iterations/neb3_max1_image01_iter12_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 2024.10.03 05:29:04
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 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 16 2.78
34 2.78 14 2.78 12 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 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 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 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 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 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 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 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 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 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 2.79 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 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 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- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.430-
73 0.399 0.474 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666648980 0.666677790 0.999900580
0.416665870 0.916660490 0.999899300
0.416665890 0.666678100 0.999901240
0.166658340 0.916673320 0.999883710
0.916653970 0.416661570 0.999905640
0.916640320 0.166658010 0.999884180
0.666663690 0.416663100 0.999885090
0.166652100 0.166666770 0.999903950
0.916643100 0.916701710 0.999887450
0.916645920 0.666689790 0.999904490
0.666661250 0.916674250 0.999886600
0.166655850 0.666687310 0.999904380
0.666692870 0.166656080 0.999884680
0.416678190 0.416665640 0.999903950
0.416679530 0.166657250 0.999904620
0.166658450 0.416669890 0.999895230
0.750007580 0.749956680 0.077979760
0.750009890 0.500007390 0.077976290
0.500006430 0.749981760 0.078003310
0.000090530 0.499929610 0.078041180
0.499977350 0.999985080 0.077977350
0.249933410 0.250065810 0.078031660
0.250021340 0.999996840 0.077971030
0.000078520 0.250058960 0.078009650
0.499995200 0.500016570 0.077970180
0.250017400 0.749991670 0.077973600
0.249951140 0.499946030 0.078018000
0.000050390 0.749880960 0.077990130
0.750046280 0.249953480 0.077974410
0.750008110 0.000013090 0.077974470
0.499896150 0.250029080 0.077987340
0.999983860 0.000019560 0.077967460
0.332580860 0.333073440 0.156128890
0.084167920 0.582047020 0.156331080
0.084435310 0.333469860 0.156625440
0.833590850 0.582901160 0.155709810
0.584078570 0.082936830 0.155479030
0.583997760 0.832787700 0.155625400
0.333928750 0.082370340 0.155623720
0.834015990 0.832899280 0.155446730
0.583873080 0.582522840 0.155743510
0.584520450 0.332144590 0.155263300
0.333783740 0.583257590 0.155493020
0.834165070 0.332553450 0.155472920
0.333659230 0.832767100 0.155672980
0.083469890 0.083034270 0.155454170
0.083259790 0.833198260 0.155367390
0.833853430 0.082745590 0.155838990
0.419949800 0.415136070 0.233403890
0.419668230 0.163005660 0.234524470
0.167819280 0.414675520 0.236975540
0.668160190 0.165055710 0.235223720
0.167663130 0.667472640 0.234454800
0.917541390 0.915591410 0.234988030
0.915781190 0.667071000 0.234748020
0.667907870 0.915238970 0.234892660
0.167922370 0.163124550 0.234619460
0.915526180 0.415635400 0.234757340
0.917536140 0.165322240 0.234976070
0.667989490 0.415343980 0.235054200
0.418025700 0.914680500 0.234933270
0.417919980 0.665615310 0.235349480
0.167667420 0.915285360 0.234867960
0.667191220 0.665597180 0.235020220
0.475076230 0.352797420 0.330652040
0.396393810 0.509539070 0.318374320
0.251902940 0.431317970 0.323210100
0.085981460 0.511309490 0.320826950
0.390765720 0.440683560 0.338207760
0.169072300 0.422146210 0.313817830
0.531564190 0.465181890 0.403956800
0.284057820 0.594100420 0.430305390
0.399061550 0.474108930 0.410183760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66664898 0.66667779 0.99990058
0.41666587 0.91666049 0.99989930
0.41666589 0.66667810 0.99990124
0.16665834 0.91667332 0.99988371
0.91665397 0.41666157 0.99990564
0.91664032 0.16665801 0.99988418
0.66666369 0.41666310 0.99988509
0.16665210 0.16666677 0.99990395
0.91664310 0.91670171 0.99988745
0.91664592 0.66668979 0.99990449
0.66666125 0.91667425 0.99988660
0.16665585 0.66668731 0.99990438
0.66669287 0.16665608 0.99988468
0.41667819 0.41666564 0.99990395
0.41667953 0.16665725 0.99990462
0.16665845 0.41666989 0.99989523
0.75000758 0.74995668 0.07797976
0.75000989 0.50000739 0.07797629
0.50000643 0.74998176 0.07800331
0.00009053 0.49992961 0.07804118
0.49997735 0.99998508 0.07797735
0.24993341 0.25006581 0.07803166
0.25002134 0.99999684 0.07797103
0.00007852 0.25005896 0.07800965
0.49999520 0.50001657 0.07797018
0.25001740 0.74999167 0.07797360
0.24995114 0.49994603 0.07801800
0.00005039 0.74988096 0.07799013
0.75004628 0.24995348 0.07797441
0.75000811 0.00001309 0.07797447
0.49989615 0.25002908 0.07798734
0.99998386 0.00001956 0.07796746
0.33258086 0.33307344 0.15612889
0.08416792 0.58204702 0.15633108
0.08443531 0.33346986 0.15662544
0.83359085 0.58290116 0.15570981
0.58407857 0.08293683 0.15547903
0.58399776 0.83278770 0.15562540
0.33392875 0.08237034 0.15562372
0.83401599 0.83289928 0.15544673
0.58387308 0.58252284 0.15574351
0.58452045 0.33214459 0.15526330
0.33378374 0.58325759 0.15549302
0.83416507 0.33255345 0.15547292
0.33365923 0.83276710 0.15567298
0.08346989 0.08303427 0.15545417
0.08325979 0.83319826 0.15536739
0.83385343 0.08274559 0.15583899
0.41994980 0.41513607 0.23340389
0.41966823 0.16300566 0.23452447
0.16781928 0.41467552 0.23697554
0.66816019 0.16505571 0.23522372
0.16766313 0.66747264 0.23445480
0.91754139 0.91559141 0.23498803
0.91578119 0.66707100 0.23474802
0.66790787 0.91523897 0.23489266
0.16792237 0.16312455 0.23461946
0.91552618 0.41563540 0.23475734
0.91753614 0.16532224 0.23497607
0.66798949 0.41534398 0.23505420
0.41802570 0.91468050 0.23493327
0.41791998 0.66561531 0.23534948
0.16766742 0.91528536 0.23486796
0.66719122 0.66559718 0.23502022
0.47507623 0.35279742 0.33065204
0.39639381 0.50953907 0.31837432
0.25190294 0.43131797 0.32321010
0.08598146 0.51130949 0.32082695
0.39076572 0.44068356 0.33820776
0.16907230 0.42214621 0.31381783
0.53156419 0.46518189 0.40395680
0.28405782 0.59410042 0.43030539
0.39906155 0.47410893 0.41018376
position of ions in cartesian coordinates (Angst):
11.08676557 6.40113150 29.04952161
9.70099443 8.80134966 29.04948442
8.31522977 6.40113448 29.04954078
6.92925707 8.80147284 29.04903150
12.47259348 4.00059150 29.04966861
11.08655991 1.60017306 29.04904515
9.70098473 4.00060619 29.04907159
2.77156407 1.60025717 29.04961952
15.24442048 8.80174543 29.04914015
13.85852317 6.40124672 29.04963520
12.47274448 8.80148177 29.04911546
5.54344451 6.40122291 29.04963201
8.31540683 1.60015453 29.04905968
6.92943457 4.00063058 29.04961952
5.54354041 1.60016576 29.04963898
4.15751427 4.00067139 29.04936618
12.47260640 7.20073685 2.26549996
11.08705062 4.80083948 2.26539915
9.70100768 7.20097766 2.26618414
2.77233849 4.80009267 2.26728436
11.08656617 9.60139380 2.26542994
4.15721404 2.40101614 2.26700778
8.31539408 9.60150671 2.26524633
1.38705989 2.40095037 2.26636834
8.31521364 4.80092762 2.26522164
6.92945924 7.20107281 2.26532100
5.54260911 4.80025033 2.26661092
4.15748628 7.20000982 2.26580123
9.70129272 2.39993760 2.26534453
8.31533748 0.00012568 2.26534627
6.92832233 2.40066348 2.26572018
11.08682949 0.00018781 2.26514261
5.53366670 3.19801697 4.53592053
4.15970987 5.58854603 4.54179463
2.78469933 3.20182322 4.55034650
12.47322183 5.59674708 4.52374524
6.93537687 0.79632105 4.51704053
11.09124174 7.99604196 4.52129293
4.15885052 0.79088187 4.52124412
13.86378739 7.99711330 4.51610213
9.70252869 5.59311463 4.52472431
8.32174670 3.18909859 4.51077305
6.93388623 5.60016936 4.51744697
11.09179814 3.19302427 4.51686302
8.31564930 7.99584416 4.52267524
1.38571865 0.79725662 4.51631828
5.54188586 7.99998396 4.51379711
9.70354563 0.79448485 4.52749823
6.95722748 3.98594436 6.78094551
5.55643343 1.56510488 6.81350106
4.15932859 3.98152237 6.88471055
8.32280329 1.58478851 6.83381596
5.55896556 6.40876328 6.81147698
15.24822484 8.79108485 6.82696859
13.85104921 6.40490692 6.81999572
12.47860923 8.78770088 6.82419786
2.76601131 1.56624641 6.81626075
12.45440126 3.99073869 6.82026649
11.08908700 1.58734761 6.82662113
9.70837126 3.98794061 6.82889099
9.70509475 8.78233871 6.82537768
8.32324222 6.39093006 6.83746959
6.93275055 8.78814630 6.82348027
11.08678702 6.39075598 6.82790379
7.22283751 3.38739750 9.60623863
7.21938289 4.89235826 9.24954128
5.18381231 4.14131547 9.39003234
3.78768644 4.90935701 9.32079609
6.77528774 4.23123953 9.82575051
4.21463409 4.05325248 9.11716426
8.47211157 4.46646115 11.73591858
6.44268662 5.70427719 12.50140862
7.05255465 4.55217446 11.91682677
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4224090E+04 (-0.2538799E+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] -14406.893729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793163
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400447.44995763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52438082
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00092484
eigenvalues EBANDS = 2457.24839972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.08995015 eV
energy without entropy = 4224.08902531 energy(sigma->0) = 4224.08964187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328307E+04 (-0.3931144E+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] -14406.893729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793163
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400447.44995763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52438082
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00165839
eigenvalues EBANDS = -1871.05552617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.21655898 eV
energy without entropy = -104.21490058 energy(sigma->0) = -104.21600618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219000E+03 (-0.3013974E+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] -14406.893729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793163
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400447.44995763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52438082
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01382672
eigenvalues EBANDS = -2192.97102702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.11657471 eV
energy without entropy = -426.13040143 energy(sigma->0) = -426.12118361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8452983E+01 (-0.8344548E+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] -14406.893729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793163
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400447.44995763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52438082
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01370815
eigenvalues EBANDS = -2201.42389118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56955744 eV
energy without entropy = -434.58326559 energy(sigma->0) = -434.57412682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2847665E+00 (-0.2840288E+00)
number of electron 674.0000014 magnetization 69.8271922
augmentation part 188.6482016 magnetization 54.2725197
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.893729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10202E+02 rms(broyden)= 0.10201E+02
rms(prec ) = 0.10268E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793163
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400447.44995763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52438082
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01360480
eigenvalues EBANDS = -2201.70855437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85432398 eV
energy without entropy = -434.86792878 energy(sigma->0) = -434.85885891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.5378789E+02 (-0.1084182E+02)
number of electron 674.0000015 magnetization 66.6681595
augmentation part 198.9096473 magnetization 48.7572601
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.418251 electrons x Angstroem
Tr[quadrupol] -14395.869521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction 7.577038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69645E+01 rms(broyden)= 0.69641E+01
rms(prec ) = 0.72871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22410063
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399685.04423903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.40283092
PAW double counting = 52275.54582980 -50567.26176953
entropy T*S EENTRO = 0.00944594
eigenvalues EBANDS = -2835.20897650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.06643071 eV
energy without entropy = -381.07587665 energy(sigma->0) = -381.06957936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.3061957E+03 (-0.3159891E+02)
number of electron 674.0000014 magnetization 64.9675871
augmentation part 184.8104027 magnetization 43.8974830
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.267734 electrons x Angstroem
Tr[quadrupol] -14414.489572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.811803 eV
added-field ion interaction -111.147338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13129E+02 rms(broyden)= 0.13129E+02
rms(prec ) = 0.17069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.2180 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.69303936
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400515.30223227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.22661692
PAW double counting = 57140.57114122 -55473.83116928
entropy T*S EENTRO = -0.00603972
eigenvalues EBANDS = -2136.87981814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.26211484 eV
energy without entropy = -687.25607513 energy(sigma->0) = -687.26010160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.1691889E+03 (-0.1201082E+02)
number of electron 674.0000015 magnetization 62.6875811
augmentation part 197.3060063 magnetization 49.1700791
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.494059 electrons x Angstroem
Tr[quadrupol] -14410.863910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.357161 eV
added-field ion interaction 94.573350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92542E+01 rms(broyden)= 0.92539E+01
rms(prec ) = 0.10967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
1.5369 0.3898 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.86836945
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400101.89272408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61480523
PAW double counting = 59422.77281356 -57783.15548140
entropy T*S EENTRO = -0.01102482
eigenvalues EBANDS = -2560.53629123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.07318623 eV
energy without entropy = -518.06216141 energy(sigma->0) = -518.06951129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.1255586E+03 (-0.6336417E+01)
number of electron 674.0000015 magnetization 60.7490920
augmentation part 202.5963989 magnetization 47.2725109
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.840744 electrons x Angstroem
Tr[quadrupol] -14389.560576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020679 eV
added-field ion interaction 22.756336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43954E+01 rms(broyden)= 0.43952E+01
rms(prec ) = 0.52698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
1.7525 0.5844 0.4268 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.38783710
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399509.65005990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.86339819
PAW double counting = 61708.63530852 -60093.47137796
entropy T*S EENTRO = 0.00569632
eigenvalues EBANDS = -2933.55169035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.51454102 eV
energy without entropy = -392.52023734 energy(sigma->0) = -392.51643980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.6676992E+01 (-0.3521195E+01)
number of electron 674.0000015 magnetization 59.0140710
augmentation part 200.6128200 magnetization 44.1407778
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.101688 electrons x Angstroem
Tr[quadrupol] -14403.047152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035508 eV
added-field ion interaction -33.106310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36747E+01 rms(broyden)= 0.36740E+01
rms(prec ) = 0.49007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.9280 0.6662 0.3792 0.3792 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.51036254
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399911.48812646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84327329
PAW double counting = 61788.67344891 -60163.77109071
entropy T*S EENTRO = -0.00354399
eigenvalues EBANDS = -2480.86821989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.83754925 eV
energy without entropy = -385.83400526 energy(sigma->0) = -385.83636792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.1298672E+02 (-0.2015562E+01)
number of electron 674.0000016 magnetization 57.1939582
augmentation part 200.1955945 magnetization 42.3196032
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.830524 electrons x Angstroem
Tr[quadrupol] -14411.912704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020179 eV
added-field ion interaction 34.869556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49431E+01 rms(broyden)= 0.49427E+01
rms(prec ) = 0.66301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.2037 0.7461 0.4096 0.4096 0.1402 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.50155659
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400081.84397523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.14384400
PAW double counting = 62309.45892995 -60686.15023066
entropy T*S EENTRO = 0.01608086
eigenvalues EBANDS = -2392.21681820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.82426564 eV
energy without entropy = -398.84034650 energy(sigma->0) = -398.82962593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9772
total energy-change (2. order) : 0.2258008E+02 (-0.6218890E+00)
number of electron 674.0000015 magnetization 56.6197538
augmentation part 200.5980305 magnetization 42.1552747
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.776098 electrons x Angstroem
Tr[quadrupol] -14405.359702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017621 eV
added-field ion interaction 27.953321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27291E+01 rms(broyden)= 0.27290E+01
rms(prec ) = 0.32960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
1.9828 0.7376 0.7376 0.3465 0.3465 0.1385 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.58788022
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399968.25086605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37411721
PAW double counting = 63132.60265876 -61518.15053273
entropy T*S EENTRO = -0.00125538
eigenvalues EBANDS = -2467.67253865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.24418956 eV
energy without entropy = -376.24293418 energy(sigma->0) = -376.24377110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10056
total energy-change (2. order) : 0.2396483E+01 (-0.2550330E+00)
number of electron 674.0000015 magnetization 55.8907143
augmentation part 200.9311240 magnetization 39.7452333
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.705775 electrons x Angstroem
Tr[quadrupol] -14403.096761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014573 eV
added-field ion interaction 19.103142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20486E+01 rms(broyden)= 0.20485E+01
rms(prec ) = 0.25615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.0033 0.6802 0.6802 0.3859 0.3859 0.3094 0.1394 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.74074988
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399918.86833215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07719272
PAW double counting = 62682.51202451 -61063.35633923
entropy T*S EENTRO = -0.00296920
eigenvalues EBANDS = -2511.21638066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.84770706 eV
energy without entropy = -373.84473786 energy(sigma->0) = -373.84671733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.1745582E+01 (-0.1582667E+00)
number of electron 674.0000015 magnetization 54.1240546
augmentation part 200.9248920 magnetization 38.7048132
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.604168 electrons x Angstroem
Tr[quadrupol] -14401.462383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010679 eV
added-field ion interaction 25.366001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13300E+01 rms(broyden)= 0.13300E+01
rms(prec ) = 0.14372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.0994 0.8159 0.8159 0.5877 0.3410 0.3410 0.2857 0.1392 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.00750211
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399873.11945338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.27712545
PAW double counting = 62644.67932485 -61024.84619893
entropy T*S EENTRO = -0.01168217
eigenvalues EBANDS = -2562.84625370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59328870 eV
energy without entropy = -375.58160653 energy(sigma->0) = -375.58939465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.5304451E+01 (-0.1411636E+00)
number of electron 674.0000015 magnetization 51.7365910
augmentation part 201.0513319 magnetization 35.8941524
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.514657 electrons x Angstroem
Tr[quadrupol] -14398.456091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007749 eV
added-field ion interaction 18.536795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16279E+01 rms(broyden)= 0.16278E+01
rms(prec ) = 0.20370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.1155 0.9407 0.9407 0.5181 0.5181 0.3720 0.3720 0.1391 0.2054 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.18122658
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399830.73726790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.89470561
PAW double counting = 62863.07514990 -61245.31985453
entropy T*S EENTRO = -0.00487498
eigenvalues EBANDS = -2598.25317108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89773935 eV
energy without entropy = -380.89286437 energy(sigma->0) = -380.89611435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.4264408E+01 (-0.1245975E+00)
number of electron 674.0000015 magnetization 49.9776293
augmentation part 200.6546318 magnetization 35.3465784
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.508259 electrons x Angstroem
Tr[quadrupol] -14399.158682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007557 eV
added-field ion interaction 15.273460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19246E+01 rms(broyden)= 0.19246E+01
rms(prec ) = 0.24826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
1.9257 1.0646 1.0646 0.6119 0.6119 0.3498 0.3498 0.3528 0.1391 0.2272
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.91808311
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399880.04411060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36624001
PAW double counting = 62951.96266075 -61333.95182267
entropy T*S EENTRO = -0.01848965
eigenvalues EBANDS = -2548.66105582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16214781 eV
energy without entropy = -385.14365817 energy(sigma->0) = -385.15598460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.1305028E+01 (-0.7058263E-01)
number of electron 674.0000015 magnetization 47.6220255
augmentation part 200.4222805 magnetization 32.4080652
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.384381 electrons x Angstroem
Tr[quadrupol] -14400.977502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004322 eV
added-field ion interaction 10.404014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15776E+01 rms(broyden)= 0.15776E+01
rms(prec ) = 0.20868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.7613 1.7613 0.9205 0.6341 0.6341 0.6812 0.3462 0.3462 0.1391 0.2399
0.1940 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05187220
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399938.40681698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45796488
PAW double counting = 62832.01113520 -61211.95171893
entropy T*S EENTRO = -0.01024142
eigenvalues EBANDS = -2487.88571766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.46717565 eV
energy without entropy = -386.45693422 energy(sigma->0) = -386.46376184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.1883350E+01 (-0.8796740E-01)
number of electron 674.0000015 magnetization 44.8009334
augmentation part 200.2218435 magnetization 30.0150797
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.396076 electrons x Angstroem
Tr[quadrupol] -14403.009288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004589 eV
added-field ion interaction 9.538803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10325E+01 rms(broyden)= 0.10324E+01
rms(prec ) = 0.12590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
1.9125 1.9125 1.0793 0.6474 0.6474 0.6804 0.3519 0.3519 0.3110 0.1391
0.2462 0.1968 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18639384
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399991.65946327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46859087
PAW double counting = 62829.91746360 -61209.50155162
entropy T*S EENTRO = -0.00768914
eigenvalues EBANDS = -2434.02061660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.35052526 eV
energy without entropy = -388.34283611 energy(sigma->0) = -388.34796221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.3463494E+01 (-0.8689273E-01)
number of electron 674.0000015 magnetization 41.6424335
augmentation part 200.2668570 magnetization 27.6628058
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.510204 electrons x Angstroem
Tr[quadrupol] -14404.474941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007615 eV
added-field ion interaction 25.987707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64959E+00 rms(broyden)= 0.64954E+00
rms(prec ) = 0.68639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.3873 1.9289 0.9615 0.8911 0.6771 0.6771 0.5887 0.3513 0.3513 0.3274
0.1391 0.2323 0.1969 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.63227184
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400004.37739856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.62256163
PAW double counting = 62840.74308213 -61220.93791684
entropy T*S EENTRO = -0.01453599
eigenvalues EBANDS = -2437.74843043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.81401917 eV
energy without entropy = -391.79948317 energy(sigma->0) = -391.80917383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.4076186E+01 (-0.1071751E+00)
number of electron 674.0000015 magnetization 38.9616953
augmentation part 200.3768275 magnetization 26.1680108
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.583356 electrons x Angstroem
Tr[quadrupol] -14404.162296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009956 eV
added-field ion interaction 33.194770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64242E+00 rms(broyden)= 0.64240E+00
rms(prec ) = 0.67269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
2.7126 1.9297 1.0368 1.0368 0.7033 0.7033 0.4685 0.4685 0.3496 0.3496
0.1391 0.2710 0.2339 0.1976 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.83699450
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399982.20476702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.89748644
PAW double counting = 62789.50383269 -61169.91418360
entropy T*S EENTRO = -0.01520137
eigenvalues EBANDS = -2468.26071408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.89020538 eV
energy without entropy = -395.87500401 energy(sigma->0) = -395.88513825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.2730115E+01 (-0.7821247E-01)
number of electron 674.0000015 magnetization 36.2990055
augmentation part 200.4395503 magnetization 24.4873514
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.600604 electrons x Angstroem
Tr[quadrupol] -14403.715400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010553 eV
added-field ion interaction 32.384249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58160E+00 rms(broyden)= 0.58159E+00
rms(prec ) = 0.61579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.8985 1.9977 1.1176 1.1176 0.6971 0.6971 0.5790 0.5790 0.3490 0.3490
0.3156 0.1391 0.2388 0.1914 0.1951 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.02587629
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399966.32239751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.09529819
PAW double counting = 62728.38718470 -61108.63402178
entropy T*S EENTRO = -0.01830008
eigenvalues EBANDS = -2484.42030748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.62032060 eV
energy without entropy = -398.60202052 energy(sigma->0) = -398.61422057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) :-0.2883617E+01 (-0.7349620E-01)
number of electron 674.0000015 magnetization 32.0892658
augmentation part 200.3952927 magnetization 21.3170588
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.597666 electrons x Angstroem
Tr[quadrupol] -14403.746295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010450 eV
added-field ion interaction 30.442650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55001E+00 rms(broyden)= 0.55000E+00
rms(prec ) = 0.58217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
3.2817 2.1553 1.2585 1.2585 0.6666 0.6666 0.7298 0.7298 0.3503 0.3503
0.4325 0.2963 0.1391 0.2360 0.1869 0.1992 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.08437972
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399963.65996507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.02495337
PAW double counting = 62661.22219282 -61041.02244685
entropy T*S EENTRO = -0.01452800
eigenvalues EBANDS = -2486.40487076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.50393771 eV
energy without entropy = -401.48940971 energy(sigma->0) = -401.49909505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.3960985E+01 (-0.1372016E+00)
number of electron 674.0000015 magnetization 26.1564961
augmentation part 200.2443109 magnetization 16.9035361
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.533387 electrons x Angstroem
Tr[quadrupol] -14404.118125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008323 eV
added-field ion interaction 25.577111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56009E+00 rms(broyden)= 0.56008E+00
rms(prec ) = 0.62075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
5.1731 2.2343 1.3702 1.3702 0.6814 0.6814 0.8153 0.8153 0.5904 0.3503
0.3503 0.3328 0.1391 0.2953 0.2344 0.1896 0.1979 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.22096759
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399968.79147991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.10964699
PAW double counting = 62558.19575971 -60937.24247360
entropy T*S EENTRO = -0.01837576
eigenvalues EBANDS = -2478.20531516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.46492309 eV
energy without entropy = -405.44654732 energy(sigma->0) = -405.45879783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13140
total energy-change (2. order) :-0.3926674E+01 (-0.2000617E+00)
number of electron 674.0000015 magnetization 19.8968145
augmentation part 200.1013720 magnetization 13.3568919
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.429980 electrons x Angstroem
Tr[quadrupol] -14405.204997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005409 eV
added-field ion interaction 18.052717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62655E+00 rms(broyden)= 0.62653E+00
rms(prec ) = 0.68035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
6.5102 2.3411 1.4318 1.4318 0.8574 0.8574 0.6866 0.6866 0.5911 0.3504
0.3504 0.3498 0.3076 0.1391 0.2334 0.2099 0.1953 0.1953 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.69948886
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399983.56989378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13949630
PAW double counting = 62443.14002010 -60821.71618791
entropy T*S EENTRO = -0.02662702
eigenvalues EBANDS = -2457.32424069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39159709 eV
energy without entropy = -409.36497007 energy(sigma->0) = -409.38272141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12684
total energy-change (2. order) :-0.2502249E+01 (-0.1368200E+00)
number of electron 674.0000015 magnetization 19.1634754
augmentation part 200.0368067 magnetization 15.2970121
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.279151 electrons x Angstroem
Tr[quadrupol] -14406.669658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002280 eV
added-field ion interaction 8.388647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59089E+00 rms(broyden)= 0.59088E+00
rms(prec ) = 0.61433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
6.5156 2.3419 1.4326 1.4326 0.8576 0.8576 0.6866 0.6866 0.5904 0.3504
0.3504 0.3493 0.3077 0.1391 0.2334 0.2091 0.1952 0.1952 0.1853 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.03854712
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399999.81867629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11437543
PAW double counting = 62297.56270891 -60675.49853805
entropy T*S EENTRO = -0.01768889
eigenvalues EBANDS = -2432.54092113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89384585 eV
energy without entropy = -411.87615696 energy(sigma->0) = -411.88794956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.7246471E+00 (-0.4371896E-02)
number of electron 674.0000015 magnetization 19.2221841
augmentation part 200.0163609 magnetization 15.6417363
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.253571 electrons x Angstroem
Tr[quadrupol] -14406.788853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001881 eV
added-field ion interaction 6.106814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56575E+00 rms(broyden)= 0.56575E+00
rms(prec ) = 0.58759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
6.5874 2.3471 1.4395 1.4395 0.8589 0.8589 0.6869 0.6869 0.5870 0.3504
0.3504 0.3459 0.3062 0.1391 0.2339 0.2078 0.1948 0.1948 0.1859 0.2052
0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75711347
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400002.83687131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42101384
PAW double counting = 62283.90394212 -60661.77079533
entropy T*S EENTRO = -0.01574080
eigenvalues EBANDS = -2427.34350202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61849297 eV
energy without entropy = -412.60275217 energy(sigma->0) = -412.61324603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.4806225E-01 (-0.1046106E-02)
number of electron 674.0000015 magnetization 18.7254090
augmentation part 200.0173727 magnetization 15.1230789
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.254827 electrons x Angstroem
Tr[quadrupol] -14406.832250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction 6.897389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56545E+00 rms(broyden)= 0.56545E+00
rms(prec ) = 0.58755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
6.8086 2.3319 1.4724 1.4724 0.8224 0.8224 0.6844 0.6844 0.6060 0.4662
0.4662 0.3503 0.3503 0.3493 0.3033 0.1391 0.2337 0.2145 0.1956 0.1956
0.1859 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.54766997
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400002.56872781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37136592
PAW double counting = 62284.77428140 -60662.64404508
entropy T*S EENTRO = -0.01590173
eigenvalues EBANDS = -2428.39754494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66655522 eV
energy without entropy = -412.65065349 energy(sigma->0) = -412.66125464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.2167263E+00 (-0.1025299E-02)
number of electron 674.0000015 magnetization 14.2229592
augmentation part 200.0042733 magnetization 10.7324392
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.226584 electrons x Angstroem
Tr[quadrupol] -14406.893439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 4.780838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56469E+00 rms(broyden)= 0.56469E+00
rms(prec ) = 0.59498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
9.0018 2.1617 1.4280 1.4280 1.3039 1.3039 0.6839 0.6839 0.8785 0.6995
0.6995 0.3503 0.3503 0.3916 0.3295 0.1391 0.2820 0.2555 0.2339 0.1986
0.1870 0.1924 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43151632
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400006.82738101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22709917
PAW double counting = 62287.01212965 -60664.86995294
entropy T*S EENTRO = -0.01535563
eigenvalues EBANDS = -2422.10768414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88328152 eV
energy without entropy = -412.86792589 energy(sigma->0) = -412.87816298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15328
total energy-change (2. order) :-0.8909440E+00 (-0.2842545E-01)
number of electron 674.0000015 magnetization 10.4934464
augmentation part 199.9818024 magnetization 8.2631458
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.089014 electrons x Angstroem
Tr[quadrupol] -14408.545305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 1.612575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49626E+00 rms(broyden)= 0.49625E+00
rms(prec ) = 0.51052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
10.7215 2.0786 1.6614 1.6614 1.3387 1.3387 0.6850 0.6850 0.8187 0.7173
0.7173 0.3503 0.3503 0.3527 0.3527 0.3640 0.3015 0.1391 0.2422 0.2340
0.1977 0.1934 0.1895 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26452329
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400030.83875975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49595728
PAW double counting = 62298.52230637 -60676.76733179
entropy T*S EENTRO = 0.00245036
eigenvalues EBANDS = -2394.71971832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77422550 eV
energy without entropy = -413.77667586 energy(sigma->0) = -413.77504229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14776
total energy-change (2. order) :-0.3508085E+00 (-0.1210355E-01)
number of electron 674.0000015 magnetization 6.5270840
augmentation part 199.9784237 magnetization 4.8375778
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.019105 electrons x Angstroem
Tr[quadrupol] -14409.951787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.346113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45904E+00 rms(broyden)= 0.45904E+00
rms(prec ) = 0.47645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
13.3767 2.0137 2.0137 2.0289 1.1587 1.1587 0.6863 0.6863 0.7469 0.6928
0.6928 0.5670 0.5670 0.3502 0.3502 0.3584 0.1391 0.3034 0.2558 0.2386
0.2356 0.1977 0.1867 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30605645
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400048.97197075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20698477
PAW double counting = 62302.02607170 -60680.55578827
entropy T*S EENTRO = 0.00824262
eigenvalues EBANDS = -2374.41097762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12503404 eV
energy without entropy = -414.13327666 energy(sigma->0) = -414.12778158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14638
total energy-change (2. order) :-0.1571149E-01 (-0.8919656E-02)
number of electron 674.0000015 magnetization 4.9444368
augmentation part 199.9747853 magnetization 3.9023647
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.127771 electrons x Angstroem
Tr[quadrupol] -14411.436420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction -2.314699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49421E+00 rms(broyden)= 0.49420E+00
rms(prec ) = 0.52780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
15.0081 2.0584 2.0584 2.0319 1.0267 1.0267 0.8978 0.8978 0.6854 0.6854
0.7215 0.5963 0.5963 0.3502 0.3502 0.3828 0.3388 0.2925 0.1391 0.2421
0.2348 0.1972 0.1972 0.1925 0.1892 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33700400
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400065.99662668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17034229
PAW double counting = 62303.37142216 -60682.15769756
entropy T*S EENTRO = 0.00589203
eigenvalues EBANDS = -2355.13742884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14074553 eV
energy without entropy = -414.14663757 energy(sigma->0) = -414.14270954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13779
total energy-change (2. order) :-0.1223925E+00 (-0.6450041E-02)
number of electron 674.0000015 magnetization 3.7641907
augmentation part 199.9682142 magnetization 3.0454213
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.157416 electrons x Angstroem
Tr[quadrupol] -14411.953551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction -2.851757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39641E+00 rms(broyden)= 0.39641E+00
rms(prec ) = 0.43337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
17.1245 2.0638 1.9883 1.9883 1.2495 1.2495 0.9819 0.9819 0.6843 0.6843
0.6768 0.6768 0.6630 0.4667 0.3502 0.3502 0.3468 0.1391 0.2957 0.2957
0.2444 0.2348 0.1978 0.1924 0.1909 0.1860 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79969781
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400068.43418026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93884082
PAW double counting = 62296.45155443 -60675.28797270
entropy T*S EENTRO = 0.00838175
eigenvalues EBANDS = -2352.00580690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26313800 eV
energy without entropy = -414.27151976 energy(sigma->0) = -414.26593192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14068
total energy-change (2. order) :-0.6955797E+00 (-0.7428457E-02)
number of electron 674.0000015 magnetization 2.9359209
augmentation part 199.9955254 magnetization 2.4191801
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.155225 electrons x Angstroem
Tr[quadrupol] -14411.771204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction -2.812056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30799E+00 rms(broyden)= 0.30799E+00
rms(prec ) = 0.34607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
18.9578 2.0716 2.0716 2.0279 1.4326 1.4326 1.0294 1.0294 0.6847 0.6847
0.7645 0.7645 0.5966 0.3502 0.3502 0.4627 0.4627 0.3609 0.1391 0.3012
0.2729 0.2404 0.2337 0.1978 0.1926 0.1906 0.1865 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83941904
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400051.09913050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01228048
PAW double counting = 62273.04440963 -60651.86859652
entropy T*S EENTRO = 0.00578054
eigenvalues EBANDS = -2369.15922740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95871767 eV
energy without entropy = -414.96449821 energy(sigma->0) = -414.96064452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13195
total energy-change (2. order) :-0.6390483E+00 (-0.4814240E-02)
number of electron 674.0000015 magnetization 2.2784818
augmentation part 200.0153017 magnetization 1.9283674
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.148268 electrons x Angstroem
Tr[quadrupol] -14411.436300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000643 eV
added-field ion interaction -2.686028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24149E+00 rms(broyden)= 0.24149E+00
rms(prec ) = 0.27346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
20.4220 2.2397 2.2397 1.9309 1.4691 1.4691 1.1000 1.1000 0.8154 0.8154
0.6852 0.6852 0.5973 0.5088 0.5088 0.3502 0.3502 0.3553 0.3101 0.1391
0.2854 0.2428 0.2398 0.2320 0.1979 0.1926 0.1906 0.1862 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96550928
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400031.95429659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13323129
PAW double counting = 62282.58176927 -60661.61319417
entropy T*S EENTRO = 0.00741366
eigenvalues EBANDS = -2387.98454576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59776596 eV
energy without entropy = -415.60517962 energy(sigma->0) = -415.60023718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12074
total energy-change (2. order) :-0.5099877E+00 (-0.2399542E-02)
number of electron 674.0000015 magnetization 1.7447921
augmentation part 200.0338730 magnetization 1.5143785
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.138317 electrons x Angstroem
Tr[quadrupol] -14411.138306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000560 eV
added-field ion interaction -2.918443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20788E+00 rms(broyden)= 0.20788E+00
rms(prec ) = 0.24192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
21.4738 2.3791 2.3791 1.8170 1.4621 1.4621 1.1816 1.1816 0.8419 0.8419
0.6853 0.6853 0.6180 0.5224 0.5224 0.3502 0.3502 0.3864 0.3511 0.1391
0.2922 0.2766 0.2439 0.2344 0.1978 0.1924 0.1901 0.1873 0.1873 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73317788
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400015.97607995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44525674
PAW double counting = 62301.52458209 -60680.79549266
entropy T*S EENTRO = 0.00363154
eigenvalues EBANDS = -2403.30917632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10775363 eV
energy without entropy = -416.11138517 energy(sigma->0) = -416.10896414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.1872887E+00 (-0.1231697E-02)
number of electron 674.0000015 magnetization 1.2323375
augmentation part 200.0500530 magnetization 1.1133948
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.124481 electrons x Angstroem
Tr[quadrupol] -14410.795197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -2.626509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16856E+00 rms(broyden)= 0.16856E+00
rms(prec ) = 0.20350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
22.7187 2.5395 2.5395 1.6507 1.4930 1.4930 1.2795 1.2795 0.8820 0.8820
0.6850 0.6850 0.6308 0.5809 0.5809 0.4661 0.3502 0.3502 0.3385 0.3242
0.2984 0.1391 0.2619 0.2396 0.2339 0.1977 0.1929 0.1904 0.1865 0.1726
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02521768
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -400000.94067740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12439465
PAW double counting = 62314.54437792 -60693.97757125
entropy T*S EENTRO = 0.00432059
eigenvalues EBANDS = -2418.34145162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29504237 eV
energy without entropy = -416.29936296 energy(sigma->0) = -416.29648257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.1013278E+00 (-0.9284990E-03)
number of electron 674.0000015 magnetization 0.9767982
augmentation part 200.0793254 magnetization 0.9619777
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.091989 electrons x Angstroem
Tr[quadrupol] -14410.245287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -1.940930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16341E+00 rms(broyden)= 0.16341E+00
rms(prec ) = 0.20509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
23.2893 2.6440 2.6440 1.6333 1.5238 1.5238 1.3134 1.3134 0.9010 0.9010
0.6846 0.6846 0.6272 0.6272 0.6157 0.3502 0.3502 0.4445 0.4445 0.3599
0.1391 0.3007 0.2902 0.2501 0.2440 0.2342 0.1978 0.1928 0.1905 0.1863
0.1699 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71100255
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399981.23538110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89568231
PAW double counting = 62321.93947095 -60701.49224075
entropy T*S EENTRO = 0.00336034
eigenvalues EBANDS = -2438.48461154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39637019 eV
energy without entropy = -416.39973052 energy(sigma->0) = -416.39749030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) :-0.1480620E-01 (-0.6661594E-03)
number of electron 674.0000015 magnetization 0.9705097
augmentation part 200.1007891 magnetization 0.9936360
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.056999 electrons x Angstroem
Tr[quadrupol] -14409.576368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -1.202661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14375E+00 rms(broyden)= 0.14375E+00
rms(prec ) = 0.17942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
23.4720 2.7721 2.7721 1.6864 1.6051 1.6051 1.2935 1.2935 0.9325 0.9325
0.6846 0.6846 0.7284 0.7284 0.5914 0.5237 0.5237 0.3502 0.3502 0.3493
0.3275 0.1391 0.2952 0.2787 0.2455 0.2391 0.2341 0.1978 0.1928 0.1905
0.1863 0.1700 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44942443
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399961.58914578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78470961
PAW double counting = 62327.14735158 -60706.74841224
entropy T*S EENTRO = 0.00285934
eigenvalues EBANDS = -2458.72431039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41117638 eV
energy without entropy = -416.41403573 energy(sigma->0) = -416.41212950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.6965483E-01 (-0.7447761E-03)
number of electron 674.0000015 magnetization 0.9888084
augmentation part 200.1151164 magnetization 0.9858976
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.015441 electrons x Angstroem
Tr[quadrupol] -14408.732611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.648298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11003E+00 rms(broyden)= 0.11002E+00
rms(prec ) = 0.13027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
23.5323 2.8967 2.8967 1.7021 1.7021 1.6943 1.2725 1.2725 0.9910 0.9910
0.6849 0.6849 0.7764 0.7764 0.5822 0.5442 0.5442 0.3502 0.3502 0.3497
0.3497 0.3022 0.2931 0.1391 0.2497 0.2452 0.2345 0.2207 0.1978 0.1929
0.1904 0.1863 0.1698 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00387532
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399939.32861674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63944333
PAW double counting = 62336.01806256 -60715.64618791
entropy T*S EENTRO = 0.00270436
eigenvalues EBANDS = -2481.43645921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48083122 eV
energy without entropy = -416.48353558 energy(sigma->0) = -416.48173267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.9689750E-01 (-0.6772210E-03)
number of electron 674.0000015 magnetization 0.9700388
augmentation part 200.1314693 magnetization 0.9398384
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.043910 electrons x Angstroem
Tr[quadrupol] -14407.809010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.105603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87337E-01 rms(broyden)= 0.87335E-01
rms(prec ) = 0.10083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
23.5887 3.3959 2.6114 1.7771 1.7771 1.6975 1.2684 1.2684 1.0495 1.0495
0.6850 0.6850 0.7901 0.7901 0.5605 0.5605 0.5694 0.3502 0.3502 0.3788
0.3505 0.3505 0.1391 0.2928 0.2760 0.2488 0.2398 0.2340 0.1978 0.1929
0.1904 0.1863 0.1799 0.1701 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75772708
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399915.21104624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46967321
PAW double counting = 62344.87399707 -60724.53231900
entropy T*S EENTRO = 0.00179146
eigenvalues EBANDS = -2508.20389935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57772872 eV
energy without entropy = -416.57952018 energy(sigma->0) = -416.57832587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.5007670E-01 (-0.4626198E-03)
number of electron 674.0000015 magnetization 0.8612763
augmentation part 200.1469134 magnetization 0.8146483
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.093650 electrons x Angstroem
Tr[quadrupol] -14407.012751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 4.211330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65429E-01 rms(broyden)= 0.65427E-01
rms(prec ) = 0.73757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
23.7063 3.8063 2.4039 1.8895 1.8895 1.7787 1.2844 1.2844 1.1414 1.1414
0.8341 0.8341 0.6849 0.6849 0.6440 0.6440 0.5224 0.5224 0.3502 0.3502
0.4241 0.3562 0.3030 0.3030 0.1391 0.2719 0.2340 0.2431 0.2400 0.1978
0.1928 0.1904 0.1863 0.1702 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86325340
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399894.53042863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35979179
PAW double counting = 62349.00314383 -60728.67446558
entropy T*S EENTRO = 0.00191794
eigenvalues EBANDS = -2530.91736523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62780542 eV
energy without entropy = -416.62972335 energy(sigma->0) = -416.62844473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) :-0.8442766E-01 (-0.6575993E-03)
number of electron 674.0000015 magnetization 0.8372243
augmentation part 200.1713125 magnetization 0.7854256
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.161265 electrons x Angstroem
Tr[quadrupol] -14405.906871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000761 eV
added-field ion interaction 7.251869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49743E-01 rms(broyden)= 0.49741E-01
rms(prec ) = 0.54023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
23.6463 4.0851 2.2064 2.2064 1.9306 1.9306 1.3132 1.3132 1.1969 1.1969
0.8624 0.8624 0.6848 0.6848 0.7245 0.7245 0.5523 0.5523 0.4889 0.3502
0.3502 0.3625 0.3552 0.1391 0.3070 0.2965 0.2688 0.2436 0.2340 0.2386
0.1978 0.1928 0.1904 0.1863 0.1700 0.1669 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90328889
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399866.07942748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20023178
PAW double counting = 62347.59104304 -60727.25150237
entropy T*S EENTRO = 0.00185552
eigenvalues EBANDS = -2562.34406953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71223308 eV
energy without entropy = -416.71408860 energy(sigma->0) = -416.71285159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.7929357E-01 (-0.5791333E-03)
number of electron 674.0000015 magnetization 0.7974341
augmentation part 200.1848116 magnetization 0.7179414
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.225156 electrons x Angstroem
Tr[quadrupol] -14404.666876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001483 eV
added-field ion interaction 8.781416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44241E-01 rms(broyden)= 0.44238E-01
rms(prec ) = 0.45926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
23.6129 4.5346 2.2899 2.2899 2.0221 2.0221 1.3255 1.3255 1.3221 1.3221
0.6849 0.6849 0.8422 0.8422 0.8103 0.8103 0.5754 0.5754 0.5280 0.3502
0.3502 0.4132 0.3514 0.3514 0.1391 0.2994 0.2994 0.2679 0.2436 0.2342
0.2385 0.1978 0.1928 0.1904 0.1863 0.1700 0.1669 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.43211321
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399838.17726829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07547086
PAW double counting = 62347.43958220 -60727.06598040
entropy T*S EENTRO = 0.00198803
eigenvalues EBANDS = -2591.76377931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79152664 eV
energy without entropy = -416.79351467 energy(sigma->0) = -416.79218932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.7303043E-01 (-0.6922354E-03)
number of electron 674.0000015 magnetization 0.4925649
augmentation part 200.1886225 magnetization 0.3871599
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.282708 electrons x Angstroem
Tr[quadrupol] -14403.434694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002338 eV
added-field ion interaction 10.182528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47270E-01 rms(broyden)= 0.47268E-01
rms(prec ) = 0.50309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
23.8474 5.9940 2.5899 2.5899 1.8533 1.8533 1.4959 1.4959 1.2988 1.2988
1.1282 0.6849 0.6849 0.8272 0.8272 0.8110 0.5977 0.5977 0.5435 0.5435
0.3502 0.3502 0.3716 0.3580 0.1391 0.3024 0.3024 0.2777 0.2636 0.2435
0.2341 0.2384 0.1978 0.1928 0.1904 0.1863 0.1700 0.1669 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.83236956
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399811.58072381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97688209
PAW double counting = 62350.40266207 -60730.00367958
entropy T*S EENTRO = 0.00213142
eigenvalues EBANDS = -2619.76054589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86455707 eV
energy without entropy = -416.86668849 energy(sigma->0) = -416.86526754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.8396384E-01 (-0.7078027E-03)
number of electron 674.0000015 magnetization 0.2064873
augmentation part 200.1958349 magnetization 0.1410783
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.321723 electrons x Angstroem
Tr[quadrupol] -14402.509643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003028 eV
added-field ion interaction 11.587742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42138E-01 rms(broyden)= 0.42137E-01
rms(prec ) = 0.45505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
24.1363 7.1951 2.8958 2.8958 1.8883 1.6345 1.6345 1.2863 1.2863 1.3376
1.3376 0.6849 0.6849 0.8306 0.8306 0.7547 0.7547 0.5860 0.5498 0.5498
0.3502 0.3502 0.4046 0.3597 0.3597 0.1391 0.3004 0.3004 0.2716 0.2529
0.2443 0.2341 0.2381 0.1978 0.1928 0.1904 0.1863 0.1700 0.1669 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.23689459
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399790.10201417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85535870
PAW double counting = 62355.06729377 -60734.70634871
entropy T*S EENTRO = 0.00234350
eigenvalues EBANDS = -2642.56839564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94852092 eV
energy without entropy = -416.95086441 energy(sigma->0) = -416.94930208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.6716652E-01 (-0.3700084E-03)
number of electron 674.0000015 magnetization 0.1881331
augmentation part 200.2004825 magnetization 0.1724914
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.329807 electrons x Angstroem
Tr[quadrupol] -14402.125605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003182 eV
added-field ion interaction 11.878902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34211E-01 rms(broyden)= 0.34211E-01
rms(prec ) = 0.37454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
24.1341 8.0662 2.8735 2.8735 2.0522 1.7831 1.7831 1.2985 1.2985 1.2969
1.2969 0.6849 0.6849 0.8543 0.8543 0.8176 0.8176 0.5755 0.5755 0.5650
0.4882 0.3502 0.3502 0.3882 0.3617 0.1391 0.3259 0.3046 0.2986 0.2693
0.2452 0.2445 0.2340 0.2385 0.1978 0.1928 0.1904 0.1863 0.1700 0.1669
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.52790005
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399781.20717237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76716161
PAW double counting = 62355.91089779 -60735.58126880
entropy T*S EENTRO = 0.00228129
eigenvalues EBANDS = -2651.70183406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01568744 eV
energy without entropy = -417.01796873 energy(sigma->0) = -417.01644787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.5106328E-01 (-0.2277542E-03)
number of electron 674.0000015 magnetization 0.2237510
augmentation part 200.1970120 magnetization 0.2086095
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.323048 electrons x Angstroem
Tr[quadrupol] -14402.008038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003053 eV
added-field ion interaction 11.635455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30608E-01 rms(broyden)= 0.30608E-01
rms(prec ) = 0.35060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
24.0837 8.6569 2.7008 2.7008 2.3503 1.9068 1.9068 1.3245 1.3245 1.3006
1.3006 0.9418 0.9418 0.6849 0.6849 0.8059 0.8059 0.6024 0.6024 0.5293
0.5293 0.4888 0.3502 0.3502 0.3823 0.3491 0.1391 0.3241 0.2987 0.2987
0.2690 0.2451 0.2437 0.2341 0.2383 0.1978 0.1928 0.1904 0.1863 0.1700
0.1669 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28458233
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399780.03981324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72472475
PAW double counting = 62359.67546180 -60739.37629552
entropy T*S EENTRO = 0.00225074
eigenvalues EBANDS = -2652.60400865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06675072 eV
energy without entropy = -417.06900147 energy(sigma->0) = -417.06750097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.4273098E-01 (-0.2044318E-03)
number of electron 674.0000015 magnetization 0.1190695
augmentation part 200.1895309 magnetization 0.0922294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.309305 electrons x Angstroem
Tr[quadrupol] -14401.993144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002799 eV
added-field ion interaction 11.140473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26915E-01 rms(broyden)= 0.26915E-01
rms(prec ) = 0.32371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
24.2193 8.8950 3.1300 2.3733 2.3733 2.0340 2.0340 1.3837 1.3837 1.3291
1.3291 1.0026 1.0026 0.6849 0.6849 0.8254 0.8254 0.6162 0.6162 0.5730
0.5730 0.5287 0.3502 0.3502 0.4162 0.3594 0.3594 0.1391 0.3140 0.2975
0.2975 0.2691 0.2440 0.2440 0.2340 0.2382 0.1978 0.1928 0.1904 0.1863
0.1700 0.1669 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78985477
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399781.66981856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70229493
PAW double counting = 62362.77874714 -60742.49860352
entropy T*S EENTRO = 0.00218554
eigenvalues EBANDS = -2650.48048907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10948170 eV
energy without entropy = -417.11166725 energy(sigma->0) = -417.11021022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.3486535E-01 (-0.1874187E-03)
number of electron 674.0000015 magnetization -0.0003592
augmentation part 200.1833755 magnetization -0.0102055
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.284305 electrons x Angstroem
Tr[quadrupol] -14402.144134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002365 eV
added-field ion interaction 10.240042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16515E-01 rms(broyden)= 0.16514E-01
rms(prec ) = 0.19982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
24.4011 9.4098 3.7235 2.4502 2.4502 2.0098 2.0098 1.5379 1.5379 1.2984
1.2984 1.0745 1.0745 0.6849 0.6849 0.8273 0.8273 0.7123 0.6347 0.5938
0.5938 0.5173 0.5173 0.3502 0.3502 0.3860 0.3524 0.3396 0.1391 0.3060
0.2984 0.2906 0.2689 0.2439 0.2439 0.2340 0.2383 0.1978 0.1928 0.1904
0.1863 0.1700 0.1669 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88985799
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399786.53697990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68788522
PAW double counting = 62361.80227266 -60741.53404242
entropy T*S EENTRO = 0.00236881
eigenvalues EBANDS = -2644.72205647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14434705 eV
energy without entropy = -417.14671586 energy(sigma->0) = -417.14513666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.3528583E-01 (-0.1373389E-03)
number of electron 674.0000015 magnetization -0.0431622
augmentation part 200.1796893 magnetization -0.0316898
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.261534 electrons x Angstroem
Tr[quadrupol] -14402.286492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002001 eV
added-field ion interaction 9.419855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13060E-01 rms(broyden)= 0.13059E-01
rms(prec ) = 0.14479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
24.5021 9.2416 2.9853 2.2049 2.2049 1.3646 1.3646 1.5092 1.5092 1.1316
1.1316 0.8168 0.8168 0.6906 0.6906 0.6041 0.5467 0.5467 0.4059 0.4059
0.4827 0.4225 0.1275 0.3691 0.3691 0.1650 0.1669 0.1696 0.1946 0.1880
0.1880 0.3217 0.2949 0.2949 0.2738 0.2666 0.2346 0.2372 0.2416 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.07003457
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399790.64534994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66565999
PAW double counting = 62358.83760784 -60738.56709480
entropy T*S EENTRO = 0.00240729
eigenvalues EBANDS = -2639.80924489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17963289 eV
energy without entropy = -417.18204018 energy(sigma->0) = -417.18043532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.2631204E-02 (-0.3466186E-04)
number of electron 674.0000015 magnetization 0.0345349
augmentation part 200.1772376 magnetization 0.0545427
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.252936 electrons x Angstroem
Tr[quadrupol] -14402.380635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001872 eV
added-field ion interaction 9.110204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99888E-02 rms(broyden)= 0.99881E-02
rms(prec ) = 0.10625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
24.2803 9.7667 2.9438 2.3965 2.3965 1.3598 1.3598 1.5097 1.5097 1.0980
1.0980 0.8189 0.8189 0.7525 0.7525 0.5867 0.5867 0.6071 0.4392 0.4392
0.4990 0.4767 0.3812 0.3812 0.1221 0.3543 0.3150 0.2943 0.2943 0.1650
0.1669 0.1697 0.1948 0.1879 0.1879 0.2693 0.2560 0.2371 0.2371 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76051218
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399793.24180067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67058567
PAW double counting = 62353.58308720 -60733.26649444
entropy T*S EENTRO = 0.00249063
eigenvalues EBANDS = -2636.95699172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18226409 eV
energy without entropy = -417.18475472 energy(sigma->0) = -417.18309430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.2513773E-01 (-0.4479800E-04)
number of electron 674.0000015 magnetization 0.0558315
augmentation part 200.1729004 magnetization 0.0597541
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.244482 electrons x Angstroem
Tr[quadrupol] -14402.475082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001749 eV
added-field ion interaction 9.535152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67161E-02 rms(broyden)= 0.67157E-02
rms(prec ) = 0.77857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
24.2222 10.1408 2.9456 2.5694 2.5694 1.6461 1.6461 1.3426 1.3426 1.1671
1.1671 0.8094 0.8094 0.8257 0.8257 0.5962 0.5962 0.6040 0.5348 0.4290
0.4290 0.4802 0.4340 0.1251 0.3838 0.3838 0.3446 0.1650 0.1669 0.1697
0.1878 0.1878 0.1950 0.3050 0.2952 0.2952 0.2693 0.2536 0.2363 0.2363
0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18558324
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399795.08690227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64951524
PAW double counting = 62353.70663252 -60733.37956380
entropy T*S EENTRO = 0.00237329
eigenvalues EBANDS = -2635.55138710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20740182 eV
energy without entropy = -417.20977511 energy(sigma->0) = -417.20819292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.2549948E-01 (-0.3589205E-04)
number of electron 674.0000015 magnetization 0.0097536
augmentation part 200.1703360 magnetization 0.0077820
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.231913 electrons x Angstroem
Tr[quadrupol] -14402.599837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001573 eV
added-field ion interaction 9.736870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69702E-02 rms(broyden)= 0.69697E-02
rms(prec ) = 0.95490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
24.3386 10.5718 2.9605 2.6390 2.6390 1.7320 1.7320 1.3293 1.3293 1.1751
1.1751 1.1091 0.8073 0.8073 0.6841 0.6841 0.6060 0.5664 0.5664 0.4285
0.4285 0.4901 0.4960 0.4155 0.1263 0.3761 0.3721 0.3247 0.1650 0.1669
0.1697 0.1878 0.1878 0.1950 0.3041 0.2922 0.2922 0.2689 0.2478 0.2377
0.2377 0.2387 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.38747704
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399797.38166864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62545826
PAW double counting = 62352.18144593 -60731.83940651
entropy T*S EENTRO = 0.00231205
eigenvalues EBANDS = -2633.47486649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23290131 eV
energy without entropy = -417.23521336 energy(sigma->0) = -417.23367199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9659
total energy-change (2. order) :-0.1361723E-01 (-0.1471641E-04)
number of electron 674.0000015 magnetization -0.0125901
augmentation part 200.1720116 magnetization -0.0075259
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.225223 electrons x Angstroem
Tr[quadrupol] -14402.627277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction 9.455991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60728E-02 rms(broyden)= 0.60727E-02
rms(prec ) = 0.90677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
24.3665 11.5410 2.9515 2.7923 2.7923 1.9497 1.6023 1.6023 1.3459 1.3459
1.1181 1.1181 0.8409 0.8409 0.7320 0.7320 0.6020 0.6020 0.6137 0.4185
0.4185 0.4998 0.4998 0.4808 0.1345 0.3829 0.3829 0.3613 0.1651 0.1669
0.1696 0.1949 0.1886 0.1879 0.3160 0.2962 0.2950 0.2810 0.2689 0.2469
0.2378 0.2378 0.2387 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.10668754
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399797.92449901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61015855
PAW double counting = 62350.39264433 -60730.04496878
entropy T*S EENTRO = 0.00237195
eigenvalues EBANDS = -2632.65526016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24651853 eV
energy without entropy = -417.24889048 energy(sigma->0) = -417.24730918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9617
total energy-change (2. order) :-0.6015797E-02 (-0.1347506E-04)
number of electron 674.0000015 magnetization 0.0039135
augmentation part 200.1737562 magnetization 0.0113713
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.221661 electrons x Angstroem
Tr[quadrupol] -14402.728033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction 11.290506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45136E-02 rms(broyden)= 0.45135E-02
rms(prec ) = 0.62979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
21.0747 10.0083 2.4193 2.3213 2.0724 2.0724 1.4865 1.4865 1.1658 1.1658
0.8911 0.8911 0.7184 0.6685 0.6685 0.5355 0.5355 0.5317 0.5317 0.4067
0.4067 0.3849 0.3508 0.3409 0.1526 0.3213 0.1663 0.1656 0.1702 0.1930
0.1930 0.1986 0.3044 0.2898 0.2762 0.2693 0.2273 0.2472 0.2408 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.94124903
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399798.02377668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60363604
PAW double counting = 62349.27778334 -60728.92752244
entropy T*S EENTRO = 0.00242347
eigenvalues EBANDS = -2634.39267415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25253433 eV
energy without entropy = -417.25495780 energy(sigma->0) = -417.25334216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7570
total energy-change (2. order) : 0.2190516E-03 (-0.2862672E-05)
number of electron 674.0000015 magnetization 0.0065708
augmentation part 200.1742279 magnetization 0.0100592
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.224911 electrons x Angstroem
Tr[quadrupol] -14402.715382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction 11.456016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29919E-02 rms(broyden)= 0.29914E-02
rms(prec ) = 0.34398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
21.1931 10.4352 2.7039 2.1112 2.1112 2.1581 1.4809 1.4809 1.1522 1.1522
0.9237 0.9237 0.7391 0.7391 0.6662 0.5626 0.5626 0.5389 0.5389 0.4270
0.4270 0.1006 0.4130 0.3785 0.3456 0.3456 0.1649 0.1665 0.1693 0.1886
0.1886 0.1957 0.3137 0.3043 0.2891 0.2690 0.2323 0.2465 0.2414 0.2414
0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10671657
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399797.75989253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60564690
PAW double counting = 62350.45290940 -60730.11041127
entropy T*S EENTRO = 0.00243730
eigenvalues EBANDS = -2634.81606871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25231528 eV
energy without entropy = -417.25475258 energy(sigma->0) = -417.25312771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6761
total energy-change (2. order) :-0.5013639E-03 (-0.1445441E-05)
number of electron 674.0000015 magnetization -0.0105205
augmentation part 200.1738987 magnetization -0.0083392
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.220977 electrons x Angstroem
Tr[quadrupol] -14402.850962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction 13.233619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14214E-02 rms(broyden)= 0.14212E-02
rms(prec ) = 0.15232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
21.2051 10.6682 2.8798 2.2039 2.1444 2.1444 1.4585 1.4585 1.1538 1.1538
1.3331 0.9231 0.9231 0.8079 0.6586 0.6186 0.6186 0.5223 0.5223 0.4615
0.4615 0.4962 0.1205 0.3928 0.3817 0.3384 0.3384 0.1651 0.1663 0.1693
0.1892 0.1892 0.1951 0.3169 0.3081 0.2904 0.2738 0.2689 0.2319 0.2467
0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88437024
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399798.72516565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60747839
PAW double counting = 62350.65118793 -60730.30887355
entropy T*S EENTRO = 0.00242969
eigenvalues EBANDS = -2635.63059075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25281664 eV
energy without entropy = -417.25524633 energy(sigma->0) = -417.25362654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7154
total energy-change (2. order) :-0.8780147E-03 (-0.1976084E-05)
number of electron 674.0000015 magnetization -0.0114617
augmentation part 200.1744036 magnetization -0.0065806
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.217973 electrons x Angstroem
Tr[quadrupol] -14402.972853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001390 eV
added-field ion interaction 15.004765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14136E-02 rms(broyden)= 0.14133E-02
rms(prec ) = 0.15439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
21.2119 10.7959 3.0678 2.2045 2.1500 2.1500 1.5468 1.5468 1.4814 1.1464
1.1464 0.9488 0.9488 0.7702 0.6903 0.6476 0.6476 0.5362 0.5362 0.4670
0.4670 0.4555 0.1247 0.4073 0.3890 0.3690 0.3383 0.3383 0.1651 0.1664
0.1693 0.1895 0.1895 0.1951 0.3162 0.3074 0.2906 0.2689 0.2734 0.2317
0.2468 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.65555531
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399799.29577117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60716324
PAW double counting = 62350.77487509 -60730.43402000
entropy T*S EENTRO = 0.00243668
eigenvalues EBANDS = -2636.83028086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25369466 eV
energy without entropy = -417.25613134 energy(sigma->0) = -417.25450689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6643
total energy-change (2. order) :-0.4015301E-03 (-0.9129607E-06)
number of electron 674.0000015 magnetization -0.0054979
augmentation part 200.1744415 magnetization -0.0007583
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.216812 electrons x Angstroem
Tr[quadrupol] -14403.079663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 16.865458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98884E-03 rms(broyden)= 0.98856E-03
rms(prec ) = 0.10526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
21.3104 11.0437 3.3579 2.1277 2.1277 2.1246 1.5771 1.5771 1.3718 1.3718
1.1331 1.1331 0.8527 0.8527 0.8421 0.6483 0.6483 0.5275 0.5275 0.5469
0.5469 0.4227 0.4227 0.1207 0.4108 0.3867 0.3479 0.3479 0.1651 0.1693
0.1664 0.1888 0.1888 0.1949 0.3125 0.3125 0.2939 0.2895 0.2689 0.2715
0.2324 0.2468 0.2409 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.51626287
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399799.56191374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60744018
PAW double counting = 62350.86428647 -60730.52344098
entropy T*S EENTRO = 0.00243682
eigenvalues EBANDS = -2638.42551487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25409619 eV
energy without entropy = -417.25653301 energy(sigma->0) = -417.25490846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5668
total energy-change (2. order) :-0.2842619E-03 (-0.6546707E-06)
number of electron 674.0000015 magnetization -0.0033291
augmentation part 200.1743456 magnetization -0.0002412
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.215912 electrons x Angstroem
Tr[quadrupol] -14402.889325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001364 eV
added-field ion interaction 12.930298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77583E-03 rms(broyden)= 0.77549E-03
rms(prec ) = 0.86793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
14.4494 10.0072 3.1370 2.1747 2.1747 1.9816 1.0131 1.0131 1.4425 1.3499
1.1189 0.9432 0.7373 0.5021 0.5021 0.5817 0.5817 0.5526 0.5526 0.4525
0.1123 0.3999 0.3810 0.3810 0.3575 0.1694 0.1650 0.1664 0.1902 0.2049
0.3292 0.3135 0.3020 0.2325 0.2370 0.2419 0.2472 0.2804 0.2675 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.58111445
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399799.83063423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60824067
PAW double counting = 62350.94416609 -60730.60260384
entropy T*S EENTRO = 0.00243273
eigenvalues EBANDS = -2634.22344338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25438045 eV
energy without entropy = -417.25681318 energy(sigma->0) = -417.25519136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5174
total energy-change (2. order) :-0.9100074E-04 (-0.2562284E-06)
number of electron 674.0000015 magnetization -0.0022037
augmentation part 200.1742717 magnetization 0.0001800
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.215098 electrons x Angstroem
Tr[quadrupol] -14402.802221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001354 eV
added-field ion interaction 10.956220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75799E-03 rms(broyden)= 0.75765E-03
rms(prec ) = 0.91631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
14.4608 10.1074 3.2313 2.2884 2.2884 1.9552 1.9552 1.3752 1.0131 1.0131
1.0514 1.0514 0.7332 0.7261 0.5513 0.5513 0.5986 0.5477 0.5477 0.4502
0.0994 0.3967 0.3803 0.3714 0.3486 0.3486 0.1694 0.1650 0.1664 0.1895
0.2014 0.3241 0.3092 0.3003 0.2322 0.2370 0.2421 0.2472 0.2779 0.2630
0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.60704643
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.15213967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60902930
PAW double counting = 62350.97265617 -60730.63066557
entropy T*S EENTRO = 0.00243517
eigenvalues EBANDS = -2631.92918033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25447145 eV
energy without entropy = -417.25690662 energy(sigma->0) = -417.25528318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5095
total energy-change (2. order) :-0.2561295E-03 (-0.3978181E-06)
number of electron 674.0000015 magnetization -0.0014730
augmentation part 200.1741407 magnetization 0.0002766
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.214390 electrons x Angstroem
Tr[quadrupol] -14402.807670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction 10.920128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36367E-03 rms(broyden)= 0.36295E-03
rms(prec ) = 0.40688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
14.4585 10.2676 3.4440 2.4534 2.1069 2.1069 2.1045 1.3698 1.0164 1.0164
1.0466 1.0466 0.8196 0.7321 0.5749 0.5749 0.5917 0.5390 0.5390 0.5326
0.4508 0.0994 0.3978 0.3849 0.3668 0.3440 0.3440 0.1694 0.1650 0.1664
0.1894 0.2014 0.3179 0.3060 0.3010 0.2751 0.2687 0.2323 0.2571 0.2370
0.2421 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57096387
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.35881664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60940237
PAW double counting = 62351.15370925 -60730.81180768
entropy T*S EENTRO = 0.00243498
eigenvalues EBANDS = -2631.68696079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25472758 eV
energy without entropy = -417.25716256 energy(sigma->0) = -417.25553924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.1209278E-03 (-0.1313555E-06)
number of electron 674.0000015 magnetization 0.0004378
augmentation part 200.1741109 magnetization 0.0018337
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.214119 electrons x Angstroem
Tr[quadrupol] -14402.809611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction 10.906355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36443E-03 rms(broyden)= 0.36376E-03
rms(prec ) = 0.45406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
14.5968 10.5267 3.6753 2.4224 2.1419 2.0944 2.0944 1.0142 1.0142 1.3525
1.1579 1.0100 1.0100 0.7099 0.7099 0.5352 0.5352 0.5968 0.5616 0.5616
0.4725 0.1000 0.3965 0.3965 0.3431 0.3431 0.3646 0.3478 0.1694 0.1650
0.1664 0.1893 0.2005 0.3162 0.3036 0.2966 0.2742 0.2685 0.2555 0.2334
0.2361 0.2421 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.55719393
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.43779416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60951209
PAW double counting = 62351.18563554 -60730.84377400
entropy T*S EENTRO = 0.00243388
eigenvalues EBANDS = -2631.59440284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25484851 eV
energy without entropy = -417.25728239 energy(sigma->0) = -417.25565980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3404
total energy-change (2. order) :-0.9092096E-04 (-0.8629144E-07)
number of electron 674.0000015 magnetization 0.0010294
augmentation part 200.1740515 magnetization 0.0018236
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.213722 electrons x Angstroem
Tr[quadrupol] -14402.845671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction 11.523769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32494E-03 rms(broyden)= 0.32419E-03
rms(prec ) = 0.43356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
14.5845 10.6672 3.8044 2.3149 2.3149 2.0148 2.0148 1.4253 1.4253 1.0134
1.0134 1.0388 1.0388 0.7491 0.7491 0.5474 0.5474 0.5997 0.5997 0.5396
0.5396 0.1029 0.4343 0.3970 0.3832 0.3733 0.3508 0.3508 0.1694 0.1650
0.1664 0.1891 0.2005 0.3346 0.3150 0.3016 0.2938 0.2739 0.2687 0.2337
0.2365 0.2421 0.2538 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.17461325
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.56473735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60980265
PAW double counting = 62351.18042345 -60730.83855923
entropy T*S EENTRO = 0.00243333
eigenvalues EBANDS = -2632.08526259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25493943 eV
energy without entropy = -417.25737276 energy(sigma->0) = -417.25575054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) :-0.8323888E-04 (-0.7266976E-07)
number of electron 674.0000015 magnetization 0.0007111
augmentation part 200.1740233 magnetization 0.0011992
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.213390 electrons x Angstroem
Tr[quadrupol] -14402.881756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction 12.142558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20603E-03 rms(broyden)= 0.20485E-03
rms(prec ) = 0.25927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
11.2911 3.7128 3.0580 2.2956 2.2956 1.8973 1.3159 1.3159 1.0454 1.0454
1.1303 0.9234 0.6863 0.6863 0.7440 0.7440 0.6367 0.5994 0.4936 0.4936
0.0885 0.4551 0.4023 0.1650 0.1664 0.1692 0.1946 0.3822 0.3403 0.3250
0.3250 0.3116 0.3016 0.2938 0.2378 0.2418 0.2487 0.2553 0.2666 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79340598
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.68938047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61003729
PAW double counting = 62351.16692067 -60730.82522534
entropy T*S EENTRO = 0.00243534
eigenvalues EBANDS = -2632.57956320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25502267 eV
energy without entropy = -417.25745801 energy(sigma->0) = -417.25583445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.9206615E-04 (-0.1006711E-06)
number of electron 674.0000015 magnetization 0.0003728
augmentation part 200.1740177 magnetization 0.0007477
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.212958 electrons x Angstroem
Tr[quadrupol] -14402.951010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction 13.388781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13708E-03 rms(broyden)= 0.13529E-03
rms(prec ) = 0.14623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
11.4233 3.7698 3.1870 3.0163 2.1322 2.1322 1.4180 1.2276 1.2276 1.0237
1.0237 0.9280 0.6837 0.6837 0.8108 0.7476 0.0857 0.6436 0.6136 0.5872
0.5063 0.5063 0.4077 0.1650 0.1664 0.1691 0.1942 0.3832 0.3754 0.3419
0.3186 0.3186 0.3072 0.3016 0.2378 0.2411 0.2488 0.2553 0.2858 0.2666
0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.03963404
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.84156985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61027148
PAW double counting = 62351.15035924 -60730.80902178
entropy T*S EENTRO = 0.00243359
eigenvalues EBANDS = -2633.67356852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25511473 eV
energy without entropy = -417.25754832 energy(sigma->0) = -417.25592593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3004
total energy-change (2. order) :-0.6695061E-04 (-0.4223063E-07)
number of electron 674.0000015 magnetization 0.0001180
augmentation part 200.1740180 magnetization 0.0004171
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.212796 electrons x Angstroem
Tr[quadrupol] -14403.016599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001325 eV
added-field ion interaction 14.648342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13244E-03 rms(broyden)= 0.13060E-03
rms(prec ) = 0.14448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
11.5365 3.7283 3.7283 3.0572 2.1515 2.1515 1.4204 1.2363 1.2363 1.0269
1.0269 0.9301 0.8708 0.6870 0.6870 0.7418 0.6905 0.6659 0.5906 0.0866
0.5022 0.5022 0.1650 0.1663 0.1691 0.1942 0.4106 0.3995 0.3821 0.3475
0.3184 0.3184 0.3143 0.2349 0.2410 0.2535 0.2489 0.2666 0.3016 0.2740
0.2947 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.29919714
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.89696785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61032335
PAW double counting = 62351.13832154 -60730.79715816
entropy T*S EENTRO = 0.00243472
eigenvalues EBANDS = -2634.87767948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25518168 eV
energy without entropy = -417.25761641 energy(sigma->0) = -417.25599326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2603
total energy-change (2. order) :-0.4134639E-04 (-0.2176189E-07)
number of electron 674.0000015 magnetization 0.0001485
augmentation part 200.1740302 magnetization 0.0004287
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.212731 electrons x Angstroem
Tr[quadrupol] -14403.048943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction 15.278627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12665E-03 rms(broyden)= 0.12472E-03
rms(prec ) = 0.13903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
11.5544 4.5698 3.5842 3.0573 2.1946 2.1310 1.4394 1.2928 1.2928 1.1239
1.0056 1.0056 0.9183 0.6881 0.6881 0.7637 0.7637 0.6436 0.6121 0.5891
0.0850 0.4982 0.4982 0.4088 0.1647 0.1663 0.1692 0.1931 0.1931 0.3830
0.3768 0.3323 0.3232 0.3232 0.3042 0.3015 0.2407 0.2429 0.2666 0.2490
0.2570 0.2886 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.92948294
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.91600320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61029632
PAW double counting = 62351.12419930 -60730.78307614
entropy T*S EENTRO = 0.00243478
eigenvalues EBANDS = -2635.48890408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25522303 eV
energy without entropy = -417.25765781 energy(sigma->0) = -417.25603462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2549
total energy-change (2. order) :-0.2615735E-04 (-0.1852236E-07)
number of electron 674.0000015 magnetization 0.0000679
augmentation part 200.1740321 magnetization 0.0002748
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.212666 electrons x Angstroem
Tr[quadrupol] -14403.081434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001323 eV
added-field ion interaction 15.908420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82709E-04 rms(broyden)= 0.79732E-04
rms(prec ) = 0.88096E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
11.6004 5.2188 3.6597 3.0653 2.2872 2.0481 1.5297 1.5297 1.3556 1.2528
0.9973 0.9973 0.9170 0.8619 0.6902 0.6902 0.7491 0.6518 0.6518 0.0796
0.5911 0.4989 0.4989 0.4526 0.4071 0.1944 0.1646 0.1662 0.1692 0.1743
0.3824 0.3614 0.3296 0.3230 0.3230 0.3035 0.3012 0.2407 0.2423 0.2848
0.2566 0.2666 0.2738 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.55927718
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.93854256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61030332
PAW double counting = 62351.11414017 -60730.77295554
entropy T*S EENTRO = 0.00243415
eigenvalues EBANDS = -2636.09625298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25524919 eV
energy without entropy = -417.25768334 energy(sigma->0) = -417.25606057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2591
total energy-change (2. order) :-0.2687222E-04 (-0.1913462E-07)
number of electron 674.0000015 magnetization 0.0002798
augmentation part 200.1740408 magnetization 0.0004516
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.212929 electrons x Angstroem
Tr[quadrupol] -14402.727029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001326 eV
added-field ion interaction 8.939835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24228E-03 rms(broyden)= 0.24127E-03
rms(prec ) = 0.34666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
11.2944 3.6008 3.6008 2.7442 2.1869 1.7571 1.5495 1.3745 1.2609 1.2609
1.0190 0.8971 0.8971 0.0035 0.7363 0.6934 0.6934 0.6354 0.5889 0.5889
0.5455 0.4362 0.4096 0.1650 0.1669 0.1761 0.1753 0.3807 0.3637 0.3486
0.3313 0.3133 0.2422 0.2438 0.2505 0.2542 0.2964 0.2711 0.2830 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59068919
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.93945328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61026447
PAW double counting = 62351.10384535 -60730.76255496
entropy T*S EENTRO = 0.00243477
eigenvalues EBANDS = -2629.12684865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25527606 eV
energy without entropy = -417.25771083 energy(sigma->0) = -417.25608765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2189
total energy-change (2. order) :-0.4332978E-06 (-0.1708984E-08)
number of electron 674.0000015 magnetization 0.0002798
augmentation part 200.1740408 magnetization 0.0004516
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.212977 electrons x Angstroem
Tr[quadrupol] -14402.565542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction 5.764628 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41548141
Ewald energy TEWEN = 349972.31571375
-Hartree energ DENC = -399800.92469136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61021893
PAW double counting = 62351.10028174 -60730.75893192
entropy T*S EENTRO = 0.00243433
eigenvalues EBANDS = -2625.96641668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25527649 eV
energy without entropy = -417.25771082 energy(sigma->0) = -417.25608794
--------------------------------------------------------------------------------------------------------
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 -74.0047 2 -74.0033 3 -74.0055 4 -74.0012 5 -73.9998
6 -73.9838 7 -74.0016 8 -73.9995 9 -73.9850 10 -74.0001
11 -74.0019 12 -74.0010 13 -73.9844 14 -73.9991 15 -73.9994
16 -73.9839 17 -74.5085 18 -74.5011 19 -74.5090 20 -74.4927
21 -74.5068 22 -74.4936 23 -74.5025 24 -74.4725 25 -74.5076
26 -74.5103 27 -74.4946 28 -74.4794 29 -74.5225 30 -74.5171
31 -74.4752 32 -74.5181 33 -74.4754 34 -74.4667 35 -74.4881
36 -74.4786 37 -74.4761 38 -74.4815 39 -74.4821 40 -74.4760
41 -74.4764 42 -74.4857 43 -74.4828 44 -74.4816 45 -74.4799
46 -74.4856 47 -74.4820 48 -74.4736 49 -74.0213 50 -73.9521
51 -74.2904 52 -73.9597 53 -73.9546 54 -73.9743 55 -73.9489
56 -73.9896 57 -73.9533 58 -73.9545 59 -73.9701 60 -73.9838
61 -73.9835 62 -73.9677 63 -73.9906 64 -73.9830 65 -41.4900
66 -41.2517 67 -40.0174 68 -40.7958 69 -78.1447 70 -77.3230
71 -75.8165 72 -76.0192 73 -94.1637
E-fermi : -0.3136 XC(G=0): -5.1512 alpha+bet : -5.3753
Fermi energy: -0.3135865943
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2401 1.00000
2 -22.5726 1.00000
3 -21.6522 1.00000
4 -20.5585 1.00000
5 -10.3511 1.00000
6 -10.1221 1.00000
7 -9.9385 1.00000
8 -9.6639 1.00000
9 -8.5874 1.00000
10 -8.1093 1.00000
11 -8.1038 1.00000
12 -8.1023 1.00000
13 -8.0989 1.00000
14 -8.0925 1.00000
15 -8.0914 1.00000
16 -7.7819 1.00000
17 -7.4579 1.00000
18 -7.4077 1.00000
19 -7.1986 1.00000
20 -7.1685 1.00000
21 -7.1644 1.00000
22 -7.1124 1.00000
23 -7.0255 1.00000
24 -7.0229 1.00000
25 -7.0222 1.00000
26 -7.0173 1.00000
27 -7.0149 1.00000
28 -7.0131 1.00000
29 -7.0119 1.00000
30 -7.0099 1.00000
31 -6.8554 1.00000
32 -6.5638 1.00000
33 -6.5600 1.00000
34 -6.5541 1.00000
35 -6.2789 1.00000
36 -6.2685 1.00000
37 -6.2677 1.00000
38 -6.2623 1.00000
39 -6.2584 1.00000
40 -6.2561 1.00000
41 -6.2543 1.00000
42 -6.2515 1.00000
43 -6.2499 1.00000
44 -6.2492 1.00000
45 -6.2489 1.00000
46 -6.2468 1.00000
47 -6.2459 1.00000
48 -6.2440 1.00000
49 -6.2413 1.00000
50 -6.2037 1.00000
51 -6.1630 1.00000
52 -6.1611 1.00000
53 -6.1541 1.00000
54 -6.1132 1.00000
55 -6.1093 1.00000
56 -6.1014 1.00000
57 -6.0977 1.00000
58 -6.0935 1.00000
59 -6.0899 1.00000
60 -6.0465 1.00000
61 -5.9427 1.00000
62 -5.9020 1.00000
63 -5.8986 1.00000
64 -5.8970 1.00000
65 -5.8917 1.00000
66 -5.8834 1.00000
67 -5.8169 1.00000
68 -5.7783 1.00000
69 -5.7750 1.00000
70 -5.7712 1.00000
71 -5.7693 1.00000
72 -5.7679 1.00000
73 -5.7258 1.00000
74 -5.4334 1.00000
75 -5.4248 1.00000
76 -5.4228 1.00000
77 -5.4215 1.00000
78 -5.4200 1.00000
79 -5.4176 1.00000
80 -5.3637 1.00000
81 -5.3410 1.00000
82 -5.3361 1.00000
83 -5.2789 1.00000
84 -5.2711 1.00000
85 -5.2676 1.00000
86 -5.2673 1.00000
87 -5.2666 1.00000
88 -5.2479 1.00000
89 -5.2320 1.00000
90 -5.2310 1.00000
91 -5.2268 1.00000
92 -5.2238 1.00000
93 -5.2194 1.00000
94 -5.2165 1.00000
95 -4.9569 1.00000
96 -4.8379 1.00000
97 -4.8255 1.00000
98 -4.8228 1.00000
99 -4.8189 1.00000
100 -4.8133 1.00000
101 -4.7880 1.00000
102 -4.7680 1.00000
103 -4.7663 1.00000
104 -4.7605 1.00000
105 -4.7585 1.00000
106 -4.7560 1.00000
107 -4.7549 1.00000
108 -4.7535 1.00000
109 -4.7493 1.00000
110 -4.7490 1.00000
111 -4.7454 1.00000
112 -4.7413 1.00000
113 -4.7035 1.00000
114 -4.6194 1.00000
115 -4.6134 1.00000
116 -4.6097 1.00000
117 -4.6067 1.00000
118 -4.6052 1.00000
119 -4.5419 1.00000
120 -4.3639 1.00000
121 -4.3393 1.00000
122 -4.3299 1.00000
123 -4.3257 1.00000
124 -4.3208 1.00000
125 -4.3183 1.00000
126 -4.3147 1.00000
127 -4.3116 1.00000
128 -4.3087 1.00000
129 -4.2561 1.00000
130 -4.2265 1.00000
131 -4.2209 1.00000
132 -4.2074 1.00000
133 -4.1770 1.00000
134 -4.1713 1.00000
135 -4.1601 1.00000
136 -4.1584 1.00000
137 -4.1548 1.00000
138 -4.1536 1.00000
139 -4.1267 1.00000
140 -4.0202 1.00000
141 -4.0118 1.00000
142 -4.0074 1.00000
143 -4.0039 1.00000
144 -4.0013 1.00000
145 -3.9958 1.00000
146 -3.9927 1.00000
147 -3.9891 1.00000
148 -3.9710 1.00000
149 -3.8834 1.00000
150 -3.8814 1.00000
151 -3.7888 1.00000
152 -3.7851 1.00000
153 -3.7805 1.00000
154 -3.7788 1.00000
155 -3.7744 1.00000
156 -3.7574 1.00000
157 -3.7012 1.00000
158 -3.6939 1.00000
159 -3.6904 1.00000
160 -3.5490 1.00000
161 -3.5340 1.00000
162 -3.5333 1.00000
163 -3.5306 1.00000
164 -3.5281 1.00000
165 -3.5192 1.00000
166 -3.4581 1.00000
167 -3.4463 1.00000
168 -3.4398 1.00000
169 -3.4373 1.00000
170 -3.4266 1.00000
171 -3.4215 1.00000
172 -3.4173 1.00000
173 -3.4150 1.00000
174 -3.3717 1.00000
175 -3.3677 1.00000
176 -3.3562 1.00000
177 -3.3467 1.00000
178 -3.3420 1.00000
179 -3.3394 1.00000
180 -3.3387 1.00000
181 -3.3362 1.00000
182 -3.3339 1.00000
183 -3.3328 1.00000
184 -3.3302 1.00000
185 -3.3284 1.00000
186 -3.3257 1.00000
187 -3.3220 1.00000
188 -3.3214 1.00000
189 -3.3154 1.00000
190 -3.3139 1.00000
191 -3.3114 1.00000
192 -3.3095 1.00000
193 -3.2979 1.00000
194 -3.2459 1.00000
195 -3.1985 1.00000
196 -3.1975 1.00000
197 -3.1893 1.00000
198 -3.1853 1.00000
199 -3.1835 1.00000
200 -3.1786 1.00000
201 -3.1373 1.00000
202 -3.1365 1.00000
203 -3.1278 1.00000
204 -3.1201 1.00000
205 -3.1148 1.00000
206 -3.0910 1.00000
207 -3.0810 1.00000
208 -3.0400 1.00000
209 -3.0366 1.00000
210 -3.0338 1.00000
211 -3.0141 1.00000
212 -3.0115 1.00000
213 -3.0078 1.00000
214 -2.9913 1.00000
215 -2.9691 1.00000
216 -2.9174 1.00000
217 -2.7443 1.00000
218 -2.6351 1.00000
219 -2.6305 1.00000
220 -2.6293 1.00000
221 -2.6282 1.00000
222 -2.6254 1.00000
223 -2.6201 1.00000
224 -2.5558 1.00000
225 -2.5539 1.00000
226 -2.5515 1.00000
227 -2.5482 1.00000
228 -2.5476 1.00000
229 -2.5439 1.00000
230 -2.5264 1.00000
231 -2.5227 1.00000
232 -2.5177 1.00000
233 -2.4453 1.00000
234 -2.4360 1.00000
235 -2.4106 1.00000
236 -2.3691 1.00000
237 -2.3648 1.00000
238 -2.3586 1.00000
239 -2.3571 1.00000
240 -2.3548 1.00000
241 -2.3452 1.00000
242 -2.2754 1.00000
243 -2.2581 1.00000
244 -2.2539 1.00000
245 -2.2494 1.00000
246 -2.2471 1.00000
247 -2.1532 1.00000
248 -1.9927 1.00000
249 -1.9848 1.00000
250 -1.9817 1.00000
251 -1.9633 1.00000
252 -1.9625 1.00000
253 -1.9608 1.00000
254 -1.9130 1.00000
255 -1.8991 1.00000
256 -1.8932 1.00000
257 -1.8826 1.00000
258 -1.8706 1.00000
259 -1.8665 1.00000
260 -1.8648 1.00000
261 -1.8635 1.00000
262 -1.8339 1.00000
263 -1.8326 1.00000
264 -1.8302 1.00000
265 -1.8280 1.00000
266 -1.8267 1.00000
267 -1.8215 1.00000
268 -1.6940 1.00000
269 -1.6863 1.00000
270 -1.6774 1.00000
271 -1.6767 1.00000
272 -1.6626 1.00000
273 -1.6461 1.00000
274 -1.6441 1.00000
275 -1.6013 1.00000
276 -1.5900 1.00000
277 -1.5852 1.00000
278 -1.5815 1.00000
279 -1.5622 1.00000
280 -1.5425 1.00000
281 -1.5402 1.00000
282 -1.5319 1.00000
283 -1.5283 1.00000
284 -1.5263 1.00000
285 -1.5239 1.00000
286 -1.5189 1.00000
287 -1.4294 1.00000
288 -1.3952 1.00000
289 -1.3949 1.00000
290 -1.3817 1.00000
291 -1.3792 1.00000
292 -1.3754 1.00000
293 -1.3732 1.00000
294 -1.3452 1.00000
295 -1.2780 1.00000
296 -1.2737 1.00000
297 -1.2615 1.00000
298 -1.0867 1.00000
299 -1.0815 1.00000
300 -1.0552 1.00000
301 -0.8849 1.00000
302 -0.8759 1.00000
303 -0.8547 1.00000
304 -0.8487 1.00000
305 -0.8460 1.00000
306 -0.8425 1.00000
307 -0.8006 1.00000
308 -0.7983 1.00000
309 -0.7661 1.00000
310 -0.6609 1.00000
311 -0.6542 1.00000
312 -0.6507 1.00000
313 -0.6452 1.00000
314 -0.6425 1.00000
315 -0.5778 1.00000
316 -0.5495 1.00000
317 -0.5402 1.00000
318 -0.4769 1.00002
319 -0.4525 1.00031
320 -0.4503 1.00038
321 -0.4428 1.00079
322 -0.3459 0.93964
323 -0.3359 0.83896
324 -0.2913 0.16055
325 -0.2883 0.12717
326 -0.2743 0.01344
327 -0.2728 0.00592
328 -0.2713 -0.00099
329 -0.2690 -0.01009
330 -0.2687 -0.01109
331 -0.2654 -0.02106
332 -0.2628 -0.02670
333 -0.2621 -0.02793
334 -0.2608 -0.02999
335 -0.2423 -0.03082
336 -0.2249 -0.01545
337 -0.2220 -0.01325
338 -0.2194 -0.01145
339 -0.0727 -0.00000
340 -0.0689 -0.00000
341 -0.0563 -0.00000
342 -0.0483 -0.00000
343 -0.0461 -0.00000
344 -0.0430 -0.00000
345 -0.0394 -0.00000
346 -0.0391 -0.00000
347 -0.0209 -0.00000
348 -0.0194 -0.00000
349 -0.0153 -0.00000
350 -0.0115 -0.00000
351 -0.0091 -0.00000
352 -0.0064 -0.00000
353 0.1262 -0.00000
354 0.2484 -0.00000
355 0.2509 -0.00000
356 0.2554 -0.00000
357 0.2763 -0.00000
358 0.2780 -0.00000
359 0.2882 -0.00000
360 0.3900 -0.00000
361 0.6241 -0.00000
362 0.6283 -0.00000
363 0.6813 -0.00000
364 1.7384 0.00000
365 1.7396 0.00000
366 1.7414 0.00000
367 1.7437 0.00000
368 1.7448 0.00000
369 1.7455 0.00000
370 1.9611 0.00000
371 2.0245 0.00000
372 2.0537 0.00000
373 2.0622 0.00000
374 2.0759 0.00000
375 2.0794 0.00000
376 2.0880 0.00000
377 2.0935 0.00000
378 2.2146 0.00000
379 2.2580 0.00000
380 2.2616 0.00000
381 2.2710 0.00000
382 2.2777 0.00000
383 2.2835 0.00000
384 2.3124 0.00000
385 2.4095 0.00000
386 2.4118 0.00000
387 2.4469 0.00000
388 2.5090 0.00000
389 2.7569 0.00000
390 2.7635 0.00000
391 2.7693 0.00000
392 3.3636 0.00000
393 3.3883 0.00000
394 3.3928 0.00000
395 3.4003 0.00000
396 3.4159 0.00000
397 3.5012 0.00000
398 4.0990 0.00000
399 4.1913 0.00000
400 4.2699 0.00000
401 4.3710 0.00000
402 4.3962 0.00000
403 4.4640 0.00000
404 4.6677 0.00000
405 5.1429 0.00000
406 5.2097 0.00000
407 5.2155 0.00000
408 5.2334 0.00000
409 5.2647 0.00000
410 5.2732 0.00000
411 5.3007 0.00000
412 5.3606 0.00000
413 5.4754 0.00000
414 5.6170 0.00000
415 5.6449 0.00000
416 5.6980 0.00000
417 5.7489 0.00000
418 5.7797 0.00000
419 5.8000 0.00000
420 5.9192 0.00000
421 5.9539 0.00000
422 6.0477 0.00000
423 6.0919 0.00000
424 6.2148 0.00000
425 6.2562 0.00000
426 6.3017 0.00000
427 6.3270 0.00000
428 6.3727 0.00000
429 6.4018 0.00000
430 6.5699 0.00000
431 6.6939 0.00000
432 6.7836 0.00000
433 6.7983 0.00000
434 6.8441 0.00000
435 6.8739 0.00000
436 6.9322 0.00000
437 7.0266 0.00000
438 7.0573 0.00000
439 7.0658 0.00000
440 7.0697 0.00000
441 7.0942 0.00000
442 7.1715 0.00000
443 7.2459 0.00000
444 7.2843 0.00000
445 7.3364 0.00000
446 7.3758 0.00000
447 7.4212 0.00000
448 7.4689 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2400 1.00000
2 -22.5724 1.00000
3 -21.6520 1.00000
4 -20.5584 1.00000
5 -10.3507 1.00000
6 -10.1219 1.00000
7 -9.6966 1.00000
8 -9.6624 1.00000
9 -9.0155 1.00000
10 -8.4078 1.00000
11 -8.4047 1.00000
12 -8.3479 1.00000
13 -7.8011 1.00000
14 -7.6906 1.00000
15 -7.5166 1.00000
16 -7.5139 1.00000
17 -7.3853 1.00000
18 -7.2228 1.00000
19 -7.2088 1.00000
20 -7.1802 1.00000
21 -7.1775 1.00000
22 -7.1741 1.00000
23 -7.0219 1.00000
24 -6.9975 1.00000
25 -6.9486 1.00000
26 -6.9244 1.00000
27 -6.8387 1.00000
28 -6.8349 1.00000
29 -6.7978 1.00000
30 -6.7738 1.00000
31 -6.7667 1.00000
32 -6.6758 1.00000
33 -6.6652 1.00000
34 -6.6308 1.00000
35 -6.5571 1.00000
36 -6.5527 1.00000
37 -6.5396 1.00000
38 -6.4493 1.00000
39 -6.4368 1.00000
40 -6.4335 1.00000
41 -6.4143 1.00000
42 -6.4094 1.00000
43 -6.3140 1.00000
44 -6.3061 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.67152
E6 (eV) : -19.9040
E8 (eV) : -17.7675
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385560.70588384782.45860************ -210.79657 349.89933 158.60871
Hartree395697.71526395098.03089************ -79.15515 228.89801 188.60232
E(xc) -2991.76118 -2992.51580 -3011.12755 -0.52151 0.44643 -0.18198
Local ************************799189.70978 261.24292 -570.54676 -358.34018
n-local 311.92566 310.74979 248.97875 -0.61055 0.80659 -1.01819
augment 3336.25122 3337.47954 3449.10842 1.35385 -0.91028 0.66061
Kinetic 9858.76363 9865.81416 10170.98897 28.14942 -7.97692 12.18656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64125 -39.57680 -26.56827 -0.00047 -0.01914 -0.03437
-------------------------------------------------------------------------------------
Total -62.16432 -62.24528 8.75209 -0.33804 0.59725 0.48348
in kB -32.20466 -32.24660 4.53408 -0.17512 0.30941 0.25047
external pressure = -19.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.609E+00 0.393E+00 0.287E+04 -.582E+00 -.390E+00 -.287E+04 -.188E-01 -.104E-01 -.118E+01 -.344E-03 0.105E-02 0.380E-02
0.804E+00 0.156E+00 0.287E+04 -.804E+00 -.151E+00 -.287E+04 -.284E-02 -.268E-02 -.111E+01 0.298E-03 0.450E-04 0.394E-02
0.595E+00 0.371E-01 0.105E+04 -.599E+00 -.544E-01 -.105E+04 -.269E-02 -.845E-02 -.235E+00 0.603E-03 -.515E-04 0.130E-01
-.187E+01 -.670E+00 0.105E+04 0.189E+01 0.676E+00 -.105E+04 -.773E-02 0.309E-02 -.219E+00 0.515E-03 -.329E-03 0.126E-01
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.134E+01 -.105E+04 0.777E-02 -.168E-01 -.176E+00 -.286E-03 0.325E-03 0.130E-01
0.212E+01 0.538E+00 0.105E+04 -.212E+01 -.550E+00 -.105E+04 0.436E-01 -.327E-01 -.906E-01 0.891E-03 -.400E-03 0.123E-01
0.456E+00 0.194E+01 0.105E+04 -.486E+00 -.192E+01 -.105E+04 0.125E-01 -.248E-01 -.229E+00 -.144E-03 0.631E-03 0.131E-01
0.317E+01 0.159E+01 0.105E+04 -.317E+01 -.156E+01 -.105E+04 -.154E-01 0.222E-01 -.111E+00 0.128E-05 0.602E-03 0.123E-01
-.821E-01 -.373E+00 0.105E+04 0.978E-01 0.406E+00 -.105E+04 0.404E-02 -.335E-01 -.228E+00 -.435E-04 0.514E-03 0.129E-01
-.170E+01 -.393E+00 0.105E+04 0.177E+01 0.440E+00 -.105E+04 0.143E-01 -.683E-02 -.211E+00 0.742E-03 0.270E-04 0.126E-01
-.267E+01 -.108E+01 0.106E+04 0.266E+01 0.111E+01 -.106E+04 0.186E-01 -.120E-01 -.241E+00 -.922E-03 -.165E-03 0.124E-01
-.820E+00 -.308E+01 0.106E+04 0.826E+00 0.306E+01 -.105E+04 0.103E-01 0.133E-01 -.254E+00 -.559E-03 -.251E-03 0.127E-01
0.236E+01 -.394E+00 0.106E+04 -.238E+01 0.385E+00 -.106E+04 -.307E-01 -.235E-01 -.120E+00 -.484E-03 -.237E-03 0.121E-01
0.191E+01 -.385E-01 0.105E+04 -.192E+01 -.106E-01 -.105E+04 0.493E-02 -.262E-01 -.225E+00 0.241E-03 -.632E-03 0.127E-01
-.290E+01 0.211E+01 0.105E+04 0.289E+01 -.209E+01 -.105E+04 0.277E-01 -.420E-01 -.261E+00 -.621E-04 -.180E-03 0.127E-01
-.450E+00 0.136E+01 0.105E+04 0.445E+00 -.134E+01 -.105E+04 0.222E-01 -.852E-02 -.233E+00 -.107E-05 -.487E-04 0.131E-01
0.119E+01 0.233E+01 0.106E+04 -.126E+01 -.230E+01 -.106E+04 -.641E-03 -.871E-02 -.231E+00 -.682E-03 0.386E-03 0.124E-01
-.766E-01 -.130E+01 0.105E+04 0.889E-01 0.132E+01 -.105E+04 -.145E-01 -.224E-03 -.241E+00 0.188E-03 -.185E-03 0.129E-01
0.214E+01 0.119E+02 -.759E+03 -.236E+01 -.118E+02 0.759E+03 0.224E+00 -.118E+00 0.102E+00 -.223E-03 -.805E-04 0.123E-01
0.111E+02 -.114E+02 -.772E+03 -.111E+02 0.112E+02 0.772E+03 0.173E-02 0.180E+00 0.176E+00 0.143E-03 0.847E-04 0.122E-01
0.149E+02 0.761E+01 -.786E+03 -.146E+02 -.745E+01 0.786E+03 -.269E+00 -.163E+00 0.422E-01 0.299E-03 -.201E-03 0.122E-01
0.563E+01 -.462E+01 -.779E+03 -.561E+01 0.462E+01 0.779E+03 -.243E-01 -.226E-02 0.427E+00 0.370E-03 0.242E-03 0.129E-01
-.198E+01 0.135E+02 -.775E+03 0.202E+01 -.135E+02 0.775E+03 -.470E-01 -.292E-01 0.519E+00 -.171E-03 -.196E-03 0.131E-01
-.626E+00 -.727E-01 -.788E+03 0.642E+00 0.716E-01 0.788E+03 -.984E-02 0.734E-02 0.451E+00 0.155E-06 0.418E-03 0.135E-01
0.407E+01 0.107E+02 -.777E+03 -.407E+01 -.107E+02 0.777E+03 -.305E-02 -.229E-02 0.425E+00 0.219E-05 -.690E-04 0.129E-01
0.472E+01 -.452E+01 -.781E+03 -.467E+01 0.452E+01 0.781E+03 -.451E-01 0.935E-02 0.518E+00 0.121E-03 0.118E-03 0.131E-01
-.106E+02 -.697E+01 -.779E+03 0.106E+02 0.697E+01 0.778E+03 0.996E-02 -.381E-02 0.439E+00 -.161E-03 0.394E-03 0.134E-01
-.125E+02 0.828E+01 -.756E+03 0.125E+02 -.835E+01 0.756E+03 0.492E-02 0.633E-01 0.526E+00 -.319E-03 -.242E-03 0.130E-01
-.609E+01 -.118E+02 -.751E+03 0.607E+01 0.118E+02 0.750E+03 0.177E-01 -.937E-02 0.398E+00 -.355E-03 0.235E-03 0.128E-01
-.354E+01 0.362E+01 -.778E+03 0.358E+01 -.365E+01 0.777E+03 -.340E-01 0.305E-01 0.520E+00 0.244E-03 -.392E-03 0.130E-01
-.517E+01 -.804E+01 -.784E+03 0.517E+01 0.803E+01 0.783E+03 -.831E-02 0.229E-01 0.442E+00 -.820E-04 0.295E-03 0.133E-01
0.178E+01 0.126E+01 -.783E+03 -.182E+01 -.122E+01 0.782E+03 0.351E-01 -.347E-01 0.511E+00 0.172E-03 -.197E-03 0.130E-01
0.103E+01 -.127E+02 -.773E+03 -.110E+01 0.127E+02 0.773E+03 0.624E-01 -.129E-01 0.536E+00 -.396E-04 -.182E-04 0.130E-01
-.396E+01 0.399E+01 -.791E+03 0.394E+01 -.399E+01 0.791E+03 0.138E-01 0.997E-02 0.367E+00 -.300E-05 -.391E-03 0.132E-01
-.379E+02 0.204E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.650E-01 0.775E+00 0.158E-03 0.465E-04 0.441E-02
0.445E+01 0.774E+02 -.256E+04 -.425E+01 -.778E+02 0.256E+04 -.205E+00 0.359E+00 0.976E+00 0.666E-04 -.540E-03 0.410E-02
0.581E+02 0.192E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.112E+00 0.109E+00 0.197E+01 0.108E-03 -.453E-04 0.366E-02
-.312E+02 0.520E+02 -.260E+04 0.313E+02 -.521E+02 0.260E+04 -.132E-02 0.209E-01 0.695E+00 0.289E-04 -.393E-03 0.422E-02
0.104E+02 -.811E+02 -.253E+04 -.102E+02 0.815E+02 0.253E+04 -.190E+00 -.412E+00 0.810E+00 0.200E-03 0.502E-03 0.417E-02
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.163E-01 0.136E-01 0.926E+00 0.160E-04 0.860E-04 0.407E-02
0.421E+02 -.471E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.144E+00 -.252E+00 0.732E+00 -.215E-04 0.575E-03 0.414E-02
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.714E-02 0.232E-01 0.942E+00 -.992E-04 0.413E-04 0.406E-02
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.205E+00 0.379E+00 0.120E+01 0.786E-05 -.593E-03 0.404E-02
0.355E+02 0.670E+01 -.260E+04 -.359E+02 -.669E+01 0.259E+04 0.394E+00 -.186E-01 0.106E+01 -.172E-03 -.510E-04 0.421E-02
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.321E-02 -.539E-02 0.973E+00 -.107E-03 -.444E-03 0.419E-02
-.519E+02 0.990E+01 -.258E+04 0.520E+02 -.989E+01 0.258E+04 -.605E-01 -.753E-02 0.825E+00 -.103E-03 0.319E-04 0.443E-02
-.551E+01 0.260E+01 -.263E+04 0.551E+01 -.266E+01 0.263E+04 -.224E-02 0.683E-01 0.983E+00 -.960E-05 -.138E-03 0.407E-02
-.432E+02 -.551E+02 -.257E+04 0.433E+02 0.550E+02 0.257E+04 -.541E-02 0.240E-01 0.569E+00 0.447E-04 0.473E-03 0.429E-02
-.775E+00 -.311E+02 -.262E+04 0.803E+00 0.311E+02 0.262E+04 -.262E-01 0.286E-01 0.952E+00 0.927E-04 -.104E-03 0.409E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.690E-03 0.977E+00 -.227E-03 0.556E-03 0.429E-02
-.445E+02 0.915E+02 -.268E+03 0.483E+02 -.988E+02 0.267E+03 -.367E+01 0.716E+01 0.178E+01 0.385E-05 0.167E-04 -.338E-03
-.450E+02 -.646E+02 -.245E+03 0.488E+02 0.705E+02 0.240E+03 -.355E+01 -.554E+01 0.465E+01 0.732E-05 0.508E-05 -.317E-03
-.354E+02 0.804E+00 -.314E+03 0.418E+02 -.421E+00 0.316E+03 -.678E+01 -.389E+00 -.190E+01 -.147E-04 0.602E-05 -.323E-03
0.558E+02 -.770E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.714E+01 -.169E+01 0.378E-04 -.322E-04 -.327E-03
0.877E+01 0.316E+02 -.167E+04 -.376E+02 -.249E+02 0.169E+04 0.282E+02 -.667E+01 -.266E+02 0.753E-04 0.564E-04 -.214E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.556E+01 0.111E-03 0.583E-04 -.193E-02
-.330E+03 0.382E+02 -.145E+04 0.381E+03 -.426E+02 0.144E+04 -.496E+02 0.503E+01 0.613E+01 -.170E-03 0.939E-05 -.240E-02
0.140E+03 -.239E+03 -.144E+04 -.164E+03 0.279E+03 0.146E+04 0.235E+02 -.390E+02 -.219E+02 0.415E-04 -.122E-03 -.243E-02
0.966E+02 0.153E+03 -.145E+04 -.102E+03 -.163E+03 0.146E+04 0.498E+01 0.796E+01 -.208E+01 0.635E-05 0.674E-04 -.233E-02
-----------------------------------------------------------------------------------------------
-.133E+02 0.117E+01 0.360E+02 -.711E-13 -.853E-13 -.127E-10 0.133E+02 -.117E+01 -.365E+02 0.758E-04 0.778E-04 0.522E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08677 6.40113 29.04952 -0.007158 0.006826 -0.198865
9.70099 8.80135 29.04948 -0.001601 -0.003321 -0.201135
8.31523 6.40113 29.04954 0.004594 0.006825 -0.196805
6.92926 8.80147 29.04903 -0.002083 0.003851 -0.229827
12.47259 4.00059 29.04967 -0.010993 -0.003358 -0.192865
11.08656 1.60017 29.04905 -0.022817 -0.006874 -0.231077
9.70098 4.00061 29.04907 -0.002414 -0.001623 -0.227898
2.77156 1.60026 29.04962 -0.009839 -0.001050 -0.195665
15.24442 8.80175 29.04914 -0.002750 0.023357 -0.223691
13.85852 6.40125 29.04964 -0.005156 0.016029 -0.193775
12.47274 8.80148 29.04912 0.000088 0.004801 -0.225632
5.54344 6.40122 29.04963 0.001302 0.013858 -0.192346
8.31541 1.60015 29.04906 0.017680 -0.007306 -0.229396
6.92943 4.00063 29.04962 0.010428 -0.000671 -0.193541
5.54354 1.60017 29.04964 0.008463 -0.006418 -0.193770
4.15751 4.00067 29.04937 -0.002844 0.002298 -0.212260
12.47261 7.20074 2.26550 -0.006555 -0.025697 0.174367
11.08705 4.80084 2.26540 0.014436 0.008469 0.167827
9.70101 7.20098 2.26618 0.002619 -0.009560 0.220053
2.77234 4.80009 2.26728 0.047612 -0.044349 0.293841
11.08657 9.60139 2.26543 -0.017825 -0.007394 0.169332
4.15721 2.40102 2.26701 -0.020669 0.046978 0.274701
8.31539 9.60151 2.26525 0.019671 -0.000355 0.157600
1.38706 2.40095 2.26637 0.084998 0.040242 0.231312
8.31521 4.80093 2.26522 0.007546 0.014588 0.157077
6.92946 7.20107 2.26532 0.015697 -0.003635 0.163040
5.54261 4.80025 2.26661 -0.053901 -0.033579 0.251048
4.15749 7.20001 2.26580 -0.001922 -0.075662 0.196170
9.70129 2.39994 2.26534 0.021372 -0.029865 0.163710
8.31534 0.00013 2.26535 0.017118 0.011453 0.164616
6.92832 2.40066 2.26572 -0.061892 0.021279 0.190178
11.08683 0.00019 2.26514 -0.002063 0.014937 0.151832
5.53367 3.19802 4.53592 -0.001290 0.004813 0.010306
4.15971 5.58855 4.54179 0.001890 -0.003594 0.018701
2.78470 3.20182 4.55035 0.001856 0.001864 0.013635
12.47322 5.59675 4.52375 0.003570 -0.004179 0.028172
6.93538 0.79632 4.51704 -0.000644 0.005788 0.029490
11.09124 7.99604 4.52129 0.005942 0.006425 0.020935
4.15885 0.79088 4.52124 0.000980 0.009376 0.030309
13.86379 7.99711 4.51610 0.001834 0.000328 0.029882
9.70253 5.59311 4.52472 0.001073 -0.008590 0.019777
8.32175 3.18910 4.51077 -0.003750 -0.001998 0.028297
6.93389 5.60017 4.51745 -0.005425 -0.007548 0.027162
11.09180 3.19302 4.51686 -0.001092 -0.002686 0.032118
8.31565 7.99584 4.52268 -0.007343 0.005826 0.021762
1.38572 0.79726 4.51632 -0.001479 0.004398 0.026861
5.54189 7.99998 4.51380 -0.003357 -0.000550 0.031464
9.70355 0.79448 4.52750 0.001981 0.005068 0.021239
6.95723 3.98594 6.78095 -0.009456 0.013629 0.038513
5.55643 1.56510 6.81350 -0.007712 0.016153 0.004297
4.15933 3.98152 6.88471 0.006072 -0.003376 -0.126798
8.32280 1.58479 6.83382 0.001244 0.004260 -0.007968
5.55897 6.40876 6.81148 -0.005128 -0.024530 0.012774
15.24822 8.79108 6.82697 0.003321 0.007759 -0.017975
13.85105 6.40491 6.82000 0.006858 -0.012181 -0.006651
12.47861 8.78770 6.82420 -0.003628 -0.000533 -0.019191
2.76601 1.56625 6.81626 0.008835 0.015882 0.000910
12.45440 3.99074 6.82027 0.016393 -0.001929 -0.007120
11.08909 1.58735 6.82662 -0.007444 -0.004308 -0.012076
9.70837 3.98794 6.82889 -0.007905 0.003237 -0.013482
9.70509 8.78234 6.82538 -0.004514 0.001004 -0.017320
8.32324 6.39093 6.83747 -0.007327 -0.008533 0.005969
6.93275 8.78815 6.82348 0.001493 -0.002169 -0.019827
11.08679 6.39076 6.82790 -0.001689 -0.000707 -0.017617
7.22284 3.38740 9.60624 0.146690 -0.195463 -0.033537
7.21938 4.89236 9.24954 0.202877 0.304032 -0.462046
5.18381 4.14132 9.39003 -0.353937 -0.005142 -0.141699
3.78769 4.90936 9.32080 -0.029348 0.010105 0.039519
6.77529 4.23124 9.82575 -0.589964 -0.034157 -1.794250
4.21463 4.05325 9.11716 0.060713 -0.009034 0.113555
8.47211 4.46646 11.73592 1.333248 0.581755 0.067001
6.44269 5.70428 12.50141 -0.189247 1.626261 0.037900
7.05255 4.55217 11.91683 -0.606332 -2.271830 2.198854
-----------------------------------------------------------------------------------
total drift: 0.000137 0.000314 0.002717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9267934976 eV
energy without entropy= -454.9292278270 energy(sigma->0) = -454.92760494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.204 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
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 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 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 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 7.199 7.835
42 0.366 0.274 7.198 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 7.198 7.835
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
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 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.617 0.353 2.120
66 1.148 0.634 0.350 2.132
67 1.129 0.704 0.329 2.163
68 1.167 0.622 0.349 2.139
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.783
72 0.155 0.627 0.000 0.781
73 0.523 0.699 0.125 1.347
--------------------------------------------------
tot 29.45 21.54 462.37 513.35
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): 6198.748
User time (sec): 4810.524
System time (sec): 1388.224
Elapsed time (sec): 6203.276
Maximum memory used (kb): 217368.
Average memory used (kb): N/A
Minor page faults: 149235
Major page faults: 0
Voluntary context switches: 3258