iterations/neb2_max1_image01_iter5_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 2024.10.01 06:01:58
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 2 2.77 6 2.77 9 2.77 3 2.77 32 2.78 26 2.78
23 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 1 2.78 3 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.79
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- 39 2.77 20 2.77 24 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 34 2.78
33 2.78 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 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 31 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 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 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 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 22 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 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 50 2.79 46 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 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.512 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 0.595 0.430-
73 0.399 0.473 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666637220 0.666673830 0.999883500
0.416657500 0.916653050 0.999881940
0.416657230 0.666674320 0.999883810
0.166648020 0.916669070 0.999862830
0.916643410 0.416654650 0.999890580
0.916626880 0.166651040 0.999864180
0.666655160 0.416655940 0.999864810
0.166641120 0.166661260 0.999888790
0.916629650 0.916702510 0.999867400
0.916633150 0.666687860 0.999888280
0.666651650 0.916669320 0.999866710
0.166645180 0.666684990 0.999887380
0.666689430 0.166647860 0.999864590
0.416671760 0.416659020 0.999887180
0.416673160 0.166649050 0.999888940
0.166648270 0.416663960 0.999878070
0.750001190 0.749943200 0.077997490
0.750004310 0.500003500 0.077993330
0.500000120 0.749973000 0.078024960
0.000099780 0.499911430 0.078071220
0.499965420 0.999976580 0.077994870
0.249913420 0.250073180 0.078060470
0.250018150 0.999991330 0.077987150
0.000086260 0.250065340 0.078034300
0.499987070 0.500014190 0.077985070
0.250012660 0.749985770 0.077989120
0.249934690 0.499931360 0.078042110
0.000051040 0.749855420 0.078008610
0.750047440 0.249940230 0.077991190
0.750001290 0.000010980 0.077990830
0.499869590 0.250028660 0.078006170
0.999973060 0.000019600 0.077982120
0.332567970 0.333069270 0.156132960
0.084157370 0.582045570 0.156334900
0.084427690 0.333467950 0.156634600
0.833582340 0.582894720 0.155716540
0.584067090 0.082934350 0.155485350
0.583988900 0.832784870 0.155630660
0.333917600 0.082367940 0.155631220
0.834005700 0.832896710 0.155452030
0.583866120 0.582515050 0.155747850
0.584511080 0.332139050 0.155267760
0.333773580 0.583253390 0.155496480
0.834156620 0.332548060 0.155479930
0.333646880 0.832765250 0.155677550
0.083459910 0.083032320 0.155460550
0.083248080 0.833196780 0.155371670
0.833843570 0.082743630 0.155843720
0.419933620 0.415135940 0.233402690
0.419648730 0.163010670 0.234529370
0.167801720 0.414675840 0.236971720
0.668146380 0.165055550 0.235226470
0.167651920 0.667466180 0.234456140
0.917528560 0.915592950 0.234988770
0.915770340 0.667068190 0.234750010
0.667894360 0.915237620 0.234894260
0.167910100 0.163127930 0.234626080
0.915517580 0.415632120 0.234762060
0.917522780 0.165318660 0.234978690
0.667973070 0.415342940 0.235056480
0.418012400 0.914679010 0.234935120
0.417907850 0.665608400 0.235353040
0.167656880 0.915283100 0.234868660
0.667178770 0.665594650 0.235021860
0.475269480 0.352775130 0.330596170
0.396475450 0.509658860 0.318329890
0.251803980 0.431376740 0.323182780
0.085968550 0.511504510 0.320823630
0.390750430 0.440720150 0.338018590
0.169106150 0.422257290 0.313839840
0.532265700 0.465257430 0.403968560
0.283502450 0.594860200 0.430337840
0.399372150 0.473042930 0.410290910
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 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)
0.66663722 0.66667383 0.99988350
0.41665750 0.91665305 0.99988194
0.41665723 0.66667432 0.99988381
0.16664802 0.91666907 0.99986283
0.91664341 0.41665465 0.99989058
0.91662688 0.16665104 0.99986418
0.66665516 0.41665594 0.99986481
0.16664112 0.16666126 0.99988879
0.91662965 0.91670251 0.99986740
0.91663315 0.66668786 0.99988828
0.66665165 0.91666932 0.99986671
0.16664518 0.66668499 0.99988738
0.66668943 0.16664786 0.99986459
0.41667176 0.41665902 0.99988718
0.41667316 0.16664905 0.99988894
0.16664827 0.41666396 0.99987807
0.75000119 0.74994320 0.07799749
0.75000431 0.50000350 0.07799333
0.50000012 0.74997300 0.07802496
0.00009978 0.49991143 0.07807122
0.49996542 0.99997658 0.07799487
0.24991342 0.25007318 0.07806047
0.25001815 0.99999133 0.07798715
0.00008626 0.25006534 0.07803430
0.49998707 0.50001419 0.07798507
0.25001266 0.74998577 0.07798912
0.24993469 0.49993136 0.07804211
0.00005104 0.74985542 0.07800861
0.75004744 0.24994023 0.07799119
0.75000129 0.00001098 0.07799083
0.49986959 0.25002866 0.07800617
0.99997306 0.00001960 0.07798212
0.33256797 0.33306927 0.15613296
0.08415737 0.58204557 0.15633490
0.08442769 0.33346795 0.15663460
0.83358234 0.58289472 0.15571654
0.58406709 0.08293435 0.15548535
0.58398890 0.83278487 0.15563066
0.33391760 0.08236794 0.15563122
0.83400570 0.83289671 0.15545203
0.58386612 0.58251505 0.15574785
0.58451108 0.33213905 0.15526776
0.33377358 0.58325339 0.15549648
0.83415662 0.33254806 0.15547993
0.33364688 0.83276525 0.15567755
0.08345991 0.08303232 0.15546055
0.08324808 0.83319678 0.15537167
0.83384357 0.08274363 0.15584372
0.41993362 0.41513594 0.23340269
0.41964873 0.16301067 0.23452937
0.16780172 0.41467584 0.23697172
0.66814638 0.16505555 0.23522647
0.16765192 0.66746618 0.23445614
0.91752856 0.91559295 0.23498877
0.91577034 0.66706819 0.23475001
0.66789436 0.91523762 0.23489426
0.16791010 0.16312793 0.23462608
0.91551758 0.41563212 0.23476206
0.91752278 0.16531866 0.23497869
0.66797307 0.41534294 0.23505648
0.41801240 0.91467901 0.23493512
0.41790785 0.66560840 0.23535304
0.16765688 0.91528310 0.23486866
0.66717877 0.66559465 0.23502186
0.47526948 0.35277513 0.33059617
0.39647545 0.50965886 0.31832989
0.25180398 0.43137674 0.32318278
0.08596855 0.51150451 0.32082363
0.39075043 0.44072015 0.33801859
0.16910615 0.42225729 0.31383984
0.53226570 0.46525743 0.40396856
0.28350245 0.59486020 0.43033784
0.39937215 0.47304293 0.41029091
position of ions in cartesian coordinates (Angst):
11.08661322 6.40109347 29.04902541
9.70086037 8.80127821 29.04898009
8.31511279 6.40109818 29.04903442
6.92911908 8.80143203 29.04842490
12.47243803 4.00052505 29.04923111
11.08637225 1.60010613 29.04846412
9.70085045 4.00053744 29.04848242
2.77141179 1.60020426 29.04917910
15.24427578 8.80175310 29.04855767
13.85837087 6.40122818 29.04916428
12.47261070 8.80143443 29.04853762
5.54331335 6.40120063 29.04913814
8.31532311 1.60007560 29.04847603
6.92932657 4.00056701 29.04913233
5.54342433 1.60008703 29.04918346
4.15736853 4.00061445 29.04886766
12.47246081 7.20060741 2.26601506
11.08696717 4.80080213 2.26589420
9.70088914 7.20089354 2.26681313
2.77234026 4.79991811 2.26815709
11.08638677 9.60131217 2.26593894
4.15703326 2.40108690 2.26784478
8.31532815 9.60145379 2.26571466
1.38718106 2.40101162 2.26708448
8.31511030 4.80090477 2.26565423
6.92937397 7.20101615 2.26577189
5.54234540 4.80010947 2.26731138
4.15735190 7.19976459 2.26633812
9.70123212 2.39981038 2.26583203
8.31525016 0.00010542 2.26582157
6.92802553 2.40065944 2.26626723
11.08670996 0.00018819 2.26556852
5.53350066 3.19797693 4.53603877
4.15958485 5.58853210 4.54190562
2.78460426 3.20180487 4.55061262
12.47309177 5.59668524 4.52394077
6.93523584 0.79629723 4.51722414
11.09112781 7.99601478 4.52144575
4.15871359 0.79085883 4.52146202
13.86365905 7.99708861 4.51625611
9.70240833 5.59303983 4.52485040
8.32161210 3.18904539 4.51090263
6.93375030 5.60012903 4.51754749
11.09167456 3.19297252 4.51706668
8.31550211 7.99582639 4.52280801
1.38559719 0.79723790 4.51650364
5.54174782 7.99996974 4.51392146
9.70342544 0.79446603 4.52763565
6.95704737 3.98594310 6.78091065
5.55624500 1.56515299 6.81364342
4.15913567 3.98152544 6.88459957
8.32264928 1.58478698 6.83389585
5.55880546 6.40870125 6.81151591
15.24809111 8.79109962 6.82699010
13.85091332 6.40487993 6.82005354
12.47845195 8.78768791 6.82424435
2.76589401 1.56627886 6.81645308
12.45428772 3.99070720 6.82040362
11.08891902 1.58731324 6.82669725
9.70818344 3.98793062 6.82895723
9.70493902 8.78232439 6.82543143
8.32306942 6.39086371 6.83757302
6.93262115 8.78812459 6.82350061
11.08663495 6.39073169 6.82795144
7.22485648 3.38718348 9.60461548
7.22095207 4.89350842 9.24825049
5.18304093 4.14187975 9.38923864
3.78862439 4.91122950 9.32069964
6.77532105 4.23159084 9.82025467
4.21562514 4.05431901 9.11780371
8.48030788 4.46718645 11.73626024
6.44074108 5.71157224 12.50235137
7.05008891 4.54193921 11.91993974
--------------------------------------------------------------------------------------------------------
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 4764 (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) : 0.4222716E+04 (-0.2538699E+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] -14405.193078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793464
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400426.02261355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41097993
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00076934
eigenvalues EBANDS = 2457.91234424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.71625610 eV
energy without entropy = 4222.71548675 energy(sigma->0) = 4222.71599965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327105E+04 (-0.3929956E+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] -14405.193078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793464
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400426.02261355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41097993
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00177585
eigenvalues EBANDS = -1869.18999927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.38863260 eV
energy without entropy = -104.38685675 energy(sigma->0) = -104.38804065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3217986E+03 (-0.3012988E+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] -14405.193078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793464
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400426.02261355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41097993
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01397379
eigenvalues EBANDS = -2191.00439105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.18727474 eV
energy without entropy = -426.20124853 energy(sigma->0) = -426.19193267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8469898E+01 (-0.8340899E+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] -14405.193078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793464
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400426.02261355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41097993
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115637
eigenvalues EBANDS = -2199.47147130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.65717242 eV
energy without entropy = -434.66832879 energy(sigma->0) = -434.66089121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2846001E+00 (-0.2838846E+00)
number of electron 674.0000014 magnetization 69.8611538
augmentation part 188.5070853 magnetization 53.9004085
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14405.193078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10145E+02 rms(broyden)= 0.10145E+02
rms(prec ) = 0.10215E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793464
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400426.02261355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41097993
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115614
eigenvalues EBANDS = -2199.75607115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94177250 eV
energy without entropy = -434.95292864 energy(sigma->0) = -434.94549121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4994719E+02 (-0.1080477E+02)
number of electron 674.0000016 magnetization 66.8764072
augmentation part 199.3019095 magnetization 50.6168149
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.677346 electrons x Angstroem
Tr[quadrupol] -14392.509688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013422 eV
added-field ion interaction 12.269332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71406E+01 rms(broyden)= 0.71401E+01
rms(prec ) = 0.75979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.90809142
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399617.76673387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.40698818
PAW double counting = 52224.55508058 -50516.52197446
entropy T*S EENTRO = 0.01735806
eigenvalues EBANDS = -2886.50831369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.99458599 eV
energy without entropy = -385.01194405 energy(sigma->0) = -385.00037201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.4111281E+03 (-0.4433688E+02)
number of electron 674.0000013 magnetization 65.2245616
augmentation part 181.7326383 magnetization 46.9015268
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.476321 electrons x Angstroem
Tr[quadrupol] -14410.113376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.227028 eV
added-field ion interaction -155.956701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14759E+02 rms(broyden)= 0.14759E+02
rms(prec ) = 0.19716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
1.1158 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.46845266
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400476.94805225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65068939
PAW double counting = 56489.05363132 -54817.13821657
entropy T*S EENTRO = 0.00350003
eigenvalues EBANDS = -2224.12764183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -796.12271946 eV
energy without entropy = -796.12621949 energy(sigma->0) = -796.12388613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.2960481E+03 (-0.1190679E+02)
number of electron 674.0000015 magnetization 62.5552659
augmentation part 196.1944760 magnetization 50.0390934
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.525119 electrons x Angstroem
Tr[quadrupol] -14407.779730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186535 eV
added-field ion interaction 75.875491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91893E+01 rms(broyden)= 0.91890E+01
rms(prec ) = 0.10442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.4458 0.3419 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.34113755
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400149.62745026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96580677
PAW double counting = 58558.08376152 -56911.81400683
entropy T*S EENTRO = 0.00380904
eigenvalues EBANDS = -2462.94261901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.07464344 eV
energy without entropy = -500.07845248 energy(sigma->0) = -500.07591312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.9355898E+02 (-0.6754746E+01)
number of electron 674.0000015 magnetization 60.3620849
augmentation part 201.0822138 magnetization 47.9423180
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.108448 electrons x Angstroem
Tr[quadrupol] -14386.006702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 2.287981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53643E+01 rms(broyden)= 0.53642E+01
rms(prec ) = 0.68781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.7109 0.5842 0.4094 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93981878
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399516.33966492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36075590
PAW double counting = 61164.34240646 -59545.94208968
entropy T*S EENTRO = 0.00248311
eigenvalues EBANDS = -2905.79429115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.51566371 eV
energy without entropy = -406.51814682 energy(sigma->0) = -406.51649141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.8679226E+01 (-0.4327593E+01)
number of electron 674.0000015 magnetization 58.7320937
augmentation part 199.9700354 magnetization 44.1183786
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.096342 electrons x Angstroem
Tr[quadrupol] -14407.773776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128565 eV
added-field ion interaction -56.736826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47150E+01 rms(broyden)= 0.47145E+01
rms(prec ) = 0.66845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
1.8744 0.6479 0.3883 0.3883 0.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.78679062
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400065.51969836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17765612
PAW double counting = 61551.75807786 -59925.52307553
entropy T*S EENTRO = -0.00785649
eigenvalues EBANDS = -2296.42324924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.83643721 eV
energy without entropy = -397.82858072 energy(sigma->0) = -397.83381838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.1258205E+02 (-0.2369738E+01)
number of electron 674.0000016 magnetization 56.8875249
augmentation part 199.6340770 magnetization 41.0661720
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.557916 electrons x Angstroem
Tr[quadrupol] -14420.061956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009106 eV
added-field ion interaction -18.429015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43826E+01 rms(broyden)= 0.43824E+01
rms(prec ) = 0.55388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
2.1643 0.7454 0.4053 0.4053 0.1318 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21406077
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400326.03283670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00101243
PAW double counting = 62053.70606983 -60428.53151318
entropy T*S EENTRO = -0.00523103
eigenvalues EBANDS = -2063.52086241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.25438252 eV
energy without entropy = -385.24915148 energy(sigma->0) = -385.25263884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) : 0.1066189E+02 (-0.6987760E+00)
number of electron 674.0000016 magnetization 55.9342595
augmentation part 200.4658215 magnetization 40.0007360
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.115984 electrons x Angstroem
Tr[quadrupol] -14412.124685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction 4.523257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27034E+01 rms(broyden)= 0.27029E+01
rms(prec ) = 0.33722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
2.0890 0.6419 0.6419 0.3759 0.3759 0.1306 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17504582
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400145.90892013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14373254
PAW double counting = 62861.43745713 -61245.31693543
entropy T*S EENTRO = 0.00072580
eigenvalues EBANDS = -2245.03851930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59249578 eV
energy without entropy = -374.59322158 energy(sigma->0) = -374.59273771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.1841340E+00 (-0.3270506E+00)
number of electron 674.0000015 magnetization 55.2896373
augmentation part 200.8424775 magnetization 39.3608666
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.365905 electrons x Angstroem
Tr[quadrupol] -14406.912138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003917 eV
added-field ion interaction 9.903112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22385E+01 rms(broyden)= 0.22384E+01
rms(prec ) = 0.28048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5957
2.0932 0.5599 0.5599 0.4297 0.4297 0.3511 0.1310 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55137678
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400023.38469657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35857726
PAW double counting = 62637.92604016 -61020.41860025
entropy T*S EENTRO = -0.00449535
eigenvalues EBANDS = -2373.35148159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40836177 eV
energy without entropy = -374.40386642 energy(sigma->0) = -374.40686332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10119
total energy-change (2. order) : 0.4998286E+00 (-0.1231964E+00)
number of electron 674.0000015 magnetization 53.8734762
augmentation part 200.8880720 magnetization 37.9050357
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.424703 electrons x Angstroem
Tr[quadrupol] -14404.390553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005277 eV
added-field ion interaction 17.830213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14143E+01 rms(broyden)= 0.14143E+01
rms(prec ) = 0.16233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
2.1378 0.7678 0.7678 0.5907 0.3899 0.3899 0.1308 0.2346 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.47711809
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399960.42041430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54173214
PAW double counting = 62617.60182916 -60999.97219663
entropy T*S EENTRO = -0.01245695
eigenvalues EBANDS = -2442.03906249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90853321 eV
energy without entropy = -373.89607625 energy(sigma->0) = -373.90438089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.4085233E+01 (-0.1264404E+00)
number of electron 674.0000015 magnetization 51.6583274
augmentation part 201.0378652 magnetization 35.7301090
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.513307 electrons x Angstroem
Tr[quadrupol] -14399.245265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007708 eV
added-field ion interaction 20.018512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12815E+01 rms(broyden)= 0.12814E+01
rms(prec ) = 0.14563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.1008 0.9425 0.9425 0.5252 0.5252 0.3746 0.3746 0.1308 0.2271 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.66298624
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399862.65920464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20198153
PAW double counting = 62714.81396596 -61098.27432927
entropy T*S EENTRO = -0.00541964
eigenvalues EBANDS = -2541.64866412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99376617 eV
energy without entropy = -377.98834653 energy(sigma->0) = -377.99195962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.5897431E+01 (-0.1400500E+00)
number of electron 674.0000015 magnetization 49.2804473
augmentation part 200.9199423 magnetization 34.2822033
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.678148 electrons x Angstroem
Tr[quadrupol] -14397.687857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013454 eV
added-field ion interaction 42.633816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15118E+01 rms(broyden)= 0.15118E+01
rms(prec ) = 0.18646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
1.7829 1.1399 1.1399 0.6981 0.6981 0.3750 0.3750 0.1309 0.3047 0.2383
0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.27254418
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399829.64229673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04985790
PAW double counting = 62687.11299661 -61069.24282656
entropy T*S EENTRO = -0.02410087
eigenvalues EBANDS = -2601.33228914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89119682 eV
energy without entropy = -383.86709595 energy(sigma->0) = -383.88316320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.3318161E+01 (-0.1480453E+00)
number of electron 674.0000015 magnetization 47.3128537
augmentation part 200.5576436 magnetization 32.2779432
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.759856 electrons x Angstroem
Tr[quadrupol] -14397.785077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016891 eV
added-field ion interaction 34.167960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99104E+00 rms(broyden)= 0.99101E+00
rms(prec ) = 0.11552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
1.8011 1.8011 0.8986 0.6875 0.6875 0.5517 0.3625 0.3625 0.1309 0.2449
0.2200 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.80325086
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399860.54910153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80114966
PAW double counting = 62544.04672082 -60923.11864397
entropy T*S EENTRO = -0.00324221
eigenvalues EBANDS = -2566.10440967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.20935825 eV
energy without entropy = -387.20611604 energy(sigma->0) = -387.20827751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.2902658E+01 (-0.6718602E-01)
number of electron 674.0000015 magnetization 44.6003341
augmentation part 200.4419265 magnetization 30.0835722
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.849458 electrons x Angstroem
Tr[quadrupol] -14397.565637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021110 eV
added-field ion interaction 30.593651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69085E+00 rms(broyden)= 0.69082E+00
rms(prec ) = 0.75328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
1.9709 1.9709 0.9331 0.6674 0.6674 0.7200 0.3775 0.3775 0.3691 0.1309
0.2379 0.2257 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.22472347
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399868.99213982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.58029010
PAW double counting = 62535.88133737 -60914.34069619
entropy T*S EENTRO = -0.00870965
eigenvalues EBANDS = -2555.37173942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.11201634 eV
energy without entropy = -390.10330669 energy(sigma->0) = -390.10911313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.3598413E+01 (-0.6798810E-01)
number of electron 674.0000015 magnetization 42.0663291
augmentation part 200.5031514 magnetization 28.3852894
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.937624 electrons x Angstroem
Tr[quadrupol] -14396.421093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025719 eV
added-field ion interaction 30.971505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70670E+00 rms(broyden)= 0.70668E+00
rms(prec ) = 0.78695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.1025 2.1025 0.8965 0.8965 0.7182 0.7182 0.5496 0.3759 0.3759 0.1309
0.3228 0.2388 0.2249 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.59796791
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399847.47726911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.00916403
PAW double counting = 62581.74664574 -60960.93127715
entropy T*S EENTRO = -0.01118034
eigenvalues EBANDS = -2577.55939806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.71042919 eV
energy without entropy = -393.69924885 energy(sigma->0) = -393.70670241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.2358551E+01 (-0.6081094E-01)
number of electron 674.0000015 magnetization 37.9526666
augmentation part 200.4618214 magnetization 25.1444692
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.924831 electrons x Angstroem
Tr[quadrupol] -14397.116449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025022 eV
added-field ion interaction 47.104957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69966E+00 rms(broyden)= 0.69964E+00
rms(prec ) = 0.79870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7370
2.3160 2.3160 1.0923 1.0923 0.7007 0.7007 0.5919 0.3713 0.3713 0.4126
0.1309 0.3118 0.2354 0.2232 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.73211695
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399845.38416130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.34818050
PAW double counting = 62563.51840949 -60942.95214788
entropy T*S EENTRO = -0.01197795
eigenvalues EBANDS = -2596.23431821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06898061 eV
energy without entropy = -396.05700266 energy(sigma->0) = -396.06498796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12260
total energy-change (2. order) :-0.4044910E+01 (-0.1456892E+00)
number of electron 674.0000015 magnetization 34.0232089
augmentation part 200.3755995 magnetization 22.7933279
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.870378 electrons x Angstroem
Tr[quadrupol] -14397.716652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022162 eV
added-field ion interaction 46.928304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68898E+00 rms(broyden)= 0.68897E+00
rms(prec ) = 0.77951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
3.0661 2.1729 1.2010 1.2010 0.6787 0.6787 0.5809 0.5809 0.3715 0.3715
0.1309 0.3479 0.1892 0.2268 0.2372 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.55832409
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399856.86682608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57181152
PAW double counting = 62488.92368698 -60868.01202527
entropy T*S EENTRO = -0.01466561
eigenvalues EBANDS = -2586.18911387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.11389046 eV
energy without entropy = -400.09922486 energy(sigma->0) = -400.10900193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12186
total energy-change (2. order) :-0.3295956E+01 (-0.1184581E+00)
number of electron 674.0000015 magnetization 28.8233369
augmentation part 200.2498563 magnetization 19.0043517
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.794117 electrons x Angstroem
Tr[quadrupol] -14398.059912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018449 eV
added-field ion interaction 38.077899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64639E+00 rms(broyden)= 0.64638E+00
rms(prec ) = 0.74461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
4.1140 2.1675 1.2730 1.2730 0.6690 0.6690 0.6922 0.6922 0.3730 0.3730
0.4038 0.1309 0.2945 0.2408 0.2237 0.1889 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.71163208
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399870.84237502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.32148727
PAW double counting = 62414.46019051 -60793.09740117
entropy T*S EENTRO = -0.01779098
eigenvalues EBANDS = -2564.86050718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40984671 eV
energy without entropy = -403.39205573 energy(sigma->0) = -403.40391638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12719
total energy-change (2. order) :-0.3932701E+01 (-0.1673955E+00)
number of electron 674.0000015 magnetization 25.2392023
augmentation part 200.0871203 magnetization 17.5414568
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.635771 electrons x Angstroem
Tr[quadrupol] -14398.791612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011825 eV
added-field ion interaction 24.794510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73987E+00 rms(broyden)= 0.73986E+00
rms(prec ) = 0.90502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
4.6387 2.2419 1.3235 1.3235 0.6734 0.6734 0.7039 0.7039 0.4563 0.3728
0.3728 0.1309 0.2995 0.2995 0.2307 0.2252 0.1879 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.43486669
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399892.40689960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.61208451
PAW double counting = 62316.30577252 -60694.42530751
entropy T*S EENTRO = -0.02494324
eigenvalues EBANDS = -2531.75303849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34254733 eV
energy without entropy = -407.31760409 energy(sigma->0) = -407.33423291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11873
total energy-change (2. order) :-0.1807173E+01 (-0.7177629E-01)
number of electron 674.0000015 magnetization 24.0691393
augmentation part 199.9801677 magnetization 18.0470988
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.486410 electrons x Angstroem
Tr[quadrupol] -14400.190015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006922 eV
added-field ion interaction 17.518301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76019E+00 rms(broyden)= 0.76019E+00
rms(prec ) = 0.93655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
4.6413 2.2431 1.3240 1.3240 0.6734 0.6734 0.7036 0.7036 0.4562 0.3728
0.3728 0.1309 0.2995 0.2995 0.2306 0.2253 0.1879 0.1879 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.16356180
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399917.41181060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32661068
PAW double counting = 62241.16479541 -60618.98579682
entropy T*S EENTRO = -0.01798489
eigenvalues EBANDS = -2500.30401334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14971996 eV
energy without entropy = -409.13173508 energy(sigma->0) = -409.14372500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.2949483E+00 (-0.9381311E-02)
number of electron 674.0000015 magnetization 23.4894313
augmentation part 199.9497273 magnetization 17.9746866
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.458049 electrons x Angstroem
Tr[quadrupol] -14401.907080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006138 eV
added-field ion interaction 35.629816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70574E+00 rms(broyden)= 0.70574E+00
rms(prec ) = 0.85780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
4.6771 2.2521 1.3267 1.3267 0.6646 0.6646 0.6900 0.6900 0.3624 0.3624
0.3727 0.3727 0.4347 0.1309 0.2881 0.2881 0.2321 0.2247 0.1889 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.27586035
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399928.43234872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09138850
PAW double counting = 62212.34201906 -60590.05117110
entropy T*S EENTRO = -0.01678539
eigenvalues EBANDS = -2507.56854875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44466825 eV
energy without entropy = -409.42788287 energy(sigma->0) = -409.43907313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) :-0.3483703E+00 (-0.2919071E-02)
number of electron 674.0000015 magnetization 22.6738877
augmentation part 199.9403823 magnetization 17.4345964
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.456749 electrons x Angstroem
Tr[quadrupol] -14402.700852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006103 eV
added-field ion interaction 45.068085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69011E+00 rms(broyden)= 0.69011E+00
rms(prec ) = 0.83185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
4.7219 2.2547 1.3260 1.3260 0.6566 0.6566 0.6636 0.6636 0.6914 0.6914
0.3726 0.3726 0.4337 0.1309 0.2969 0.2969 0.2318 0.2249 0.1898 0.1925
0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.71416340
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399933.18951932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.76970201
PAW double counting = 62200.44966511 -60578.13610169
entropy T*S EENTRO = -0.01639892
eigenvalues EBANDS = -2512.29946695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79303857 eV
energy without entropy = -409.77663965 energy(sigma->0) = -409.78757226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10923
total energy-change (2. order) :-0.4386000E+00 (-0.2791974E-02)
number of electron 674.0000015 magnetization 17.5864074
augmentation part 199.9293919 magnetization 12.6924643
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.370056 electrons x Angstroem
Tr[quadrupol] -14402.116761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004006 eV
added-field ion interaction 24.368818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73806E+00 rms(broyden)= 0.73806E+00
rms(prec ) = 0.91134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
6.1364 2.2904 1.5245 1.5245 1.3491 1.3491 0.6857 0.6857 0.7223 0.7223
0.5103 0.3724 0.3724 0.3262 0.3262 0.1309 0.2368 0.2368 0.2229 0.1896
0.1848 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.01699351
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399938.06703521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45241007
PAW double counting = 62186.16422064 -60563.84512380
entropy T*S EENTRO = -0.01316646
eigenvalues EBANDS = -2486.85485509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23163855 eV
energy without entropy = -410.21847209 energy(sigma->0) = -410.22724973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14774
total energy-change (2. order) :-0.1160277E+01 (-0.4334813E-01)
number of electron 674.0000015 magnetization 12.1941180
augmentation part 199.9132480 magnetization 9.2151785
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.157802 electrons x Angstroem
Tr[quadrupol] -14404.086468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000728 eV
added-field ion interaction 6.624962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67574E+00 rms(broyden)= 0.67573E+00
rms(prec ) = 0.82412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
7.9635 2.1904 2.0248 2.0248 1.3271 1.3271 0.6894 0.6894 0.7573 0.7573
0.5041 0.3724 0.3724 0.3967 0.3893 0.1309 0.3102 0.2462 0.2383 0.2236
0.1892 0.1839 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.27641572
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399968.50922956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42095748
PAW double counting = 62116.66129380 -60494.40118074
entropy T*S EENTRO = -0.00704181
eigenvalues EBANDS = -2438.74804777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39191510 eV
energy without entropy = -411.38487329 energy(sigma->0) = -411.38956783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15008
total energy-change (2. order) :-0.1589171E+01 (-0.3676480E-01)
number of electron 674.0000015 magnetization 7.2595075
augmentation part 199.8874425 magnetization 5.5524300
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.024208 electrons x Angstroem
Tr[quadrupol] -14406.982725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.727407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45134E+00 rms(broyden)= 0.45133E+00
rms(prec ) = 0.49366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
11.3561 2.4086 2.4086 2.0250 1.2690 1.2690 0.6906 0.6906 0.7822 0.7822
0.5713 0.5713 0.3723 0.3723 0.3624 0.1309 0.3138 0.2943 0.2385 0.2385
0.2237 0.1892 0.1835 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37957136
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400004.43034631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79618429
PAW double counting = 62083.29903944 -60461.14661464
entropy T*S EENTRO = 0.01274405
eigenvalues EBANDS = -2396.80658206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98108607 eV
energy without entropy = -412.99383013 energy(sigma->0) = -412.98533409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14149
total energy-change (2. order) :-0.1463948E+01 (-0.1895088E-01)
number of electron 674.0000015 magnetization 5.9775185
augmentation part 199.8850029 magnetization 5.0011937
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.090409 electrons x Angstroem
Tr[quadrupol] -14409.470394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -5.683803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35527E+00 rms(broyden)= 0.35525E+00
rms(prec ) = 0.37584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
13.4514 2.3297 2.3297 2.0070 1.3099 1.3099 0.6912 0.6912 0.7821 0.7821
0.6339 0.5353 0.4618 0.3722 0.3722 0.3443 0.3197 0.1309 0.2442 0.2442
0.2243 0.2325 0.1892 0.1834 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96813967
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400035.07151965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34477914
PAW double counting = 62085.06977824 -60463.17479665
entropy T*S EENTRO = 0.00354084
eigenvalues EBANDS = -2359.49987376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44503438 eV
energy without entropy = -414.44857522 energy(sigma->0) = -414.44621466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12347
total energy-change (2. order) :-0.6882405E+00 (-0.6337283E-02)
number of electron 674.0000015 magnetization 5.5520890
augmentation part 199.8842724 magnetization 4.8402909
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.175538 electrons x Angstroem
Tr[quadrupol] -14410.148559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000901 eV
added-field ion interaction -7.369560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31717E+00 rms(broyden)= 0.31717E+00
rms(prec ) = 0.33991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
15.1532 2.1484 2.1484 2.0772 1.4981 1.4981 0.8512 0.8512 0.6904 0.6904
0.6764 0.5757 0.5757 0.3722 0.3722 0.3450 0.3450 0.1309 0.3022 0.2403
0.2403 0.2237 0.1892 0.1844 0.1817 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28172053
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400041.96693999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65407310
PAW double counting = 62089.54005205 -60467.76774417
entropy T*S EENTRO = 0.00774750
eigenvalues EBANDS = -2350.79710168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13327487 eV
energy without entropy = -415.14102237 energy(sigma->0) = -415.13585737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12353
total energy-change (2. order) :-0.5044097E+00 (-0.7375166E-02)
number of electron 674.0000015 magnetization 4.7725591
augmentation part 199.8901527 magnetization 4.0208128
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.205972 electrons x Angstroem
Tr[quadrupol] -14410.227284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction -14.178101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27307E+00 rms(broyden)= 0.27307E+00
rms(prec ) = 0.29031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
17.0634 2.4321 2.4321 2.1581 1.5224 1.5224 0.9861 0.9861 0.6891 0.6891
0.6715 0.6715 0.5755 0.4803 0.3723 0.3723 0.3492 0.3159 0.1309 0.2746
0.2393 0.2393 0.2237 0.1892 0.1836 0.1695 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.47284003
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400044.67293332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16552907
PAW double counting = 62087.50440343 -60465.69694080
entropy T*S EENTRO = 0.00412140
eigenvalues EBANDS = -2341.32962216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63768457 eV
energy without entropy = -415.64180598 energy(sigma->0) = -415.63905837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12665
total energy-change (2. order) :-0.4391191E+00 (-0.8472154E-02)
number of electron 674.0000015 magnetization 2.9956066
augmentation part 199.9007228 magnetization 2.3385806
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.235229 electrons x Angstroem
Tr[quadrupol] -14410.707944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001619 eV
added-field ion interaction -18.999348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26338E+00 rms(broyden)= 0.26338E+00
rms(prec ) = 0.30312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
19.3233 2.4948 2.4948 2.0359 1.5709 1.5709 1.1372 1.1372 0.6901 0.6901
0.7335 0.7335 0.5356 0.5356 0.3722 0.3722 0.1309 0.3402 0.3402 0.3112
0.2566 0.2401 0.2401 0.2237 0.1892 0.1836 0.1686 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.65121488
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400044.90784245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70173101
PAW double counting = 62097.80474974 -60476.05592465
entropy T*S EENTRO = 0.00562112
eigenvalues EBANDS = -2336.19127114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07680370 eV
energy without entropy = -416.08242482 energy(sigma->0) = -416.07867741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.1007714E+00 (-0.3721645E-02)
number of electron 674.0000015 magnetization 1.7833297
augmentation part 199.9561763 magnetization 1.4494544
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.279588 electrons x Angstroem
Tr[quadrupol] -14411.184472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002287 eV
added-field ion interaction -23.416404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24684E+00 rms(broyden)= 0.24684E+00
rms(prec ) = 0.30847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
21.2273 2.3156 2.3156 2.0184 2.0184 1.4416 1.2486 1.2486 0.6909 0.6909
0.7556 0.7556 0.5266 0.4954 0.4954 0.3722 0.3722 0.3597 0.1309 0.3304
0.2971 0.2236 0.2384 0.2437 0.2437 0.1892 0.1836 0.1701 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.23349147
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400037.87015412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44413823
PAW double counting = 62121.20619250 -60499.89713101
entropy T*S EENTRO = 0.00453495
eigenvalues EBANDS = -2338.21356494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17757514 eV
energy without entropy = -416.18211008 energy(sigma->0) = -416.17908679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) : 0.5360013E-01 (-0.1692018E-02)
number of electron 674.0000015 magnetization 1.3625271
augmentation part 200.0064581 magnetization 1.2860489
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.301790 electrons x Angstroem
Tr[quadrupol] -14411.277777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002664 eV
added-field ion interaction -24.375498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22562E+00 rms(broyden)= 0.22562E+00
rms(prec ) = 0.28475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
21.9704 2.3068 2.3068 2.2366 2.2366 1.2816 1.2816 1.2930 0.6910 0.6910
0.7750 0.7750 0.5979 0.5185 0.5185 0.3722 0.3722 0.3704 0.3447 0.1309
0.3058 0.2657 0.2398 0.2398 0.2236 0.2124 0.1892 0.1836 0.1705 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.27401971
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400028.21309031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35760975
PAW double counting = 62131.97663704 -60511.00628303
entropy T*S EENTRO = 0.00360612
eigenvalues EBANDS = -2346.43139207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12397501 eV
energy without entropy = -416.12758113 energy(sigma->0) = -416.12517705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.1081995E+00 (-0.1029041E-02)
number of electron 674.0000015 magnetization 1.4968280
augmentation part 200.0389815 magnetization 1.4974133
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.289456 electrons x Angstroem
Tr[quadrupol] -14410.934119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002451 eV
added-field ion interaction -22.515656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19235E+00 rms(broyden)= 0.19235E+00
rms(prec ) = 0.24113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
21.9667 2.4010 2.4010 2.2729 2.2729 1.3041 1.3041 1.2620 0.8016 0.8016
0.6904 0.6904 0.6228 0.5612 0.5612 0.3722 0.3722 0.4441 0.3450 0.1309
0.3193 0.3000 0.2477 0.2410 0.2410 0.2237 0.1892 0.1835 0.1677 0.1703
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.13407456
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -400013.92640152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14493762
PAW double counting = 62141.89534346 -60521.14332984
entropy T*S EENTRO = 0.00412503
eigenvalues EBANDS = -2362.25584165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23217455 eV
energy without entropy = -416.23629958 energy(sigma->0) = -416.23354956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11051
total energy-change (2. order) :-0.1961329E+00 (-0.1071143E-02)
number of electron 674.0000015 magnetization 1.9126022
augmentation part 200.0640645 magnetization 1.8617726
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.238877 electrons x Angstroem
Tr[quadrupol] -14410.144346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -18.581282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14924E+00 rms(broyden)= 0.14924E+00
rms(prec ) = 0.18616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
21.8660 2.4116 2.4116 2.2876 2.2876 1.3975 1.3975 1.2739 0.8795 0.8795
0.6898 0.6898 0.6525 0.6525 0.5385 0.5385 0.3722 0.3722 0.3586 0.3586
0.3152 0.1309 0.2874 0.2417 0.2417 0.2381 0.2236 0.1892 0.1837 0.1701
0.1701 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.06923056
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399991.88953758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85688517
PAW double counting = 62155.72962635 -60535.14046294
entropy T*S EENTRO = 0.00330695
eigenvalues EBANDS = -2387.97227378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42830747 eV
energy without entropy = -416.43161442 energy(sigma->0) = -416.42940979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.1463449E+00 (-0.9675821E-03)
number of electron 674.0000015 magnetization 1.7554088
augmentation part 200.0745703 magnetization 1.5876621
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.185481 electrons x Angstroem
Tr[quadrupol] -14409.443986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction -9.447198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11617E+00 rms(broyden)= 0.11617E+00
rms(prec ) = 0.13911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
22.2470 2.4373 2.4373 2.2246 2.2246 1.4667 1.4667 1.2838 0.9235 0.9235
0.6899 0.6899 0.6471 0.6471 0.5048 0.5048 0.5052 0.3722 0.3722 0.3667
0.1309 0.3291 0.3086 0.2755 0.2236 0.2405 0.2405 0.2388 0.1892 0.1836
0.1701 0.1701 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20397711
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399968.02632287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64958084
PAW double counting = 62165.26578465 -60544.71906547
entropy T*S EENTRO = 0.00313344
eigenvalues EBANDS = -2420.86665784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57465235 eV
energy without entropy = -416.57778580 energy(sigma->0) = -416.57569683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) :-0.8109318E-01 (-0.3376282E-03)
number of electron 674.0000015 magnetization 1.2508966
augmentation part 200.0916808 magnetization 1.1020697
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.145011 electrons x Angstroem
Tr[quadrupol] -14408.897888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000615 eV
added-field ion interaction -8.683878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11325E+00 rms(broyden)= 0.11325E+00
rms(prec ) = 0.14100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
22.7879 2.6226 2.6226 2.1589 2.1589 1.4318 1.4318 1.3974 1.0288 1.0288
0.6906 0.6906 0.7238 0.7238 0.5535 0.5535 0.5409 0.3722 0.3722 0.4052
0.1309 0.3313 0.3313 0.3009 0.2713 0.2236 0.2401 0.2401 0.2367 0.1892
0.1837 0.1698 0.1698 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96768877
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399953.05720654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51014251
PAW double counting = 62163.63347972 -60543.10661280
entropy T*S EENTRO = 0.00292143
eigenvalues EBANDS = -2436.52107642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65574553 eV
energy without entropy = -416.65866697 energy(sigma->0) = -416.65671934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.4030660E-01 (-0.5712199E-03)
number of electron 674.0000015 magnetization 1.0563199
augmentation part 200.1205321 magnetization 0.9926725
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.097307 electrons x Angstroem
Tr[quadrupol] -14408.169290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -6.117501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10414E+00 rms(broyden)= 0.10414E+00
rms(prec ) = 0.13246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
22.8955 2.7164 2.7164 2.1941 2.1941 1.6678 1.2872 1.2872 1.1929 1.1929
0.6905 0.6905 0.7596 0.7596 0.5479 0.5479 0.5014 0.5014 0.3722 0.3722
0.3438 0.3438 0.1309 0.3135 0.2817 0.2419 0.2419 0.2388 0.2240 0.2240
0.1892 0.1837 0.1699 0.1699 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.53440402
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399930.60183028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37023987
PAW double counting = 62157.78478678 -60537.29732554
entropy T*S EENTRO = 0.00320702
eigenvalues EBANDS = -2461.40445179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69605213 eV
energy without entropy = -416.69925916 energy(sigma->0) = -416.69712114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.5518778E-01 (-0.5674495E-03)
number of electron 674.0000015 magnetization 1.3296250
augmentation part 200.1416491 magnetization 1.2788511
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.036749 electrons x Angstroem
Tr[quadrupol] -14407.185955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.091060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80906E-01 rms(broyden)= 0.80905E-01
rms(prec ) = 0.10112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
22.6366 2.9134 2.9134 2.1718 2.1718 2.1362 1.3651 1.3651 1.1368 1.1368
0.6903 0.6903 0.7761 0.7761 0.5953 0.5953 0.5568 0.5568 0.3722 0.3722
0.3881 0.3478 0.3239 0.1309 0.2949 0.2700 0.2237 0.2403 0.2403 0.2366
0.1892 0.1837 0.1667 0.1697 0.1697 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56108289
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399904.62763606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22960665
PAW double counting = 62157.80205352 -60537.34513457
entropy T*S EENTRO = 0.00279564
eigenvalues EBANDS = -2491.28892577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75123991 eV
energy without entropy = -416.75403556 energy(sigma->0) = -416.75217179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12777
total energy-change (2. order) :-0.1032487E+00 (-0.1285547E-02)
number of electron 674.0000015 magnetization 1.5765368
augmentation part 200.1563946 magnetization 1.4201201
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.080588 electrons x Angstroem
Tr[quadrupol] -14405.278062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 4.104651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45205E-01 rms(broyden)= 0.45199E-01
rms(prec ) = 0.48406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
22.3859 3.1555 3.1555 2.4991 2.1806 2.1806 1.3037 1.3037 1.2683 1.2683
0.6903 0.6903 0.7163 0.7163 0.6869 0.6869 0.5869 0.5869 0.4985 0.3722
0.3722 0.3512 0.3512 0.1309 0.3146 0.2978 0.2650 0.2236 0.2398 0.2398
0.2375 0.1892 0.1837 0.1664 0.1694 0.1694 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75664318
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399861.78230832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03806174
PAW double counting = 62167.89876015 -60547.45594590
entropy T*S EENTRO = 0.00266517
eigenvalues EBANDS = -2540.22728246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85448866 eV
energy without entropy = -416.85715383 energy(sigma->0) = -416.85537705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12795
total energy-change (2. order) : 0.9389140E-02 (-0.1288615E-02)
number of electron 674.0000015 magnetization 1.1938477
augmentation part 200.1670746 magnetization 0.9401104
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.204755 electrons x Angstroem
Tr[quadrupol] -14403.143941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001226 eV
added-field ion interaction 9.207088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61831E-01 rms(broyden)= 0.61826E-01
rms(prec ) = 0.69591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
22.5299 4.0813 2.6667 2.6667 2.2420 2.2420 1.7881 1.2721 1.2721 1.1819
0.6903 0.6903 0.7755 0.7755 0.7884 0.5822 0.5822 0.5834 0.5834 0.3722
0.3722 0.3802 0.3509 0.1309 0.3266 0.3168 0.2875 0.2611 0.2236 0.2403
0.2403 0.2368 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.85804354
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399816.11669945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97085763
PAW double counting = 62182.29773798 -60561.87961150
entropy T*S EENTRO = 0.00261753
eigenvalues EBANDS = -2590.89296303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84509952 eV
energy without entropy = -416.84771705 energy(sigma->0) = -416.84597203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.1379847E-01 (-0.3526614E-03)
number of electron 674.0000015 magnetization 0.8238316
augmentation part 200.1791475 magnetization 0.6292378
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.257729 electrons x Angstroem
Tr[quadrupol] -14402.084072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001943 eV
added-field ion interaction 10.820179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49277E-01 rms(broyden)= 0.49275E-01
rms(prec ) = 0.55894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
22.7584 4.8877 2.6101 2.6101 2.2847 2.2847 2.2028 1.3149 1.3149 1.0661
0.6903 0.6903 0.8332 0.8332 0.8326 0.6898 0.5796 0.5796 0.5420 0.5420
0.3722 0.3722 0.3690 0.3574 0.1309 0.3198 0.2956 0.2829 0.2560 0.2236
0.2401 0.2401 0.2369 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47041815
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399792.74943623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90152094
PAW double counting = 62187.02624021 -60566.64134890
entropy T*S EENTRO = 0.00247254
eigenvalues EBANDS = -2615.78368248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85889799 eV
energy without entropy = -416.86137053 energy(sigma->0) = -416.85972217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.7415154E-01 (-0.2557746E-03)
number of electron 674.0000015 magnetization 0.5195251
augmentation part 200.1868079 magnetization 0.3941421
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.283809 electrons x Angstroem
Tr[quadrupol] -14401.499158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002356 eV
added-field ion interaction 11.068307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35836E-01 rms(broyden)= 0.35836E-01
rms(prec ) = 0.38532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
22.9873 6.7152 2.5103 2.5103 2.5045 2.2941 2.2941 1.3633 1.3633 1.1186
1.1186 0.8387 0.8387 0.6903 0.6903 0.6986 0.5908 0.5908 0.5722 0.5722
0.3722 0.3722 0.4075 0.3484 0.3484 0.1309 0.3171 0.2960 0.2725 0.2236
0.2494 0.2403 0.2403 0.2372 0.1892 0.1837 0.1701 0.1701 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71813231
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399780.44560589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79511947
PAW double counting = 62190.35111157 -60570.01113202
entropy T*S EENTRO = 0.00229129
eigenvalues EBANDS = -2628.25788404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93304952 eV
energy without entropy = -416.93534081 energy(sigma->0) = -416.93381329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12039
total energy-change (2. order) :-0.1341623E+00 (-0.5748539E-03)
number of electron 674.0000015 magnetization 0.1974045
augmentation part 200.1924907 magnetization 0.1216512
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.329555 electrons x Angstroem
Tr[quadrupol] -14400.530936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003177 eV
added-field ion interaction 11.869098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29471E-01 rms(broyden)= 0.29469E-01
rms(prec ) = 0.31538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
23.4094 7.8885 2.6750 2.6750 2.2711 2.2711 2.2693 1.3354 1.3354 1.2952
1.2952 0.6903 0.6903 0.8495 0.8495 0.6127 0.6127 0.6498 0.6498 0.5748
0.5748 0.3722 0.3722 0.3793 0.1309 0.3537 0.3353 0.3158 0.2931 0.2704
0.2236 0.2477 0.2402 0.2402 0.2369 0.1892 0.1837 0.1701 0.1701 0.1684
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.51810259
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399761.21621544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63163777
PAW double counting = 62197.59371677 -60577.30989733
entropy T*S EENTRO = 0.00214429
eigenvalues EBANDS = -2648.20161824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06721180 eV
energy without entropy = -417.06935608 energy(sigma->0) = -417.06792656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11663
total energy-change (2. order) :-0.9036815E-01 (-0.4215059E-03)
number of electron 674.0000015 magnetization -0.0837808
augmentation part 200.1924503 magnetization -0.0984999
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.333087 electrons x Angstroem
Tr[quadrupol] -14400.179599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003246 eV
added-field ion interaction 11.996308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26253E-01 rms(broyden)= 0.26252E-01
rms(prec ) = 0.29455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
23.6901 8.2335 2.8767 2.8767 2.2622 2.2622 1.8117 1.8117 1.3906 1.3120
1.3120 0.8762 0.8762 0.6903 0.6903 0.7454 0.7454 0.6054 0.6054 0.5630
0.5630 0.3722 0.3722 0.4138 0.3564 0.3564 0.1309 0.3198 0.3198 0.2916
0.2701 0.2236 0.2466 0.2403 0.2403 0.2370 0.1892 0.1837 0.1701 0.1701
0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.64524459
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399754.09937599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53125235
PAW double counting = 62196.00102003 -60575.71962967
entropy T*S EENTRO = 0.00199702
eigenvalues EBANDS = -2655.43300606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15757994 eV
energy without entropy = -417.15957696 energy(sigma->0) = -417.15824562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.4010656E-01 (-0.2318668E-03)
number of electron 674.0000015 magnetization -0.1044652
augmentation part 200.1891460 magnetization -0.0610374
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310100 electrons x Angstroem
Tr[quadrupol] -14400.233810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002813 eV
added-field ion interaction 11.168413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23142E-01 rms(broyden)= 0.23141E-01
rms(prec ) = 0.27929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.7021 8.2703 2.9997 2.9997 2.2732 2.2732 2.0728 2.0728 1.3223 1.3223
1.2690 0.9261 0.9261 0.6903 0.6903 0.7593 0.7593 0.6109 0.6109 0.5520
0.5520 0.5316 0.3722 0.3722 0.3903 0.3497 0.3497 0.1309 0.3226 0.2957
0.2957 0.2684 0.2236 0.2468 0.2403 0.2403 0.2369 0.1892 0.1837 0.1701
0.1701 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.81778154
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399755.93398838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49656281
PAW double counting = 62190.04601055 -60569.73802350
entropy T*S EENTRO = 0.00225655
eigenvalues EBANDS = -2652.80320385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19768650 eV
energy without entropy = -417.19994305 energy(sigma->0) = -417.19843869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.1498870E-01 (-0.5697789E-04)
number of electron 674.0000015 magnetization -0.0660249
augmentation part 200.1837465 magnetization -0.0192224
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.294755 electrons x Angstroem
Tr[quadrupol] -14400.320518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002542 eV
added-field ion interaction 10.615738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19905E-01 rms(broyden)= 0.19904E-01
rms(prec ) = 0.24862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
23.6415 8.4781 3.0071 3.0071 2.2770 2.2770 2.2973 2.2973 1.3304 1.3304
1.2976 0.9661 0.9661 0.6903 0.6903 0.7553 0.7553 0.6243 0.6243 0.5689
0.5689 0.5252 0.5252 0.3722 0.3722 0.3809 0.3469 0.3469 0.1309 0.3130
0.2974 0.2809 0.2682 0.2236 0.2460 0.2403 0.2403 0.2370 0.1892 0.1837
0.1701 0.1701 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26537828
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399759.18697982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49707138
PAW double counting = 62187.29336305 -60566.95883015
entropy T*S EENTRO = 0.00230626
eigenvalues EBANDS = -2649.03990200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21267521 eV
energy without entropy = -417.21498147 energy(sigma->0) = -417.21344396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.1930441E-01 (-0.4441080E-04)
number of electron 674.0000015 magnetization 0.0587857
augmentation part 200.1791496 magnetization 0.0946761
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.283969 electrons x Angstroem
Tr[quadrupol] -14400.362475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002359 eV
added-field ion interaction 10.227303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16053E-01 rms(broyden)= 0.16053E-01
rms(prec ) = 0.20709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
23.6503 8.3179 2.8953 2.3795 2.3795 2.3572 2.3572 1.2478 1.2478 1.1381
1.1381 0.7844 0.7844 0.5940 0.5940 0.6174 0.5584 0.5584 0.4917 0.4917
0.4037 0.3938 0.3501 0.3247 0.3247 0.3140 0.2887 0.1519 0.1980 0.1856
0.1737 0.1674 0.1674 0.1701 0.2717 0.2589 0.2292 0.2464 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87712597
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399761.57860490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49161355
PAW double counting = 62186.19268088 -60565.84247511
entropy T*S EENTRO = 0.00235938
eigenvalues EBANDS = -2646.28959718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23197962 eV
energy without entropy = -417.23433900 energy(sigma->0) = -417.23276608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.4629768E-02 (-0.8924884E-04)
number of electron 674.0000015 magnetization 0.0748469
augmentation part 200.1698740 magnetization 0.0804322
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.258813 electrons x Angstroem
Tr[quadrupol] -14400.637880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001960 eV
added-field ion interaction 10.093464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11812E-01 rms(broyden)= 0.11810E-01
rms(prec ) = 0.16211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
23.5706 9.2649 2.8845 2.3873 2.3873 2.4669 2.4669 1.3800 1.3800 1.1702
1.1702 0.7750 0.7750 0.6208 0.6208 0.6208 0.5017 0.5017 0.5554 0.5554
0.4669 0.3967 0.3772 0.3499 0.1535 0.3162 0.3162 0.1679 0.1679 0.1718
0.1697 0.1857 0.1982 0.3079 0.2897 0.2712 0.2294 0.2534 0.2391 0.2391
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.74368663
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399769.15205178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51449235
PAW double counting = 62180.78108427 -60560.37393384
entropy T*S EENTRO = 0.00240620
eigenvalues EBANDS = -2638.66721101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23660939 eV
energy without entropy = -417.23901559 energy(sigma->0) = -417.23741146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.3464411E-01 (-0.3124074E-04)
number of electron 674.0000015 magnetization 0.0522803
augmentation part 200.1678204 magnetization 0.0487394
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.251850 electrons x Angstroem
Tr[quadrupol] -14400.664661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001856 eV
added-field ion interaction 10.573355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10256E-01 rms(broyden)= 0.10256E-01
rms(prec ) = 0.14669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
23.5574 10.1171 2.8032 2.6190 2.6190 2.3818 2.3818 1.5357 1.5357 1.2116
1.2116 0.7937 0.7937 0.6171 0.6171 0.6439 0.6439 0.5072 0.5072 0.5314
0.5314 0.3966 0.3966 0.3643 0.3256 0.3256 0.1518 0.1971 0.1856 0.1679
0.1679 0.1722 0.1698 0.3204 0.3048 0.2879 0.2707 0.2294 0.2394 0.2394
0.2514 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.22368165
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399769.69440411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48301464
PAW double counting = 62181.73225059 -60561.33026126
entropy T*S EENTRO = 0.00237627
eigenvalues EBANDS = -2638.60282905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27125350 eV
energy without entropy = -417.27362977 energy(sigma->0) = -417.27204559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.3100807E-01 (-0.2595818E-04)
number of electron 674.0000015 magnetization 0.0210388
augmentation part 200.1676761 magnetization 0.0172693
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.242154 electrons x Angstroem
Tr[quadrupol] -14400.741093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001715 eV
added-field ion interaction 10.888787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81372E-02 rms(broyden)= 0.81370E-02
rms(prec ) = 0.11885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
23.5888 10.6297 2.8330 2.8330 2.3883 2.3883 2.6593 1.6553 1.6553 1.1929
1.1929 0.8066 0.8066 0.7743 0.6280 0.6280 0.6654 0.4958 0.4958 0.5447
0.5447 0.4983 0.4281 0.3901 0.3515 0.1484 0.1968 0.1857 0.1679 0.1679
0.1726 0.1699 0.3222 0.3222 0.3208 0.2888 0.2811 0.2708 0.2295 0.2393
0.2393 0.2489 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.53925348
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399770.84335632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45259974
PAW double counting = 62181.85689312 -60561.46133007
entropy T*S EENTRO = 0.00238749
eigenvalues EBANDS = -2637.76362679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30226157 eV
energy without entropy = -417.30464906 energy(sigma->0) = -417.30305740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) :-0.1008893E-01 (-0.1657941E-04)
number of electron 674.0000015 magnetization -0.0057465
augmentation part 200.1686114 magnetization -0.0059324
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.234196 electrons x Angstroem
Tr[quadrupol] -14400.826664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001605 eV
added-field ion interaction 11.229671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57217E-02 rms(broyden)= 0.57215E-02
rms(prec ) = 0.85142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
23.6274 11.0437 3.5136 3.0170 2.3920 2.3920 2.1456 2.1456 1.4512 1.1858
1.1858 1.0668 0.8187 0.8187 0.7142 0.6261 0.6261 0.4980 0.4980 0.5941
0.5484 0.5484 0.4491 0.3935 0.3731 0.1507 0.3520 0.1680 0.1680 0.1725
0.1700 0.1857 0.1977 0.3169 0.3169 0.3117 0.2909 0.2735 0.2675 0.2295
0.2393 0.2393 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88024788
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399772.07186939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44281604
PAW double counting = 62180.90567945 -60560.51136591
entropy T*S EENTRO = 0.00239904
eigenvalues EBANDS = -2636.87517539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31235049 eV
energy without entropy = -417.31474953 energy(sigma->0) = -417.31315017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9546
total energy-change (2. order) :-0.2518351E-02 (-0.1089308E-04)
number of electron 674.0000015 magnetization -0.0192540
augmentation part 200.1695054 magnetization -0.0151746
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.227836 electrons x Angstroem
Tr[quadrupol] -14401.135709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001519 eV
added-field ion interaction 15.683142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30090E-02 rms(broyden)= 0.30086E-02
rms(prec ) = 0.39850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
19.3723 9.3825 2.3919 2.3919 2.6640 2.6640 2.1716 1.9053 1.1089 1.1089
0.9692 0.9692 0.8352 0.6045 0.6045 0.6806 0.6806 0.6275 0.5892 0.0655
0.4179 0.4179 0.4012 0.3722 0.3471 0.2042 0.1852 0.1669 0.1686 0.1723
0.1714 0.3119 0.3119 0.2928 0.2731 0.2679 0.2395 0.2395 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.33380548
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399773.66615904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44200913
PAW double counting = 62180.11299959 -60559.71939736
entropy T*S EENTRO = 0.00242622
eigenvalues EBANDS = -2639.73547065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31486884 eV
energy without entropy = -417.31729506 energy(sigma->0) = -417.31567758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8048
total energy-change (2. order) : 0.5579362E-03 (-0.3658749E-05)
number of electron 674.0000015 magnetization -0.0021905
augmentation part 200.1697935 magnetization 0.0053061
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.228142 electrons x Angstroem
Tr[quadrupol] -14401.105242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001523 eV
added-field ion interaction 14.342861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36815E-02 rms(broyden)= 0.36812E-02
rms(prec ) = 0.45707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
19.9237 10.2206 2.4005 2.4005 2.6650 2.6650 2.1721 1.9203 1.0740 1.0740
1.0564 0.9542 0.9542 0.5940 0.5940 0.6912 0.6324 0.6324 0.6313 0.0301
0.4517 0.4517 0.3956 0.3884 0.3576 0.1667 0.1683 0.1703 0.1703 0.1840
0.2042 0.3372 0.3119 0.3119 0.2908 0.2730 0.2674 0.2396 0.2396 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99352073
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399774.29816468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44291216
PAW double counting = 62181.10982738 -60560.72254580
entropy T*S EENTRO = 0.00240585
eigenvalues EBANDS = -2637.75718434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31431091 eV
energy without entropy = -417.31671676 energy(sigma->0) = -417.31511286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6842
total energy-change (2. order) :-0.6797517E-03 (-0.1501407E-05)
number of electron 674.0000015 magnetization 0.0131349
augmentation part 200.1693540 magnetization 0.0164206
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.227297 electrons x Angstroem
Tr[quadrupol] -14401.137632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001511 eV
added-field ion interaction 14.967886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22719E-02 rms(broyden)= 0.22718E-02
rms(prec ) = 0.28143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
20.0672 10.5781 2.3833 2.3833 2.6836 2.6836 2.1826 1.9232 1.3655 1.0558
1.0558 1.0073 1.0073 0.6839 0.6839 0.6980 0.5904 0.5904 0.6258 0.5765
0.0567 0.4446 0.3967 0.3894 0.3894 0.3608 0.1995 0.1844 0.1675 0.1675
0.1704 0.1704 0.3148 0.3148 0.2908 0.2908 0.2730 0.2673 0.2393 0.2393
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.61855641
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399774.44312572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44378152
PAW double counting = 62181.26205482 -60560.87304537
entropy T*S EENTRO = 0.00238700
eigenvalues EBANDS = -2638.24051711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31499066 eV
energy without entropy = -417.31737766 energy(sigma->0) = -417.31578633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7019
total energy-change (2. order) :-0.4681237E-03 (-0.1533534E-05)
number of electron 674.0000015 magnetization 0.0141513
augmentation part 200.1690308 magnetization 0.0135818
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.226005 electrons x Angstroem
Tr[quadrupol] -14401.007204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction 12.185533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13571E-02 rms(broyden)= 0.13568E-02
rms(prec ) = 0.15087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
20.0523 10.8323 2.3743 2.3743 2.7043 2.7043 2.1943 1.9024 1.7322 1.1114
1.1114 0.9487 0.9487 0.8870 0.6911 0.6911 0.5934 0.5934 0.6244 0.6138
0.0755 0.4518 0.4518 0.4047 0.3965 0.3628 0.1671 0.1680 0.1709 0.1709
0.1848 0.1987 0.3387 0.3152 0.3152 0.2910 0.2730 0.2694 0.2392 0.2392
0.2512 0.2440 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.83622062
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399774.81685713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44533583
PAW double counting = 62181.34771407 -60560.95694469
entropy T*S EENTRO = 0.00240397
eigenvalues EBANDS = -2635.08824924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31545878 eV
energy without entropy = -417.31786275 energy(sigma->0) = -417.31626011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) :-0.6030371E-03 (-0.8169849E-06)
number of electron 674.0000015 magnetization 0.0069956
augmentation part 200.1689078 magnetization 0.0055687
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.225029 electrons x Angstroem
Tr[quadrupol] -14400.979633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction 11.461527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93195E-03 rms(broyden)= 0.93162E-03
rms(prec ) = 0.10451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
20.3412 10.9405 2.4201 2.4201 2.8900 2.6091 2.2177 1.9379 1.9379 1.1328
1.1328 1.1098 0.9320 0.9320 0.5944 0.5944 0.6619 0.6619 0.6421 0.6421
0.5450 0.4965 0.0807 0.4206 0.4008 0.3769 0.3574 0.1675 0.1675 0.1708
0.1708 0.1848 0.1979 0.3127 0.3127 0.3216 0.2911 0.2730 0.2682 0.2389
0.2389 0.2435 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.11222778
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399775.06827720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44550606
PAW double counting = 62181.36362852 -60560.97212809
entropy T*S EENTRO = 0.00239586
eigenvalues EBANDS = -2634.11433254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31606182 eV
energy without entropy = -417.31845768 energy(sigma->0) = -417.31686044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5808
total energy-change (2. order) :-0.5770302E-03 (-0.4605774E-06)
number of electron 674.0000015 magnetization 0.0036373
augmentation part 200.1689276 magnetization 0.0032906
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.223996 electrons x Angstroem
Tr[quadrupol] -14400.987076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001468 eV
added-field ion interaction 11.408934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83624E-03 rms(broyden)= 0.83591E-03
rms(prec ) = 0.10794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
14.1105 10.1906 3.0867 2.3917 1.9157 1.9157 2.0699 1.7434 1.3318 1.3318
1.1365 0.7707 0.7707 0.5830 0.5830 0.7084 0.7084 0.6475 0.0726 0.4849
0.4460 0.4128 0.3916 0.3658 0.1844 0.1719 0.1712 0.1665 0.1676 0.3343
0.3158 0.3057 0.2956 0.2305 0.2726 0.2673 0.2430 0.2430 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.05964796
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399775.28425937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44499785
PAW double counting = 62181.40058474 -60561.00966698
entropy T*S EENTRO = 0.00238622
eigenvalues EBANDS = -2633.84524706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31663885 eV
energy without entropy = -417.31902507 energy(sigma->0) = -417.31743426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.2453884E-03 (-0.2013555E-06)
number of electron 674.0000015 magnetization -0.0032640
augmentation part 200.1688585 magnetization -0.0031306
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.223257 electrons x Angstroem
Tr[quadrupol] -14400.993627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction 11.371301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85230E-03 rms(broyden)= 0.85197E-03
rms(prec ) = 0.11898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
14.2295 10.1469 3.4448 2.2546 2.2546 1.9128 1.9128 1.7767 1.4001 1.2771
1.0493 1.0493 0.9474 0.5904 0.5904 0.6951 0.6951 0.6572 0.6014 0.4848
0.0729 0.4343 0.4036 0.3888 0.3594 0.1841 0.1714 0.1714 0.1678 0.1665
0.3137 0.3202 0.2963 0.2228 0.2734 0.2682 0.2600 0.2431 0.2431 0.2466
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.02202426
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399775.48240680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44500016
PAW double counting = 62181.48699219 -60561.09672027
entropy T*S EENTRO = 0.00239120
eigenvalues EBANDS = -2633.60908276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31688424 eV
energy without entropy = -417.31927544 energy(sigma->0) = -417.31768131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5407
total energy-change (2. order) :-0.2846507E-03 (-0.3155101E-06)
number of electron 674.0000015 magnetization -0.0025654
augmentation part 200.1690310 magnetization -0.0011295
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.222085 electrons x Angstroem
Tr[quadrupol] -14401.040074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction 11.974223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70836E-03 rms(broyden)= 0.70798E-03
rms(prec ) = 0.94714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
14.3433 10.1473 3.7483 2.3245 2.3245 1.8573 1.8573 1.7852 1.3378 1.3378
1.1996 1.1044 0.8128 0.8128 0.6244 0.6244 0.6923 0.6923 0.6268 0.4895
0.4895 0.0717 0.4062 0.3959 0.3801 0.3594 0.1842 0.1714 0.1714 0.1665
0.1677 0.3143 0.3186 0.2962 0.2173 0.2731 0.2676 0.2437 0.2437 0.2439
0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.62496227
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399775.76307150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44488557
PAW double counting = 62181.41811381 -60561.02821204
entropy T*S EENTRO = 0.00239207
eigenvalues EBANDS = -2633.93115686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31716889 eV
energy without entropy = -417.31956096 energy(sigma->0) = -417.31796625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.5759911E-04 (-0.9412346E-07)
number of electron 674.0000015 magnetization 0.0002685
augmentation part 200.1690103 magnetization 0.0013846
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.221371 electrons x Angstroem
Tr[quadrupol] -14401.083251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction 12.596186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55640E-03 rms(broyden)= 0.55594E-03
rms(prec ) = 0.75892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
14.4197 10.3492 4.0649 2.3802 2.3802 1.8115 1.8115 1.7905 1.3963 1.3518
1.3518 1.0904 0.8567 0.8567 0.6447 0.6447 0.7020 0.7020 0.6633 0.6121
0.0723 0.4658 0.4658 0.4061 0.3925 0.3708 0.3603 0.1842 0.1714 0.1714
0.1664 0.1677 0.3146 0.3177 0.2962 0.2150 0.2730 0.2676 0.2429 0.2429
0.2457 0.2457 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.24693459
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399775.99844917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44536991
PAW double counting = 62181.39462953 -60561.00446105
entropy T*S EENTRO = 0.00239566
eigenvalues EBANDS = -2634.31856374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31722649 eV
energy without entropy = -417.31962215 energy(sigma->0) = -417.31802504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.4471109E-04 (-0.8812513E-07)
number of electron 674.0000015 magnetization 0.0004613
augmentation part 200.1689675 magnetization 0.0008627
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.220662 electrons x Angstroem
Tr[quadrupol] -14401.128382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001424 eV
added-field ion interaction 13.214238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24810E-03 rms(broyden)= 0.24704E-03
rms(prec ) = 0.32971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
14.4286 10.3988 4.3827 2.4869 2.4869 1.8141 1.8141 1.7925 1.6142 1.3573
1.3573 1.0846 0.9473 0.9473 0.6205 0.6205 0.7220 0.7220 0.6739 0.6739
0.6035 0.0726 0.4634 0.4429 0.4021 0.3799 0.3597 0.3471 0.1842 0.1713
0.1713 0.1665 0.1676 0.3146 0.3177 0.2963 0.2152 0.2731 0.2677 0.2433
0.2433 0.2457 0.2457 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.86499527
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399776.28983054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44602093
PAW double counting = 62181.44056648 -60561.05055989
entropy T*S EENTRO = 0.00239510
eigenvalues EBANDS = -2634.64577633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31727120 eV
energy without entropy = -417.31966630 energy(sigma->0) = -417.31806957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3277
total energy-change (2. order) :-0.5776296E-04 (-0.5628053E-07)
number of electron 674.0000015 magnetization 0.0002281
augmentation part 200.1689595 magnetization 0.0005087
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.220199 electrons x Angstroem
Tr[quadrupol] -14401.168871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction 13.843501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15997E-03 rms(broyden)= 0.15836E-03
rms(prec ) = 0.20291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
11.4620 7.0143 4.5829 2.6404 2.2974 1.8845 1.8845 1.6452 1.6452 1.1415
1.1415 0.8963 0.7935 0.5762 0.5762 0.7009 0.7009 0.6823 0.6518 0.0744
0.4797 0.4468 0.4004 0.3881 0.3670 0.1783 0.1663 0.1679 0.1699 0.3388
0.3198 0.3198 0.2935 0.2158 0.2733 0.2683 0.2388 0.2555 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.49426427
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399776.46984286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44631088
PAW double counting = 62181.46271449 -60561.07289546
entropy T*S EENTRO = 0.00239569
eigenvalues EBANDS = -2635.09519376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31732896 eV
energy without entropy = -417.31972465 energy(sigma->0) = -417.31812753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.5556663E-04 (-0.4541006E-07)
number of electron 674.0000015 magnetization -0.0003876
augmentation part 200.1689465 magnetization -0.0001314
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.219895 electrons x Angstroem
Tr[quadrupol] -14401.206717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction 14.480452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11426E-03 rms(broyden)= 0.11199E-03
rms(prec ) = 0.14316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
11.5000 6.6700 5.2382 3.0231 2.2773 1.9097 1.9097 1.7167 1.7167 1.2416
1.2416 0.9933 0.8257 0.7612 0.5750 0.5750 0.6908 0.6908 0.6504 0.5927
0.0761 0.4484 0.4072 0.1785 0.1663 0.1679 0.1700 0.3888 0.3714 0.3643
0.3302 0.3208 0.3177 0.2934 0.2157 0.2733 0.2683 0.2388 0.2556 0.2463
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.13121936
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399776.59363724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44648881
PAW double counting = 62181.48295133 -60561.09322705
entropy T*S EENTRO = 0.00239483
eigenvalues EBANDS = -2635.60849236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31738453 eV
energy without entropy = -417.31977936 energy(sigma->0) = -417.31818281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.4076496E-04 (-0.4070342E-07)
number of electron 674.0000015 magnetization -0.0006458
augmentation part 200.1689452 magnetization -0.0003055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.219711 electrons x Angstroem
Tr[quadrupol] -14401.242842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001412 eV
added-field ion interaction 15.123869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87349E-04 rms(broyden)= 0.84366E-04
rms(prec ) = 0.94010E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
11.5881 6.4641 5.4703 3.1613 2.2768 2.0049 1.9357 1.7092 1.7092 1.3579
1.3579 1.0258 0.8505 0.7963 0.5738 0.5738 0.6763 0.6763 0.6772 0.6264
0.0742 0.5309 0.4450 0.1773 0.1662 0.1678 0.1698 0.4013 0.3877 0.3646
0.2156 0.2388 0.2457 0.2463 0.2552 0.2683 0.2734 0.2935 0.3451 0.3140
0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.77463902
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399776.67496906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44656615
PAW double counting = 62181.47246368 -60561.08275455
entropy T*S EENTRO = 0.00239500
eigenvalues EBANDS = -2636.17068331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31742530 eV
energy without entropy = -417.31982030 energy(sigma->0) = -417.31822363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.1993043E-04 (-0.1726588E-07)
number of electron 674.0000015 magnetization -0.0000745
augmentation part 200.1689474 magnetization 0.0002556
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.219643 electrons x Angstroem
Tr[quadrupol] -14401.276860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction 15.774512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88868E-04 rms(broyden)= 0.85940E-04
rms(prec ) = 0.94427E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
11.5881 6.5333 5.6912 3.2909 2.3712 2.1295 1.9034 1.7215 1.6174 1.6174
1.2744 0.9668 0.9668 0.8190 0.5823 0.5823 0.7028 0.7028 0.6914 0.6557
0.0734 0.5698 0.4555 0.1763 0.1662 0.1698 0.1676 0.4051 0.3877 0.3749
0.3634 0.2141 0.3291 0.3206 0.3188 0.2934 0.2327 0.2387 0.2734 0.2684
0.2469 0.2531 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42528267
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399776.70108979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44658317
PAW double counting = 62181.45944260 -60561.06968282
entropy T*S EENTRO = 0.00239506
eigenvalues EBANDS = -2636.79529390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31744523 eV
energy without entropy = -417.31984028 energy(sigma->0) = -417.31824358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.8732604E-05 (-0.1166073E-07)
number of electron 674.0000015 magnetization -0.0000745
augmentation part 200.1689474 magnetization 0.0002556
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.219638 electrons x Angstroem
Tr[quadrupol] -14401.277404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction 15.774120 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42489021
Ewald energy TEWEN = 349948.96428447
-Hartree energ DENC = -399776.72493342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44665075
PAW double counting = 62181.45560993 -60561.06578215
entropy T*S EENTRO = 0.00239464
eigenvalues EBANDS = -2636.77120171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31745396 eV
energy without entropy = -417.31984860 energy(sigma->0) = -417.31825217
--------------------------------------------------------------------------------------------------------
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 -74.0217 2 -74.0204 3 -74.0225 4 -74.0181 5 -74.0168
6 -74.0007 7 -74.0185 8 -74.0165 9 -74.0019 10 -74.0170
11 -74.0188 12 -74.0180 13 -74.0013 14 -74.0160 15 -74.0163
16 -74.0007 17 -74.5263 18 -74.5189 19 -74.5269 20 -74.5108
21 -74.5245 22 -74.5117 23 -74.5203 24 -74.4904 25 -74.5253
26 -74.5281 27 -74.5126 28 -74.4972 29 -74.5401 30 -74.5347
31 -74.4930 32 -74.5356 33 -74.4942 34 -74.4856 35 -74.5071
36 -74.4972 37 -74.4946 38 -74.5002 39 -74.5008 40 -74.4945
41 -74.4950 42 -74.5043 43 -74.5014 44 -74.5002 45 -74.4986
46 -74.5042 47 -74.5006 48 -74.4922 49 -74.0397 50 -73.9705
51 -74.3083 52 -73.9781 53 -73.9730 54 -73.9929 55 -73.9674
56 -74.0080 57 -73.9717 58 -73.9729 59 -73.9886 60 -74.0024
61 -74.0020 62 -73.9862 63 -74.0091 64 -74.0015 65 -41.5005
66 -41.2838 67 -40.0563 68 -40.8054 69 -78.1617 70 -77.3401
71 -75.8042 72 -75.9885 73 -94.1955
E-fermi : -0.3319 XC(G=0): -5.1591 alpha+bet : -5.3604
Fermi energy: -0.3319138838
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1515 1.00000
2 -22.5180 1.00000
3 -21.6733 1.00000
4 -20.4283 1.00000
5 -10.4031 1.00000
6 -10.1559 1.00000
7 -9.9565 1.00000
8 -9.6904 1.00000
9 -8.6045 1.00000
10 -8.1271 1.00000
11 -8.1216 1.00000
12 -8.1203 1.00000
13 -8.1169 1.00000
14 -8.1104 1.00000
15 -8.1095 1.00000
16 -7.7779 1.00000
17 -7.4746 1.00000
18 -7.4255 1.00000
19 -7.2141 1.00000
20 -7.1865 1.00000
21 -7.1823 1.00000
22 -7.1262 1.00000
23 -7.0435 1.00000
24 -7.0406 1.00000
25 -7.0398 1.00000
26 -7.0344 1.00000
27 -7.0321 1.00000
28 -7.0304 1.00000
29 -7.0291 1.00000
30 -7.0272 1.00000
31 -6.8632 1.00000
32 -6.5816 1.00000
33 -6.5780 1.00000
34 -6.5712 1.00000
35 -6.2925 1.00000
36 -6.2853 1.00000
37 -6.2846 1.00000
38 -6.2772 1.00000
39 -6.2761 1.00000
40 -6.2740 1.00000
41 -6.2724 1.00000
42 -6.2690 1.00000
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44 -6.2669 1.00000
45 -6.2668 1.00000
46 -6.2649 1.00000
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48 -6.2621 1.00000
49 -6.2585 1.00000
50 -6.1932 1.00000
51 -6.1801 1.00000
52 -6.1777 1.00000
53 -6.1558 1.00000
54 -6.1305 1.00000
55 -6.1200 1.00000
56 -6.1153 1.00000
57 -6.1117 1.00000
58 -6.1090 1.00000
59 -6.0950 1.00000
60 -6.0438 1.00000
61 -5.9431 1.00000
62 -5.9196 1.00000
63 -5.9155 1.00000
64 -5.9146 1.00000
65 -5.9095 1.00000
66 -5.9010 1.00000
67 -5.8271 1.00000
68 -5.7959 1.00000
69 -5.7928 1.00000
70 -5.7891 1.00000
71 -5.7871 1.00000
72 -5.7857 1.00000
73 -5.7378 1.00000
74 -5.4504 1.00000
75 -5.4424 1.00000
76 -5.4403 1.00000
77 -5.4391 1.00000
78 -5.4376 1.00000
79 -5.4352 1.00000
80 -5.3802 1.00000
81 -5.3578 1.00000
82 -5.3529 1.00000
83 -5.2960 1.00000
84 -5.2883 1.00000
85 -5.2848 1.00000
86 -5.2845 1.00000
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88 -5.2643 1.00000
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90 -5.2483 1.00000
91 -5.2443 1.00000
92 -5.2412 1.00000
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94 -5.2337 1.00000
95 -4.9699 1.00000
96 -4.8547 1.00000
97 -4.8424 1.00000
98 -4.8396 1.00000
99 -4.8357 1.00000
100 -4.8302 1.00000
101 -4.8048 1.00000
102 -4.7854 1.00000
103 -4.7837 1.00000
104 -4.7779 1.00000
105 -4.7761 1.00000
106 -4.7734 1.00000
107 -4.7725 1.00000
108 -4.7708 1.00000
109 -4.7667 1.00000
110 -4.7663 1.00000
111 -4.7628 1.00000
112 -4.7584 1.00000
113 -4.7182 1.00000
114 -4.6372 1.00000
115 -4.6315 1.00000
116 -4.6278 1.00000
117 -4.6248 1.00000
118 -4.6232 1.00000
119 -4.5587 1.00000
120 -4.3616 1.00000
121 -4.3520 1.00000
122 -4.3476 1.00000
123 -4.3433 1.00000
124 -4.3376 1.00000
125 -4.3360 1.00000
126 -4.3322 1.00000
127 -4.3294 1.00000
128 -4.3212 1.00000
129 -4.2659 1.00000
130 -4.2447 1.00000
131 -4.2387 1.00000
132 -4.2248 1.00000
133 -4.1949 1.00000
134 -4.1883 1.00000
135 -4.1782 1.00000
136 -4.1761 1.00000
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138 -4.1712 1.00000
139 -4.1417 1.00000
140 -4.0378 1.00000
141 -4.0298 1.00000
142 -4.0252 1.00000
143 -4.0220 1.00000
144 -4.0193 1.00000
145 -4.0139 1.00000
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148 -3.9895 1.00000
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150 -3.8996 1.00000
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166 -3.4758 1.00000
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175 -3.3846 1.00000
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186 -3.3435 1.00000
187 -3.3399 1.00000
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190 -3.3318 1.00000
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194 -3.2241 1.00000
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198 -3.2016 1.00000
199 -3.2012 1.00000
200 -3.1846 1.00000
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205 -3.1323 1.00000
206 -3.1044 1.00000
207 -3.0986 1.00000
208 -3.0575 1.00000
209 -3.0545 1.00000
210 -3.0506 1.00000
211 -3.0315 1.00000
212 -3.0293 1.00000
213 -3.0255 1.00000
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215 -2.9862 1.00000
216 -2.9356 1.00000
217 -2.6911 1.00000
218 -2.6529 1.00000
219 -2.6481 1.00000
220 -2.6468 1.00000
221 -2.6458 1.00000
222 -2.6429 1.00000
223 -2.6375 1.00000
224 -2.5734 1.00000
225 -2.5715 1.00000
226 -2.5690 1.00000
227 -2.5660 1.00000
228 -2.5654 1.00000
229 -2.5617 1.00000
230 -2.5431 1.00000
231 -2.5393 1.00000
232 -2.5344 1.00000
233 -2.4633 1.00000
234 -2.4540 1.00000
235 -2.4286 1.00000
236 -2.3866 1.00000
237 -2.3822 1.00000
238 -2.3760 1.00000
239 -2.3745 1.00000
240 -2.3722 1.00000
241 -2.3624 1.00000
242 -2.2931 1.00000
243 -2.2763 1.00000
244 -2.2720 1.00000
245 -2.2676 1.00000
246 -2.2652 1.00000
247 -2.1715 1.00000
248 -2.0101 1.00000
249 -2.0022 1.00000
250 -1.9991 1.00000
251 -1.9806 1.00000
252 -1.9798 1.00000
253 -1.9781 1.00000
254 -1.9312 1.00000
255 -1.9173 1.00000
256 -1.9115 1.00000
257 -1.9008 1.00000
258 -1.8887 1.00000
259 -1.8847 1.00000
260 -1.8830 1.00000
261 -1.8817 1.00000
262 -1.8525 1.00000
263 -1.8510 1.00000
264 -1.8489 1.00000
265 -1.8465 1.00000
266 -1.8452 1.00000
267 -1.8400 1.00000
268 -1.7248 1.00000
269 -1.7042 1.00000
270 -1.6956 1.00000
271 -1.6946 1.00000
272 -1.6805 1.00000
273 -1.6641 1.00000
274 -1.6621 1.00000
275 -1.6199 1.00000
276 -1.6089 1.00000
277 -1.6039 1.00000
278 -1.6002 1.00000
279 -1.5813 1.00000
280 -1.5620 1.00000
281 -1.5583 1.00000
282 -1.5503 1.00000
283 -1.5467 1.00000
284 -1.5447 1.00000
285 -1.5422 1.00000
286 -1.5370 1.00000
287 -1.4730 1.00000
288 -1.4133 1.00000
289 -1.4129 1.00000
290 -1.3997 1.00000
291 -1.3972 1.00000
292 -1.3933 1.00000
293 -1.3912 1.00000
294 -1.3644 1.00000
295 -1.2963 1.00000
296 -1.2920 1.00000
297 -1.2799 1.00000
298 -1.1047 1.00000
299 -1.0995 1.00000
300 -1.0738 1.00000
301 -0.9032 1.00000
302 -0.8943 1.00000
303 -0.8731 1.00000
304 -0.8672 1.00000
305 -0.8645 1.00000
306 -0.8610 1.00000
307 -0.8187 1.00000
308 -0.8164 1.00000
309 -0.7853 1.00000
310 -0.6792 1.00000
311 -0.6726 1.00000
312 -0.6690 1.00000
313 -0.6635 1.00000
314 -0.6607 1.00000
315 -0.5959 1.00000
316 -0.5674 1.00000
317 -0.5581 1.00000
318 -0.4951 1.00002
319 -0.4708 1.00031
320 -0.4686 1.00038
321 -0.4611 1.00079
322 -0.3642 0.93920
323 -0.3542 0.83873
324 -0.3096 0.16124
325 -0.3067 0.12783
326 -0.2926 0.01374
327 -0.2911 0.00597
328 -0.2896 -0.00086
329 -0.2873 -0.00994
330 -0.2870 -0.01092
331 -0.2838 -0.02088
332 -0.2811 -0.02667
333 -0.2805 -0.02782
334 -0.2791 -0.02997
335 -0.2606 -0.03078
336 -0.2431 -0.01538
337 -0.2403 -0.01320
338 -0.2377 -0.01141
339 -0.0909 -0.00000
340 -0.0872 -0.00000
341 -0.0743 -0.00000
342 -0.0665 -0.00000
343 -0.0643 -0.00000
344 -0.0610 -0.00000
345 -0.0575 -0.00000
346 -0.0572 -0.00000
347 -0.0392 -0.00000
348 -0.0377 -0.00000
349 -0.0336 -0.00000
350 -0.0298 -0.00000
351 -0.0275 -0.00000
352 -0.0247 -0.00000
353 0.1080 -0.00000
354 0.2307 -0.00000
355 0.2333 -0.00000
356 0.2380 -0.00000
357 0.2585 -0.00000
358 0.2601 -0.00000
359 0.2700 -0.00000
360 0.3713 -0.00000
361 0.6058 -0.00000
362 0.6101 -0.00000
363 0.6629 -0.00000
364 1.7203 0.00000
365 1.7215 0.00000
366 1.7233 0.00000
367 1.7256 0.00000
368 1.7268 0.00000
369 1.7275 0.00000
370 1.9343 0.00000
371 2.0063 0.00000
372 2.0348 0.00000
373 2.0438 0.00000
374 2.0576 0.00000
375 2.0610 0.00000
376 2.0695 0.00000
377 2.0751 0.00000
378 2.1905 0.00000
379 2.2403 0.00000
380 2.2433 0.00000
381 2.2522 0.00000
382 2.2593 0.00000
383 2.2652 0.00000
384 2.2914 0.00000
385 2.3801 0.00000
386 2.3927 0.00000
387 2.4155 0.00000
388 2.4453 0.00000
389 2.7385 0.00000
390 2.7450 0.00000
391 2.7508 0.00000
392 3.3454 0.00000
393 3.3700 0.00000
394 3.3744 0.00000
395 3.3819 0.00000
396 3.3973 0.00000
397 3.4827 0.00000
398 4.0799 0.00000
399 4.1744 0.00000
400 4.2525 0.00000
401 4.3532 0.00000
402 4.3781 0.00000
403 4.4460 0.00000
404 4.6541 0.00000
405 5.1321 0.00000
406 5.1861 0.00000
407 5.1958 0.00000
408 5.2128 0.00000
409 5.2434 0.00000
410 5.2539 0.00000
411 5.2703 0.00000
412 5.3400 0.00000
413 5.4543 0.00000
414 5.6009 0.00000
415 5.6290 0.00000
416 5.6889 0.00000
417 5.7309 0.00000
418 5.7621 0.00000
419 5.7849 0.00000
420 5.9111 0.00000
421 5.9632 0.00000
422 6.0371 0.00000
423 6.0750 0.00000
424 6.1976 0.00000
425 6.2395 0.00000
426 6.2862 0.00000
427 6.3090 0.00000
428 6.3561 0.00000
429 6.3820 0.00000
430 6.5397 0.00000
431 6.6872 0.00000
432 6.7795 0.00000
433 6.7923 0.00000
434 6.8390 0.00000
435 6.8717 0.00000
436 6.9230 0.00000
437 7.0129 0.00000
438 7.0399 0.00000
439 7.0519 0.00000
440 7.0585 0.00000
441 7.1327 0.00000
442 7.2004 0.00000
443 7.2514 0.00000
444 7.2981 0.00000
445 7.3587 0.00000
446 7.4049 0.00000
447 7.4532 0.00000
448 7.4834 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1514 1.00000
2 -22.5178 1.00000
3 -21.6731 1.00000
4 -20.4282 1.00000
5 -10.4028 1.00000
6 -10.1557 1.00000
7 -9.7151 1.00000
8 -9.6882 1.00000
9 -9.0335 1.00000
10 -8.4258 1.00000
11 -8.4225 1.00000
12 -8.3651 1.00000
13 -7.8023 1.00000
14 -7.7019 1.00000
15 -7.5343 1.00000
16 -7.5317 1.00000
17 -7.4032 1.00000
18 -7.2380 1.00000
19 -7.2253 1.00000
20 -7.1983 1.00000
21 -7.1943 1.00000
22 -7.1919 1.00000
23 -7.0373 1.00000
24 -7.0154 1.00000
25 -6.9643 1.00000
26 -6.9366 1.00000
27 -6.8567 1.00000
28 -6.8528 1.00000
29 -6.8147 1.00000
30 -6.7918 1.00000
31 -6.7842 1.00000
32 -6.6929 1.00000
33 -6.6815 1.00000
34 -6.6483 1.00000
35 -6.5751 1.00000
36 -6.5702 1.00000
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38 -6.4669 1.00000
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51 -6.1382 1.00000
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55 -6.0998 1.00000
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60 -6.0466 1.00000
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95 -5.0907 1.00000
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106 -4.8253 1.00000
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122 -4.4153 1.00000
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124 -4.3425 1.00000
125 -4.3056 1.00000
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128 -4.2530 1.00000
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139 -4.0800 1.00000
140 -4.0573 1.00000
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143 -4.0210 1.00000
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145 -3.9672 1.00000
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147 -3.8703 1.00000
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150 -3.8429 1.00000
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155 -3.7614 1.00000
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160 -3.6901 1.00000
161 -3.6539 1.00000
162 -3.6498 1.00000
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165 -3.6288 1.00000
166 -3.6174 1.00000
167 -3.5939 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67036
E6 (eV) : -19.9034
E8 (eV) : -17.7670
% 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 385541.57058384767.50059************ -206.36753 345.10581 159.68016
Hartree395678.81837395080.21835************ -78.53728 227.27647 188.15715
E(xc) -2991.58412 -2992.33221 -3010.96564 -0.51603 0.44166 -0.18230
Local ************************799166.50127 256.79741 -564.44983 -358.58754
n-local 311.69774 310.61998 248.91388 -0.50024 0.70823 -0.93443
augment 3336.19131 3337.42515 3449.11075 1.35448 -0.90851 0.65501
Kinetic 9857.80298 9864.68257 10170.25011 27.83775 -7.98046 11.99410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64042 -39.57585 -26.56865 -0.00035 -0.01906 -0.03435
-------------------------------------------------------------------------------------
Total -63.17858 -63.11423 8.21876 0.06822 0.17431 0.74780
in kB -32.73010 -32.69677 4.25778 0.03534 0.09030 0.38740
external pressure = -20.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.569E+01 -.466E+01 -.779E+03 -.566E+01 0.466E+01 0.779E+03 -.242E-01 -.217E-02 0.428E+00 -.133E-02 -.116E-02 0.315E-02
-.200E+01 0.135E+02 -.775E+03 0.205E+01 -.135E+02 0.775E+03 -.472E-01 -.291E-01 0.520E+00 0.524E-03 0.968E-03 0.310E-02
-.628E+00 -.772E-01 -.788E+03 0.644E+00 0.774E-01 0.788E+03 -.102E-01 0.701E-02 0.453E+00 -.268E-03 -.599E-03 0.305E-02
0.408E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.319E-02 -.236E-02 0.427E+00 0.775E-04 0.434E-03 0.316E-02
0.473E+01 -.456E+01 -.781E+03 -.468E+01 0.456E+01 0.781E+03 -.451E-01 0.914E-02 0.519E+00 -.486E-03 0.523E-03 0.345E-02
-.106E+02 -.698E+01 -.778E+03 0.106E+02 0.698E+01 0.778E+03 0.964E-02 -.344E-02 0.441E+00 -.281E-05 -.142E-02 0.269E-02
-.126E+02 0.830E+01 -.756E+03 0.126E+02 -.837E+01 0.756E+03 0.456E-02 0.638E-01 0.528E+00 0.910E-03 0.391E-03 0.279E-02
-.614E+01 -.118E+02 -.751E+03 0.612E+01 0.118E+02 0.750E+03 0.178E-01 -.954E-02 0.400E+00 0.142E-02 -.109E-02 0.333E-02
-.351E+01 0.362E+01 -.778E+03 0.354E+01 -.366E+01 0.777E+03 -.338E-01 0.307E-01 0.522E+00 -.791E-03 0.446E-03 0.260E-02
-.517E+01 -.804E+01 -.783E+03 0.517E+01 0.803E+01 0.783E+03 -.807E-02 0.225E-01 0.444E+00 0.402E-03 -.741E-03 0.312E-02
0.180E+01 0.130E+01 -.783E+03 -.184E+01 -.126E+01 0.782E+03 0.354E-01 -.347E-01 0.512E+00 -.487E-03 0.122E-02 0.297E-02
0.102E+01 -.128E+02 -.773E+03 -.108E+01 0.128E+02 0.773E+03 0.625E-01 -.132E-01 0.537E+00 0.350E-03 0.422E-03 0.348E-02
-.395E+01 0.400E+01 -.791E+03 0.394E+01 -.401E+01 0.791E+03 0.137E-01 0.971E-02 0.369E+00 -.117E-03 0.176E-02 0.283E-02
-.380E+02 0.204E+02 -.243E+04 0.385E+02 -.205E+02 0.243E+04 -.508E+00 0.643E-01 0.781E+00 0.838E-03 -.279E-03 0.562E-03
0.447E+01 0.775E+02 -.256E+04 -.428E+01 -.779E+02 0.256E+04 -.205E+00 0.358E+00 0.975E+00 0.502E-03 0.335E-03 0.100E-02
0.582E+02 0.192E+02 -.244E+04 -.583E+02 -.193E+02 0.244E+04 0.113E+00 0.111E+00 0.198E+01 -.410E-04 -.309E-03 0.921E-03
-.313E+02 0.521E+02 -.260E+04 0.313E+02 -.521E+02 0.260E+04 -.101E-02 0.203E-01 0.694E+00 0.122E-03 0.834E-03 0.601E-03
0.104E+02 -.812E+02 -.253E+04 -.102E+02 0.816E+02 0.253E+04 -.190E+00 -.411E+00 0.810E+00 0.463E-03 -.428E-03 0.130E-02
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.162E-01 0.129E-01 0.927E+00 -.159E-03 0.598E-03 0.131E-02
0.422E+02 -.472E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.143E+00 -.251E+00 0.733E+00 -.499E-03 -.343E-03 0.137E-02
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.695E-02 0.233E-01 0.943E+00 0.300E-05 0.314E-03 0.127E-02
0.319E+02 0.405E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.204E+00 0.377E+00 0.120E+01 -.308E-03 0.481E-03 0.101E-02
0.355E+02 0.671E+01 -.260E+04 -.359E+02 -.669E+01 0.260E+04 0.393E+00 -.184E-01 0.106E+01 -.725E-03 -.204E-03 0.591E-03
-.615E+01 0.164E+02 -.263E+04 0.614E+01 -.164E+02 0.263E+04 0.363E-02 -.509E-02 0.975E+00 -.317E-03 0.935E-03 0.610E-03
-.520E+02 0.990E+01 -.258E+04 0.520E+02 -.989E+01 0.258E+04 -.592E-01 -.797E-02 0.826E+00 -.632E-04 -.157E-03 0.508E-04
-.551E+01 0.261E+01 -.263E+04 0.550E+01 -.267E+01 0.263E+04 -.214E-02 0.680E-01 0.985E+00 0.120E-03 -.130E-03 0.120E-02
-.433E+02 -.552E+02 -.257E+04 0.433E+02 0.552E+02 0.257E+04 -.410E-02 0.261E-01 0.568E+00 0.333E-03 -.962E-03 0.672E-03
-.783E+00 -.311E+02 -.262E+04 0.811E+00 0.311E+02 0.262E+04 -.265E-01 0.284E-01 0.954E+00 0.365E-04 0.181E-03 0.125E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.372E-01 -.703E-03 0.979E+00 -.304E-03 -.853E-03 0.767E-03
-.446E+02 0.914E+02 -.269E+03 0.484E+02 -.987E+02 0.267E+03 -.368E+01 0.715E+01 0.175E+01 0.108E-04 -.133E-04 -.152E-03
-.453E+02 -.649E+02 -.245E+03 0.491E+02 0.708E+02 0.240E+03 -.359E+01 -.558E+01 0.464E+01 0.130E-04 -.307E-04 -.151E-03
-.357E+02 0.788E+00 -.314E+03 0.422E+02 -.394E+00 0.316E+03 -.684E+01 -.391E+00 -.191E+01 0.206E-05 -.171E-04 -.121E-03
0.558E+02 -.770E+02 -.326E+03 -.596E+02 0.841E+02 0.328E+03 0.381E+01 -.713E+01 -.168E+01 -.264E-04 -.172E-04 -.994E-04
0.818E+01 0.310E+02 -.167E+04 -.372E+02 -.244E+02 0.169E+04 0.284E+02 -.662E+01 -.263E+02 0.601E-04 -.110E-03 -.923E-03
0.139E+03 0.636E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.166E+02 0.372E+02 0.554E+01 -.160E-03 -.114E-03 -.659E-03
-.327E+03 0.363E+02 -.145E+04 0.377E+03 -.402E+02 0.144E+04 -.491E+02 0.437E+01 0.606E+01 0.625E-04 -.142E-03 -.635E-03
0.138E+03 -.237E+03 -.143E+04 -.160E+03 0.276E+03 0.145E+04 0.228E+02 -.387E+02 -.214E+02 -.112E-03 -.115E-04 -.457E-03
0.966E+02 0.154E+03 -.146E+04 -.102E+03 -.164E+03 0.146E+04 0.514E+01 0.848E+01 -.187E+01 -.656E-04 -.185E-03 -.586E-03
-----------------------------------------------------------------------------------------------
-.134E+02 0.111E+01 0.354E+02 -.114E-12 0.313E-12 -.107E-10 0.134E+02 -.111E+01 -.355E+02 -.224E-03 -.612E-03 0.123E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08661 6.40109 29.04903 -0.007132 0.006738 -0.191111
9.70086 8.80128 29.04898 -0.001553 -0.003368 -0.193374
8.31511 6.40110 29.04903 0.004622 0.006797 -0.189203
6.92912 8.80143 29.04842 -0.002100 0.003865 -0.221537
12.47244 4.00053 29.04923 -0.010328 -0.003235 -0.184371
11.08637 1.60011 29.04846 -0.021597 -0.006230 -0.222279
9.70085 4.00054 29.04848 -0.002299 -0.001694 -0.219482
2.77141 1.60020 29.04918 -0.009508 -0.000644 -0.187466
15.24428 8.80175 29.04856 -0.002708 0.022333 -0.215196
13.85837 6.40123 29.04916 -0.004999 0.015156 -0.185384
12.47261 8.80143 29.04854 0.000147 0.004784 -0.217112
5.54331 6.40120 29.04914 0.001190 0.013268 -0.184259
8.31532 1.60008 29.04848 0.016826 -0.006804 -0.220821
6.92933 4.00057 29.04913 0.009843 -0.000561 -0.185412
5.54342 1.60009 29.04918 0.007934 -0.005972 -0.185515
4.15737 4.00061 29.04887 -0.002916 0.002271 -0.203418
12.47246 7.20061 2.26602 -0.005944 -0.024794 0.163856
11.08697 4.80080 2.26589 0.014100 0.007616 0.157561
9.70089 7.20089 2.26681 0.002610 -0.009227 0.208351
2.77234 4.79992 2.26816 0.045445 -0.042477 0.279181
11.08639 9.60131 2.26594 -0.017038 -0.007091 0.159016
4.15703 2.40109 2.26784 -0.019945 0.044389 0.260489
8.31533 9.60145 2.26571 0.018812 -0.000234 0.147578
1.38718 2.40101 2.26708 0.082102 0.038762 0.218937
8.31511 4.80090 2.26565 0.007346 0.013574 0.147167
6.92937 7.20102 2.26577 0.014847 -0.003293 0.152997
5.54235 4.80011 2.26731 -0.051348 -0.032159 0.237657
4.15735 7.19976 2.26634 -0.001766 -0.072967 0.184983
9.70123 2.39981 2.26583 0.020997 -0.028330 0.153365
8.31525 0.00011 2.26582 0.016208 0.010698 0.154378
6.92803 2.40066 2.26627 -0.059697 0.020468 0.178971
11.08671 0.00019 2.26557 -0.001286 0.014167 0.141858
5.53350 3.19798 4.53604 -0.000258 0.004431 0.014016
4.15958 5.58853 4.54191 0.002034 -0.002853 0.022565
2.78460 3.20180 4.55061 0.001132 0.001465 0.017629
12.47309 5.59669 4.52394 0.003090 -0.003845 0.031168
6.93524 0.79630 4.51722 -0.000616 0.005755 0.031610
11.09113 7.99601 4.52145 0.005889 0.006301 0.023506
4.15871 0.79086 4.52146 0.000929 0.008748 0.033113
13.86366 7.99709 4.51626 0.001770 0.000388 0.031921
9.70241 5.59304 4.52485 0.000799 -0.008534 0.022550
8.32161 3.18905 4.51090 -0.003641 -0.001922 0.030405
6.93375 5.60013 4.51755 -0.004908 -0.007088 0.030119
11.09167 3.19297 4.51707 -0.001179 -0.002449 0.034408
8.31550 7.99583 4.52281 -0.007303 0.005574 0.024401
1.38560 0.79724 4.51650 -0.001371 0.004122 0.029217
5.54175 7.99997 4.51392 -0.003189 -0.000583 0.033396
9.70343 0.79447 4.52764 0.001907 0.004886 0.023420
6.95705 3.98594 6.78091 -0.009696 0.012455 0.032884
5.55624 1.56515 6.81364 -0.007453 0.015740 0.004178
4.15914 3.98153 6.88460 0.006251 -0.003632 -0.123694
8.32265 1.58479 6.83390 0.001110 0.004181 -0.007697
5.55881 6.40870 6.81152 -0.005164 -0.023647 0.012037
15.24809 8.79110 6.82699 0.003232 0.007465 -0.017520
13.85091 6.40488 6.82005 0.006832 -0.012011 -0.006314
12.47845 8.78769 6.82424 -0.003556 -0.000318 -0.018744
2.76589 1.56628 6.81645 0.008551 0.015496 0.001113
12.45429 3.99071 6.82040 0.015848 -0.001851 -0.006699
11.08892 1.58731 6.82670 -0.007240 -0.004043 -0.011677
9.70818 3.98793 6.82896 -0.007362 0.003081 -0.013379
9.70494 8.78232 6.82543 -0.004570 0.000922 -0.016923
8.32307 6.39086 6.83757 -0.006912 -0.007785 0.005139
6.93262 8.78812 6.82350 0.001444 -0.002233 -0.019476
11.08663 6.39073 6.82795 -0.001809 -0.000802 -0.017307
7.22486 3.38718 9.60462 0.135517 -0.159848 -0.038161
7.22095 4.89351 9.24825 0.230531 0.333218 -0.473306
5.18304 4.14188 9.38924 -0.288086 0.003456 -0.126606
3.78862 4.91123 9.32070 -0.016263 -0.014387 0.035271
6.77532 4.23159 9.82025 -0.590308 -0.100988 -1.667238
4.21563 4.05432 9.11780 -0.026147 0.007678 0.096688
8.48031 4.46719 11.73626 0.722244 0.534128 0.130857
6.44074 5.71157 12.50235 0.076455 0.935595 -0.267218
7.05009 4.54194 11.91994 -0.269404 -1.532074 2.339941
-----------------------------------------------------------------------------------
total drift: 0.000028 0.000279 0.003343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9878169357 eV
energy without entropy= -454.9902115745 energy(sigma->0) = -454.98861515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 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 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.216 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 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.798
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 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.198 7.842
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 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 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 0.272 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 7.836
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 7.838
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 0.217 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 1.149 0.616 0.352 2.117
66 1.149 0.635 0.351 2.136
67 1.132 0.708 0.331 2.171
68 1.166 0.621 0.348 2.136
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.624 0.000 0.780
73 0.525 0.694 0.119 1.338
--------------------------------------------------
tot 29.45 21.53 462.36 513.34
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5148.379
User time (sec): 4669.874
System time (sec): 478.505
Elapsed time (sec): 5150.529
Maximum memory used (kb): 215972.
Average memory used (kb): N/A
Minor page faults: 211508
Major page faults: 0
Voluntary context switches: 3334