 5.0670 0.00000
406 5.1704 0.00000
407 5.2059 0.00000
408 5.2209 0.00000
409 5.2379 0.00000
410 5.2617 0.00000
411 5.2689 0.00000
412 5.3374 0.00000
413 5.4417 0.00000
414 5.5946 0.00000
415 5.6309 0.00000
416 5.6902 0.00000
417 5.7403 0.00000
418 5.7691 0.00000
419 5.7922 0.00000
420 5.9112 0.00000
421 5.9211 0.00000
422 5.9736 0.00000
423 6.0937 0.00000
424 6.2031 0.00000
425 6.2540 0.00000
426 6.2979 0.00000
427 6.3171 0.00000
428 6.3630 0.00000
429 6.3829 0.00000
430 6.5048 0.00000
431 6.6982 0.00000
432 6.7900 0.00000
433 6.8009 0.00000
434 6.8489 0.00000
435 6.8780 0.00000
436 6.9384 0.00000
437 7.0056 0.00000
438 7.0469 0.00000
439 7.0570 0.00000
440 7.0742 0.00000
441 7.1317 0.00000
442 7.1984 0.00000
443 7.2403 0.00000
444 7.3340 0.00000
445 7.3546 0.00000
446 7.4250 0.00000
447 7.4540 0.00000
448 10.6089 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9719 1.00000
2 -22.2128 1.00000
3 -21.7003 1.00000
4 -20.0022 1.00000
5 -10.5536 1.00000
6 -10.2417 1.00000
7 -9.7469 1.00000
8 -9.7053 1.00000
9 -9.0272 1.00000
10 -8.4196 1.00000
11 -8.4163 1.00000
12 -8.3532 1.00000
13 -7.7568 1.00000
14 -7.6633 1.00000
15 -7.5276 1.00000
16 -7.5252 1.00000
17 -7.3969 1.00000
18 -7.2243 1.00000
19 -7.2124 1.00000
20 -7.1903 1.00000
21 -7.1847 1.00000
22 -7.1813 1.00000
23 -7.0257 1.00000
24 -7.0094 1.00000
25 -6.9548 1.00000
26 -6.9096 1.00000
27 -6.8504 1.00000
28 -6.8465 1.00000
29 -6.8043 1.00000
30 -6.7863 1.00000
31 -6.7768 1.00000
32 -6.6825 1.00000
33 -6.6682 1.00000
34 -6.6393 1.00000
35 -6.5694 1.00000
36 -6.5633 1.00000
37 -6.5483 1.00000
38 -6.4601 1.00000
39 -6.4487 1.00000
40 -6.4440 1.00000
41 -6.4256 1.00000
42 -6.4203 1.00000
43 -6.3186 1.00000
44 -6.3135 1.00000
45 -6.2971 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) -37.67325
E6 (eV) : -19.9046
E8 (eV) : -17.7686
% E8 : 47.17
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 385546.58452384789.86659************ -191.40225 338.80157 159.96914
Hartree395690.44606395095.80603************ -74.17459 226.22808 185.47589
E(xc) -2991.18920 -2991.91826 -3010.58893 -0.49512 0.43759 -0.18391
Local ************************799221.61534 238.96777 -557.99095 -355.28813
n-local 311.16487 310.63412 249.34708 -0.32419 0.55368 -0.75041
augment 3336.02329 3337.30517 3448.94882 1.36629 -0.88780 0.64402
Kinetic 9856.00769 9861.72388 10168.18960 26.94822 -7.79470 11.57750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64393 -39.57910 -26.57264 -0.00019 -0.01898 -0.03423
-------------------------------------------------------------------------------------
Total -65.80232 -64.79827 7.48880 0.88592 -0.67150 1.40987
in kB -34.08935 -33.56920 3.87962 0.45895 -0.34787 0.73039
external pressure = -21.26 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 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.642E+00 0.353E+00 0.287E+04 -.614E+00 -.349E+00 -.287E+04 -.218E-01 -.886E-02 -.117E+01 0.372E-03 0.607E-03 -.411E-02
0.817E+00 0.146E+00 0.287E+04 -.818E+00 -.141E+00 -.287E+04 -.390E-02 -.282E-02 -.109E+01 0.927E-03 -.229E-03 -.431E-02
0.483E+00 -.618E-01 0.105E+04 -.487E+00 0.438E-01 -.105E+04 0.576E-03 -.705E-02 -.277E+00 -.286E-04 0.758E-03 -.151E-01
-.183E+01 -.528E+00 0.105E+04 0.186E+01 0.533E+00 -.105E+04 -.698E-02 -.133E-02 -.262E+00 -.476E-03 -.551E-04 -.153E-01
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.137E+01 -.105E+04 0.844E-02 -.158E-01 -.220E+00 0.395E-05 0.214E-03 -.150E-01
0.241E+01 0.289E+00 0.105E+04 -.241E+01 -.301E+00 -.105E+04 0.366E-01 -.272E-01 -.143E+00 0.115E-02 -.283E-03 -.154E-01
0.351E+00 0.192E+01 0.105E+04 -.382E+00 -.190E+01 -.105E+04 0.146E-01 -.237E-01 -.271E+00 0.454E-03 0.799E-03 -.150E-01
0.308E+01 0.195E+01 0.105E+04 -.309E+01 -.193E+01 -.105E+04 -.121E-01 0.133E-01 -.162E+00 0.127E-02 0.369E-03 -.153E-01
0.154E-01 -.371E+00 0.105E+04 -.999E-03 0.404E+00 -.105E+04 0.227E-02 -.319E-01 -.270E+00 0.804E-03 0.191E-03 -.153E-01
-.146E+01 -.273E+00 0.105E+04 0.153E+01 0.321E+00 -.105E+04 0.908E-02 -.101E-01 -.259E+00 0.394E-03 0.665E-04 -.155E-01
-.264E+01 -.910E+00 0.106E+04 0.263E+01 0.937E+00 -.106E+04 0.174E-01 -.174E-01 -.283E+00 -.103E-02 -.674E-03 -.154E-01
-.691E+00 -.312E+01 0.106E+04 0.696E+00 0.310E+01 -.106E+04 0.636E-02 0.128E-01 -.294E+00 -.740E-04 -.999E-03 -.155E-01
0.199E+01 -.586E+00 0.106E+04 -.201E+01 0.577E+00 -.106E+04 -.224E-01 -.197E-01 -.172E+00 0.355E-03 -.923E-03 -.154E-01
0.189E+01 -.260E+00 0.105E+04 -.190E+01 0.209E+00 -.105E+04 0.516E-02 -.206E-01 -.271E+00 0.990E-04 -.501E-03 -.155E-01
-.287E+01 0.190E+01 0.105E+04 0.287E+01 -.189E+01 -.105E+04 0.268E-01 -.348E-01 -.301E+00 -.121E-02 -.457E-04 -.155E-01
-.326E+00 0.148E+01 0.105E+04 0.322E+00 -.147E+01 -.105E+04 0.176E-01 -.123E-01 -.275E+00 -.726E-03 0.751E-03 -.153E-01
0.101E+01 0.237E+01 0.106E+04 -.107E+01 -.234E+01 -.106E+04 0.322E-02 -.105E-01 -.277E+00 -.454E-03 0.251E-03 -.153E-01
-.202E+00 -.118E+01 0.105E+04 0.215E+00 0.120E+01 -.105E+04 -.920E-02 -.339E-02 -.282E+00 -.533E-03 0.757E-04 -.156E-01
0.166E+01 0.120E+02 -.759E+03 -.188E+01 -.119E+02 0.759E+03 0.229E+00 -.117E+00 0.139E+00 0.395E-03 -.183E-03 -.166E-01
0.111E+02 -.118E+02 -.773E+03 -.111E+02 0.116E+02 0.772E+03 0.227E-02 0.185E+00 0.205E+00 0.636E-03 -.731E-03 -.163E-01
0.152E+02 0.775E+01 -.786E+03 -.149E+02 -.759E+01 0.786E+03 -.269E+00 -.164E+00 0.763E-01 0.101E-02 -.105E-03 -.160E-01
0.581E+01 -.472E+01 -.780E+03 -.578E+01 0.472E+01 0.779E+03 -.258E-01 -.183E-02 0.457E+00 0.191E-04 0.346E-03 -.158E-01
-.204E+01 0.135E+02 -.776E+03 0.209E+01 -.135E+02 0.775E+03 -.470E-01 -.293E-01 0.544E+00 -.525E-03 0.381E-03 -.163E-01
-.647E+00 -.724E-01 -.788E+03 0.664E+00 0.712E-01 0.788E+03 -.944E-02 0.763E-02 0.477E+00 -.859E-04 0.718E-03 -.157E-01
0.408E+01 0.109E+02 -.777E+03 -.407E+01 -.109E+02 0.777E+03 -.363E-02 -.415E-02 0.454E+00 0.102E-02 0.170E-03 -.159E-01
0.471E+01 -.458E+01 -.781E+03 -.466E+01 0.457E+01 0.781E+03 -.448E-01 0.981E-02 0.541E+00 -.601E-03 0.470E-03 -.160E-01
-.105E+02 -.691E+01 -.779E+03 0.105E+02 0.690E+01 0.779E+03 0.954E-02 -.463E-02 0.465E+00 -.473E-03 0.262E-03 -.158E-01
-.125E+02 0.818E+01 -.757E+03 0.125E+02 -.825E+01 0.756E+03 0.772E-03 0.662E-01 0.556E+00 -.101E-02 -.157E-03 -.164E-01
-.626E+01 -.118E+02 -.751E+03 0.624E+01 0.118E+02 0.751E+03 0.199E-01 -.108E-01 0.432E+00 -.183E-03 -.900E-03 -.163E-01
-.342E+01 0.358E+01 -.778E+03 0.345E+01 -.362E+01 0.778E+03 -.343E-01 0.310E-01 0.545E+00 -.391E-03 -.525E-04 -.159E-01
-.510E+01 -.803E+01 -.784E+03 0.510E+01 0.801E+01 0.784E+03 -.923E-02 0.232E-01 0.467E+00 0.682E-03 -.192E-03 -.156E-01
0.183E+01 0.138E+01 -.783E+03 -.187E+01 -.134E+01 0.783E+03 0.357E-01 -.355E-01 0.536E+00 0.386E-03 0.971E-04 -.156E-01
0.990E+00 -.127E+02 -.774E+03 -.106E+01 0.128E+02 0.774E+03 0.625E-01 -.135E-01 0.558E+00 0.173E-06 -.444E-03 -.159E-01
-.395E+01 0.401E+01 -.792E+03 0.394E+01 -.401E+01 0.791E+03 0.139E-01 0.897E-02 0.391E+00 -.879E-03 0.304E-03 -.161E-01
-.384E+02 0.205E+02 -.243E+04 0.390E+02 -.206E+02 0.243E+04 -.514E+00 0.541E-01 0.783E+00 -.227E-03 -.286E-03 -.617E-02
0.445E+01 0.777E+02 -.256E+04 -.425E+01 -.781E+02 0.256E+04 -.206E+00 0.358E+00 0.969E+00 0.680E-04 -.163E-03 -.591E-02
0.588E+02 0.189E+02 -.244E+04 -.589E+02 -.190E+02 0.244E+04 0.113E+00 0.106E+00 0.200E+01 0.404E-03 -.383E-03 -.528E-02
-.314E+02 0.521E+02 -.260E+04 0.314E+02 -.521E+02 0.260E+04 -.140E-02 0.187E-01 0.692E+00 -.544E-03 -.126E-04 -.556E-02
0.106E+02 -.815E+02 -.253E+04 -.104E+02 0.819E+02 0.253E+04 -.195E+00 -.405E+00 0.805E+00 0.234E-03 -.399E-03 -.556E-02
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.161E-01 0.133E-01 0.926E+00 -.310E-03 0.220E-03 -.516E-02
0.421E+02 -.470E+02 -.259E+04 -.423E+02 0.473E+02 0.259E+04 0.144E+00 -.249E+00 0.729E+00 -.184E-03 0.104E-03 -.531E-02
0.148E+01 0.117E+02 -.263E+04 -.147E+01 -.118E+02 0.263E+04 -.685E-02 0.238E-01 0.940E+00 -.598E-03 0.294E-03 -.554E-02
0.321E+02 0.404E+02 -.260E+04 -.323E+02 -.408E+02 0.260E+04 0.205E+00 0.379E+00 0.120E+01 0.530E-03 -.181E-03 -.530E-02
0.354E+02 0.667E+01 -.260E+04 -.358E+02 -.666E+01 0.260E+04 0.391E+00 -.201E-01 0.106E+01 0.128E-03 -.575E-04 -.516E-02
-.617E+01 0.164E+02 -.263E+04 0.616E+01 -.164E+02 0.263E+04 0.387E-02 -.462E-02 0.974E+00 -.518E-04 -.180E-04 -.508E-02
-.521E+02 0.984E+01 -.258E+04 0.522E+02 -.983E+01 0.258E+04 -.550E-01 -.724E-02 0.829E+00 -.335E-03 0.615E-04 -.534E-02
-.544E+01 0.269E+01 -.263E+04 0.544E+01 -.276E+01 0.263E+04 -.262E-02 0.696E-01 0.983E+00 0.411E-03 0.105E-03 -.548E-02
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.552E+02 0.257E+04 -.445E-03 0.300E-01 0.568E+00 0.161E-03 0.104E-03 -.543E-02
-.815E+00 -.311E+02 -.262E+04 0.842E+00 0.310E+02 0.262E+04 -.253E-01 0.287E-01 0.952E+00 0.496E-03 0.119E-04 -.506E-02
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.177E-02 0.978E+00 -.215E-03 0.635E-03 -.532E-02
-.445E+02 0.918E+02 -.271E+03 0.483E+02 -.991E+02 0.269E+03 -.366E+01 0.719E+01 0.155E+01 0.557E-05 -.227E-04 0.453E-03
-.458E+02 -.658E+02 -.246E+03 0.499E+02 0.720E+02 0.240E+03 -.369E+01 -.576E+01 0.469E+01 0.125E-04 -.227E-05 0.438E-03
-.365E+02 0.550E+00 -.315E+03 0.437E+02 -.742E-01 0.317E+03 -.712E+01 -.429E+00 -.202E+01 0.922E-04 -.185E-04 0.453E-03
0.565E+02 -.766E+02 -.326E+03 -.604E+02 0.836E+02 0.328E+03 0.388E+01 -.708E+01 -.167E+01 -.462E-04 0.629E-04 0.460E-03
0.599E+01 0.293E+02 -.167E+04 -.354E+02 -.230E+02 0.170E+04 0.287E+02 -.665E+01 -.252E+02 0.115E-03 -.587E-04 0.287E-02
0.140E+03 0.639E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.166E+02 0.372E+02 0.594E+01 -.283E-04 -.238E-03 0.274E-02
-.315E+03 0.320E+02 -.145E+04 0.361E+03 -.345E+02 0.144E+04 -.469E+02 0.284E+01 0.598E+01 0.363E-04 -.717E-04 0.270E-02
0.129E+03 -.231E+03 -.142E+04 -.149E+03 0.269E+03 0.144E+04 0.205E+02 -.383E+02 -.206E+02 -.536E-04 -.954E-06 0.274E-02
0.943E+02 0.154E+03 -.146E+04 -.994E+02 -.164E+03 0.146E+04 0.637E+01 0.938E+01 -.152E+01 0.291E-05 -.130E-03 0.268E-02
-----------------------------------------------------------------------------------------------
-.146E+02 0.147E+01 0.340E+02 0.284E-13 0.284E-13 0.887E-11 0.146E+02 -.147E+01 -.334E+02 0.106E-03 -.463E-03 -.646E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08728 6.40130 29.04841 -0.007731 0.007446 -0.176241
9.70145 8.80161 29.04841 -0.001406 -0.004302 -0.178440
8.31565 6.40127 29.04852 0.005282 0.007503 -0.174706
6.92976 8.80162 29.04811 -0.002700 0.004392 -0.206718
12.47289 4.00075 29.04811 -0.008527 -0.003377 -0.165055
11.08678 1.60017 29.04784 -0.018559 -0.004039 -0.205887
9.70142 4.00088 29.04806 -0.002093 -0.002535 -0.204143
2.77195 1.60030 29.04815 -0.009321 0.001476 -0.168730
15.24492 8.80211 29.04805 -0.003044 0.019877 -0.199321
13.85902 6.40165 29.04819 -0.004830 0.013173 -0.166299
12.47320 8.80167 29.04801 0.000453 0.004942 -0.201319
5.54395 6.40153 29.04839 0.000421 0.011987 -0.166111
8.31602 1.60025 29.04795 0.014512 -0.005341 -0.205307
6.93005 4.00080 29.04835 0.008223 -0.000475 -0.167035
5.54418 1.60028 29.04821 0.006641 -0.004467 -0.166842
4.15807 4.00089 29.04782 -0.003744 0.002266 -0.186174
12.47291 7.20086 2.26739 -0.002825 -0.024253 0.127095
11.08748 4.80125 2.26730 0.015213 0.003732 0.120106
9.70143 7.20116 2.26817 0.003006 -0.008483 0.172364
2.77312 4.80000 2.26949 0.040429 -0.038916 0.234933
5.54346 0.00005 2.26728 -0.015793 -0.005910 0.122471
4.15753 2.40169 2.26911 -0.018677 0.037604 0.216654
2.77246 0.00013 2.26713 0.017412 0.001496 0.110787
1.38778 2.40133 2.26834 0.080766 0.038009 0.179647
8.31569 4.80139 2.26720 0.006004 0.009125 0.111358
6.93007 7.20122 2.26723 0.011323 -0.003060 0.118166
5.54259 4.80023 2.26894 -0.045405 -0.029668 0.194946
4.15791 7.19983 2.26792 -0.001630 -0.071906 0.147668
9.70173 2.39980 2.26721 0.021500 -0.023107 0.118379
8.31599 0.00048 2.26730 0.012764 0.007431 0.119185
6.92851 2.40099 2.26779 -0.058824 0.020776 0.140860
11.08699 0.00048 2.26716 0.003295 0.011658 0.106241
5.53405 3.19829 4.53432 0.008346 0.002378 0.045263
4.16011 5.58832 4.54029 0.003026 0.003297 0.052760
2.78526 3.20206 4.54822 -0.002500 -0.001247 0.049129
12.47385 5.59685 4.52224 0.001068 -0.002978 0.061898
6.93584 0.79646 4.51591 -0.001098 0.005948 0.058596
11.09168 7.99619 4.52010 0.006344 0.006950 0.050827
4.15936 0.79121 4.51975 0.000965 0.007246 0.062745
13.86425 7.99716 4.51511 0.001805 0.000432 0.057940
9.70303 5.59334 4.52358 0.000478 -0.009598 0.049807
8.32219 3.18927 4.50987 -0.008057 0.001445 0.061896
6.93417 5.60012 4.51640 -0.003240 -0.008887 0.062828
11.09229 3.19317 4.51562 -0.002067 -0.001338 0.061582
8.31615 7.99599 4.52156 -0.008785 0.006149 0.051004
1.38614 0.79745 4.51510 -0.000667 0.002824 0.056219
5.54233 8.00002 4.51298 -0.002609 -0.001662 0.058760
9.70399 0.79465 4.52651 0.001640 0.004252 0.048885
6.95787 3.98633 6.78297 -0.010529 0.006615 -0.006386
5.55699 1.56514 6.81296 -0.007271 0.017383 -0.003610
4.16023 3.98140 6.88284 0.009791 -0.005707 -0.129116
8.32341 1.58486 6.83336 -0.000392 0.005085 -0.014069
5.55958 6.40862 6.81145 -0.006748 -0.022886 0.003063
15.24874 8.79114 6.82659 0.003334 0.006514 -0.023620
13.85159 6.40484 6.81961 0.008264 -0.013844 -0.012573
12.47914 8.78770 6.82372 -0.003495 0.000335 -0.024983
2.76655 1.56631 6.81541 0.009621 0.016978 -0.005078
12.45505 3.99084 6.81957 0.017656 -0.001872 -0.013423
11.08960 1.58740 6.82606 -0.006859 -0.003603 -0.017633
9.70887 3.98801 6.82842 -0.007533 0.003180 -0.020748
9.70565 8.78240 6.82492 -0.004960 0.001091 -0.024249
8.32374 6.39097 6.83710 -0.006191 -0.006809 -0.003601
6.93324 8.78822 6.82312 0.002057 -0.002652 -0.026399
11.08734 6.39085 6.82748 -0.001479 -0.001628 -0.024746
7.21782 3.38084 9.61376 0.154113 -0.051180 -0.080142
7.21527 4.89399 9.24675 0.397570 0.453417 -0.590902
5.17648 4.13890 9.39131 0.059016 0.048594 -0.053005
3.78486 4.90273 9.32141 -0.000176 -0.035524 0.037996
6.76916 4.23173 9.80717 -0.720563 -0.347968 -1.272185
4.22052 4.04990 9.11845 -0.441607 -0.009104 0.001094
8.49521 4.47225 11.72884 -1.252154 0.377759 0.377351
6.43468 5.73357 12.52301 0.535745 -0.502470 -0.856964
7.02604 4.52476 11.92691 1.236008 0.080031 2.491256
-----------------------------------------------------------------------------------
total drift: 0.000469 0.000489 -0.001788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0178775042 eV
energy without entropy= -455.0203050497 energy(sigma->0) = -455.01868669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 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 0.217 7.204 7.797
8 0.376 0.217 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.217 7.204 7.796
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.796
13 0.376 0.216 7.206 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 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.198 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 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 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 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 7.800
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 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.148 0.614 0.351 2.112
66 1.156 0.644 0.356 2.156
67 1.146 0.725 0.341 2.212
68 1.166 0.621 0.348 2.135
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.155 0.621 0.000 0.776
72 0.155 0.620 0.000 0.775
73 0.528 0.683 0.104 1.315
--------------------------------------------------
tot 29.48 21.53 462.36 513.37
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): 5880.138
User time (sec): 5072.725
System time (sec): 807.413
Elapsed time (sec): 5886.571
Maximum memory used (kb): 221436.
Average memory used (kb): N/A
Minor page faults: 297714
Major page faults: 0
Voluntary context switches: 3577