iterations/neb3_max1_image02_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 07:13:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 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- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 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 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 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 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 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 14 2.77 15 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.78
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.77 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 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 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 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 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.283 0.596 0.431-
73 0.399 0.472 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666660620 0.666694130 0.999826090
0.416682010 0.916671820 0.999824800
0.416683680 0.666692750 0.999828880
0.166674840 0.916685940 0.999803420
0.916659060 0.416667660 0.999825830
0.916638320 0.166654420 0.999798810
0.666677040 0.416676380 0.999803900
0.166661950 0.166670690 0.999824800
0.916646030 0.916741140 0.999806370
0.916649050 0.666724970 0.999826640
0.666676660 0.916689540 0.999804620
0.166666980 0.666716140 0.999830360
0.666734910 0.166656750 0.999801310
0.416710910 0.416674930 0.999829190
0.416715580 0.166659800 0.999826780
0.166675710 0.416684520 0.999809390
0.750028170 0.749941610 0.078054560
0.750029640 0.500034850 0.078049010
0.500028550 0.749984230 0.078093530
0.000181890 0.499889030 0.078154470
0.499979290 0.999990780 0.078049880
0.249898090 0.250138770 0.078137580
0.250055980 0.000007340 0.078040760
0.000150030 0.250115320 0.078101720
0.500006350 0.500051390 0.078041870
0.250053990 0.749997230 0.078045960
0.249928510 0.499917700 0.078121640
0.000108390 0.749805120 0.078075290
0.750099490 0.249924530 0.078046060
0.750037460 0.000040170 0.078048000
0.499840390 0.250066900 0.078069610
0.999980750 0.000047290 0.078038310
0.332596610 0.333091660 0.156111770
0.084195060 0.582037110 0.156317920
0.084455200 0.333481990 0.156599270
0.833621490 0.582904340 0.155699230
0.584094320 0.082950270 0.155474600
0.584017270 0.832802330 0.155617520
0.333942210 0.082395910 0.155613530
0.834038990 0.832902630 0.155444810
0.583896440 0.582527150 0.155736120
0.584531460 0.332155210 0.155263840
0.333800790 0.583247110 0.155491190
0.834184280 0.332560320 0.155467160
0.333670260 0.832781030 0.155666630
0.083483380 0.083047860 0.155447420
0.083279380 0.833199130 0.155368840
0.833870220 0.082758710 0.155834360
0.419959110 0.415164990 0.233441630
0.419681570 0.163022950 0.234513410
0.167876590 0.414664280 0.236902420
0.668186000 0.165064310 0.235211170
0.167702630 0.667443710 0.234455640
0.917565260 0.915600610 0.234974040
0.915822810 0.667054800 0.234737240
0.667931520 0.915238980 0.234876550
0.167947300 0.163143270 0.234602130
0.915570180 0.415639320 0.234740280
0.917556880 0.165321740 0.234960540
0.668005040 0.415351010 0.235039440
0.418047060 0.914685150 0.234917640
0.417941720 0.665611360 0.235342150
0.167692250 0.915287390 0.234853580
0.667215670 0.665601390 0.235005100
0.475170050 0.352354020 0.330770160
0.396236020 0.509969600 0.318160260
0.251563540 0.431209580 0.323210180
0.086016100 0.510924330 0.320851660
0.390029630 0.440490080 0.337443240
0.169223010 0.421926900 0.313848820
0.531895260 0.465896910 0.403914230
0.283244080 0.595630890 0.430506960
0.399187280 0.472265240 0.411109240
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66666062 0.66669413 0.99982609
0.41668201 0.91667182 0.99982480
0.41668368 0.66669275 0.99982888
0.16667484 0.91668594 0.99980342
0.91665906 0.41666766 0.99982583
0.91663832 0.16665442 0.99979881
0.66667704 0.41667638 0.99980390
0.16666195 0.16667069 0.99982480
0.91664603 0.91674114 0.99980637
0.91664905 0.66672497 0.99982664
0.66667666 0.91668954 0.99980462
0.16666698 0.66671614 0.99983036
0.66673491 0.16665675 0.99980131
0.41671091 0.41667493 0.99982919
0.41671558 0.16665980 0.99982678
0.16667571 0.41668452 0.99980939
0.75002817 0.74994161 0.07805456
0.75002964 0.50003485 0.07804901
0.50002855 0.74998423 0.07809353
0.00018189 0.49988903 0.07815447
0.49997929 0.99999078 0.07804988
0.24989809 0.25013877 0.07813758
0.25005598 0.00000734 0.07804076
0.00015003 0.25011532 0.07810172
0.50000635 0.50005139 0.07804187
0.25005399 0.74999723 0.07804596
0.24992851 0.49991770 0.07812164
0.00010839 0.74980512 0.07807529
0.75009949 0.24992453 0.07804606
0.75003746 0.00004017 0.07804800
0.49984039 0.25006690 0.07806961
0.99998075 0.00004729 0.07803831
0.33259661 0.33309166 0.15611177
0.08419506 0.58203711 0.15631792
0.08445520 0.33348199 0.15659927
0.83362149 0.58290434 0.15569923
0.58409432 0.08295027 0.15547460
0.58401727 0.83280233 0.15561752
0.33394221 0.08239591 0.15561353
0.83403899 0.83290263 0.15544481
0.58389644 0.58252715 0.15573612
0.58453146 0.33215521 0.15526384
0.33380079 0.58324711 0.15549119
0.83418428 0.33256032 0.15546716
0.33367026 0.83278103 0.15566663
0.08348338 0.08304786 0.15544742
0.08327938 0.83319913 0.15536884
0.83387022 0.08275871 0.15583436
0.41995911 0.41516499 0.23344163
0.41968157 0.16302295 0.23451341
0.16787659 0.41466428 0.23690242
0.66818600 0.16506431 0.23521117
0.16770263 0.66744371 0.23445564
0.91756526 0.91560061 0.23497404
0.91582281 0.66705480 0.23473724
0.66793152 0.91523898 0.23487655
0.16794730 0.16314327 0.23460213
0.91557018 0.41563932 0.23474028
0.91755688 0.16532174 0.23496054
0.66800504 0.41535101 0.23503944
0.41804706 0.91468515 0.23491764
0.41794172 0.66561136 0.23534215
0.16769225 0.91528739 0.23485358
0.66721567 0.66560139 0.23500510
0.47517005 0.35235402 0.33077016
0.39623602 0.50996960 0.31816026
0.25156354 0.43120958 0.32321018
0.08601610 0.51092433 0.32085166
0.39002963 0.44049008 0.33744324
0.16922301 0.42192690 0.31384882
0.53189526 0.46589691 0.40391423
0.28324408 0.59563089 0.43050696
0.39918728 0.47226524 0.41110924
position of ions in cartesian coordinates (Angst):
11.08698520 6.40128839 29.04735751
9.70123618 8.80145844 29.04732003
8.31550822 6.40127514 29.04743856
6.92950996 8.80159402 29.04669889
12.47268367 4.00064998 29.04734995
11.08651783 1.60013859 29.04656496
9.70120635 4.00073370 29.04671283
2.77169501 1.60029481 29.04732003
15.24467154 8.80212402 29.04678459
13.85875289 6.40158450 29.04737348
12.47300009 8.80162858 29.04673375
5.54372773 6.40149972 29.04748156
8.31587663 1.60016096 29.04663759
6.92984883 4.00071978 29.04744757
5.54395423 1.60019024 29.04737755
4.15778673 4.00081186 29.04687233
12.47275114 7.20059215 2.26767308
11.08742180 4.80110314 2.26751184
9.70126661 7.20100137 2.26880525
2.77312644 4.79970304 2.27057571
11.08661928 9.60144852 2.26753711
4.15722690 2.40171667 2.27008501
2.77238633 0.00007048 2.26727216
1.38816514 2.40149151 2.26904319
8.31553028 4.80126195 2.26730441
6.92989573 7.20112619 2.26742323
5.54220117 4.79997832 2.26962192
4.15770890 7.19928164 2.26827534
9.70172217 2.39965963 2.26742613
8.31581300 0.00038569 2.26748250
6.92791378 2.40102661 2.26811032
11.08694873 0.00045406 2.26720098
5.53394232 3.19819191 4.53542315
4.15995583 5.58845088 4.54141230
2.78498709 3.20193968 4.54958620
12.47357916 5.59677762 4.52343787
6.93562599 0.79645009 4.51691183
11.09153915 7.99618243 4.52106400
4.15914150 0.79112738 4.52094808
13.86406096 7.99714546 4.51604635
9.70281157 5.59315601 4.52450961
8.32192764 3.18920056 4.51078874
6.93401717 5.60006874 4.51739380
11.09204920 3.19309023 4.51669568
8.31584881 7.99597791 4.52249076
1.38594355 0.79738710 4.51612218
5.54210788 7.99999232 4.51383924
9.70380451 0.79461082 4.52736372
6.95749102 3.98622203 6.78204195
5.55667717 1.56527089 6.81317974
4.15990167 3.98141445 6.88258624
8.32313711 1.58487109 6.83345135
5.55924312 6.40848551 6.81150138
15.24854048 8.79117318 6.82656215
13.85142084 6.40475138 6.81968254
12.47887149 8.78770098 6.82372983
2.76639148 1.56642615 6.81575727
12.45491082 3.99077633 6.81977086
11.08931417 1.58734281 6.82616994
9.70858263 3.98800811 6.82846218
9.70535734 8.78238336 6.82492360
8.32346135 6.39089213 6.83725663
6.93303709 8.78816579 6.82306250
11.08708144 6.39079641 6.82746452
7.22141972 3.38314018 9.60967031
7.22002011 4.89649201 9.24332232
5.17944856 4.14027476 9.39003467
3.78593538 4.90565888 9.32151398
6.76605424 4.22938182 9.80353936
4.21508926 4.05114676 9.11806460
8.47974578 4.47332644 11.73468182
6.44214885 5.71897206 12.50726471
7.04372820 4.53447220 11.94371420
--------------------------------------------------------------------------------------------------------
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) : 0.4221602E+04 (-0.2538615E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.898310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003514 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866581
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400383.76294216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29879204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00087972
eigenvalues EBANDS = 2458.09877263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.60233247 eV
energy without entropy = 4221.60145276 energy(sigma->0) = 4221.60203923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326239E+04 (-0.3929091E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.898310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003514 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866581
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400383.76294216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29879204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00235245
eigenvalues EBANDS = -1868.13729911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.63697144 eV
energy without entropy = -104.63461899 energy(sigma->0) = -104.63618729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3216968E+03 (-0.3012201E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.898310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003514 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866581
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400383.76294216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29879204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01010537
eigenvalues EBANDS = -2189.84657997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33379448 eV
energy without entropy = -426.34389984 energy(sigma->0) = -426.33716293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8516083E+01 (-0.8359364E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.898310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003514 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866581
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400383.76294216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29879204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01556167
eigenvalues EBANDS = -2198.36811899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84987719 eV
energy without entropy = -434.86543886 energy(sigma->0) = -434.85506441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2854266E+00 (-0.2847366E+00)
number of electron 674.0000014 magnetization 69.8839627
augmentation part 188.3767929 magnetization 53.6087544
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.898310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10104E+02 rms(broyden)= 0.10104E+02
rms(prec ) = 0.10177E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866581
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400383.76294216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29879204
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01567670
eigenvalues EBANDS = -2198.65366062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.13530379 eV
energy without entropy = -435.15098050 energy(sigma->0) = -435.14052936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4608028E+02 (-0.1070592E+02)
number of electron 674.0000015 magnetization 67.0895633
augmentation part 199.5126703 magnetization 51.3994399
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.899075 electrons x Angstroem
Tr[quadrupol] -14389.687757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023648 eV
added-field ion interaction 16.288898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73328E+01 rms(broyden)= 0.73323E+01
rms(prec ) = 0.78864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.91742908
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399533.25161742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.56689346
PAW double counting = 52188.09192906 -50480.30154283
entropy T*S EENTRO = 0.01077718
eigenvalues EBANDS = -2934.55513140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05502213 eV
energy without entropy = -389.06579932 energy(sigma->0) = -389.05861453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.4500962E+03 (-0.4842055E+02)
number of electron 674.0000013 magnetization 65.5400639
augmentation part 180.7897555 magnetization 44.7423149
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.850859 electrons x Angstroem
Tr[quadrupol] -14395.570543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.373089 eV
added-field ion interaction -389.845815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15362E+02 rms(broyden)= 0.15362E+02
rms(prec ) = 0.20720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.0555 0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 962.43327601
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400393.41324009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74011490
PAW double counting = 56092.85232493 -54417.74922089
entropy T*S EENTRO = 0.00183006
eigenvalues EBANDS = -2077.48259731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.15127165 eV
energy without entropy = -839.15310171 energy(sigma->0) = -839.15188167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.3408975E+03 (-0.1204283E+02)
number of electron 674.0000015 magnetization 62.6936564
augmentation part 195.5747401 magnetization 50.3835706
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.250420 electrons x Angstroem
Tr[quadrupol] -14405.798156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148162 eV
added-field ion interaction 107.916072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92191E+01 rms(broyden)= 0.92187E+01
rms(prec ) = 0.10357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
1.3975 0.3311 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.42009023
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400113.15552741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.41539982
PAW double counting = 58091.10290503 -56441.03695104
entropy T*S EENTRO = -0.01085412
eigenvalues EBANDS = -2490.45505746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.25375421 eV
energy without entropy = -498.24290009 energy(sigma->0) = -498.25013617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.8169196E+02 (-0.6789568E+01)
number of electron 674.0000015 magnetization 60.1527580
augmentation part 200.4336807 magnetization 48.8674080
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.329237 electrons x Angstroem
Tr[quadrupol] -14382.541241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction -10.876545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57472E+01 rms(broyden)= 0.57470E+01
rms(prec ) = 0.76225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.6823 0.6612 0.3728 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77246372
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399479.67580091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12901660
PAW double counting = 60881.72473176 -59261.85589226
entropy T*S EENTRO = -0.01907155
eigenvalues EBANDS = -2898.10347881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56179073 eV
energy without entropy = -416.54271918 energy(sigma->0) = -416.55543354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) : 0.1815706E+02 (-0.4359062E+01)
number of electron 674.0000015 magnetization 58.3800073
augmentation part 199.5017633 magnetization 43.7119682
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.791099 electrons x Angstroem
Tr[quadrupol] -14414.446657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.227908 eV
added-field ion interaction -67.222709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46735E+01 rms(broyden)= 0.46731E+01
rms(prec ) = 0.66955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
1.8325 0.5719 0.5719 0.3401 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.20156299
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400206.17640725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96066521
PAW double counting = 61356.85427853 -59729.40724453
entropy T*S EENTRO = -0.01214341
eigenvalues EBANDS = -2105.29168753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.40473526 eV
energy without entropy = -398.39259185 energy(sigma->0) = -398.40068746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.1530353E+02 (-0.2330156E+01)
number of electron 674.0000016 magnetization 56.8545933
augmentation part 199.3879848 magnetization 39.9584315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.371984 electrons x Angstroem
Tr[quadrupol] -14426.021815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055069 eV
added-field ion interaction -53.511271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41931E+01 rms(broyden)= 0.41928E+01
rms(prec ) = 0.51261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.0899 0.6429 0.4293 0.4293 0.1255 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.08584013
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400444.50960794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.46348074
PAW double counting = 61933.13836555 -60307.67883375
entropy T*S EENTRO = -0.01607728
eigenvalues EBANDS = -1866.05061287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10120470 eV
energy without entropy = -383.08512742 energy(sigma->0) = -383.09584560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.1076597E+02 (-0.7309944E+00)
number of electron 674.0000015 magnetization 55.7725808
augmentation part 200.4654173 magnetization 39.2306991
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.575910 electrons x Angstroem
Tr[quadrupol] -14417.315403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009703 eV
added-field ion interaction -27.617032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25491E+01 rms(broyden)= 0.25483E+01
rms(prec ) = 0.31540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.0779 0.5377 0.5377 0.4573 0.4573 0.1251 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.02544453
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400240.17016802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38944609
PAW double counting = 62648.97018177 -61032.03854319
entropy T*S EENTRO = 0.00181618
eigenvalues EBANDS = -2074.97965349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.33523540 eV
energy without entropy = -372.33705158 energy(sigma->0) = -372.33584079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.1390662E+01 (-0.3868890E+00)
number of electron 674.0000015 magnetization 55.0485495
augmentation part 200.8136334 magnetization 39.1702281
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.058664 electrons x Angstroem
Tr[quadrupol] -14410.635722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.288066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20758E+01 rms(broyden)= 0.20757E+01
rms(prec ) = 0.25299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
2.0774 0.5699 0.5699 0.4695 0.4695 0.1252 0.3332 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36401316
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -400077.07114606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19390383
PAW double counting = 62562.50159127 -60945.82680669
entropy T*S EENTRO = -0.00204107
eigenvalues EBANDS = -2262.35165300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.72589783 eV
energy without entropy = -373.72385676 energy(sigma->0) = -373.72521747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.1858103E+00 (-0.1414060E+00)
number of electron 674.0000015 magnetization 53.4520650
augmentation part 200.8761656 magnetization 37.5090326
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113036 electrons x Angstroem
Tr[quadrupol] -14406.421895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 3.734202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13305E+01 rms(broyden)= 0.13304E+01
rms(prec ) = 0.14749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.1034 0.8390 0.8390 0.4538 0.4538 0.4945 0.1252 0.2613 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38600806
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399992.94595875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57629395
PAW double counting = 62532.95976152 -60916.17260197
entropy T*S EENTRO = -0.01243561
eigenvalues EBANDS = -2350.79739550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.54008757 eV
energy without entropy = -373.52765197 energy(sigma->0) = -373.53594237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.5246806E+01 (-0.1581237E+00)
number of electron 674.0000015 magnetization 51.2123929
augmentation part 201.0831462 magnetization 35.3651569
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.414720 electrons x Angstroem
Tr[quadrupol] -14399.666129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005032 eV
added-field ion interaction 23.599489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12980E+01 rms(broyden)= 0.12979E+01
rms(prec ) = 0.14664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
2.0769 1.0380 1.0380 0.5235 0.5235 0.3610 0.3610 0.1252 0.2457 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24663717
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399854.54824321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.70131618
PAW double counting = 62570.69365262 -60954.31175398
entropy T*S EENTRO = -0.00697395
eigenvalues EBANDS = -2510.02776954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.78689397 eV
energy without entropy = -378.77992002 energy(sigma->0) = -378.78456932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.5494247E+01 (-0.1599555E+00)
number of electron 674.0000015 magnetization 48.4780190
augmentation part 201.0093498 magnetization 33.2418864
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.728758 electrons x Angstroem
Tr[quadrupol] -14396.518799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015537 eV
added-field ion interaction 52.341488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13647E+01 rms(broyden)= 0.13647E+01
rms(prec ) = 0.16610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
1.7917 1.2642 1.2642 0.6451 0.6451 0.4177 0.4177 0.1252 0.2836 0.2836
0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.97813066
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399784.68812827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68434221
PAW double counting = 62554.43428102 -60936.56024054
entropy T*S EENTRO = -0.01835032
eigenvalues EBANDS = -2612.57741671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.28114121 eV
energy without entropy = -384.26279089 energy(sigma->0) = -384.27502444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.4935720E+01 (-0.2202426E+00)
number of electron 674.0000015 magnetization 47.0865743
augmentation part 200.7393599 magnetization 32.3830101
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.961043 electrons x Angstroem
Tr[quadrupol] -14396.199748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027021 eV
added-field ion interaction 71.892262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10554E+01 rms(broyden)= 0.10551E+01
rms(prec ) = 0.11499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
1.8753 1.8753 0.6573 0.6573 0.7054 0.7054 0.3617 0.3617 0.1252 0.2666
0.2241 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.51742103
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399782.94649956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.71190248
PAW double counting = 62485.78124670 -60865.12215964
entropy T*S EENTRO = -0.00165359
eigenvalues EBANDS = -2638.62335972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.21686157 eV
energy without entropy = -389.21520798 energy(sigma->0) = -389.21631037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) :-0.9040628E+00 (-0.4105446E-01)
number of electron 674.0000015 magnetization 46.6277055
augmentation part 200.7274692 magnetization 31.9836077
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.058033 electrons x Angstroem
Tr[quadrupol] -14395.367439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032750 eV
added-field ion interaction 53.893447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87205E+00 rms(broyden)= 0.87172E+00
rms(prec ) = 0.91430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
1.9060 1.9060 0.6523 0.6523 0.6900 0.6900 0.3276 0.3276 0.1252 0.2781
0.1946 0.2354 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.51287683
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399793.37040994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.01156083
PAW double counting = 62475.05365021 -60853.92886431
entropy T*S EENTRO = -0.00894304
eigenvalues EBANDS = -2610.85703569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12092437 eV
energy without entropy = -390.11198134 energy(sigma->0) = -390.11794336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) :-0.7012270E+00 (-0.1135640E-01)
number of electron 674.0000015 magnetization 43.6697217
augmentation part 200.4908333 magnetization 29.3649003
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.010035 electrons x Angstroem
Tr[quadrupol] -14396.132714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029846 eV
added-field ion interaction 66.516413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65446E+00 rms(broyden)= 0.65381E+00
rms(prec ) = 0.68031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
2.0062 2.0062 0.6807 0.6807 0.7042 0.7042 0.4617 0.4617 0.4191 0.1252
0.2539 0.2539 0.1959 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.13874730
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399799.00226040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.18733084
PAW double counting = 62475.87290381 -60855.00615355
entropy T*S EENTRO = -0.00937861
eigenvalues EBANDS = -2617.46958147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.82215135 eV
energy without entropy = -390.81277274 energy(sigma->0) = -390.81902514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12120
total energy-change (2. order) :-0.4360710E+01 (-0.7486633E-01)
number of electron 674.0000015 magnetization 39.1810239
augmentation part 200.5311807 magnetization 25.8698266
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.092444 electrons x Angstroem
Tr[quadrupol] -14394.711723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034915 eV
added-field ion interaction 71.943502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63294E+00 rms(broyden)= 0.63292E+00
rms(prec ) = 0.69090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.2103 2.2103 0.9399 0.9399 0.7501 0.6402 0.6402 0.4398 0.3794 0.3794
0.1252 0.2608 0.2608 0.2260 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.56076742
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399772.33492193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.80538942
PAW double counting = 62493.80414438 -60873.38564475
entropy T*S EENTRO = -0.01402571
eigenvalues EBANDS = -2650.08481089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.18286132 eV
energy without entropy = -395.16883561 energy(sigma->0) = -395.17818609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13134
total energy-change (2. order) :-0.4479587E+01 (-0.1599854E+00)
number of electron 674.0000015 magnetization 35.5956962
augmentation part 200.4496992 magnetization 23.9758600
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.112726 electrons x Angstroem
Tr[quadrupol] -14394.185035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036223 eV
added-field ion interaction 66.639270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57163E+00 rms(broyden)= 0.57157E+00
rms(prec ) = 0.60327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.4346 2.4346 1.1214 1.1214 0.6365 0.6365 0.5975 0.5975 0.3782 0.3782
0.3678 0.1252 0.2513 0.2513 0.1926 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.25522638
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399770.27157930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61558742
PAW double counting = 62398.05127833 -60777.03957898
entropy T*S EENTRO = -0.01526383
eigenvalues EBANDS = -2648.72435873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.66244797 eV
energy without entropy = -399.64718414 energy(sigma->0) = -399.65736003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12594
total energy-change (2. order) :-0.3498930E+01 (-0.9587957E-01)
number of electron 674.0000015 magnetization 31.8122841
augmentation part 200.3297714 magnetization 21.3823184
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.072140 electrons x Angstroem
Tr[quadrupol] -14393.884480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033629 eV
added-field ion interaction 54.612021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54133E+00 rms(broyden)= 0.54131E+00
rms(prec ) = 0.57778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
3.3332 2.2763 1.2492 1.2492 0.6439 0.6439 0.6635 0.6635 0.3920 0.3920
0.4106 0.1252 0.2452 0.2452 0.1926 0.2393 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.23057191
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399776.40066134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.05704377
PAW double counting = 62327.33132408 -60705.75558851
entropy T*S EENTRO = -0.01231381
eigenvalues EBANDS = -2632.07799517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.16137834 eV
energy without entropy = -403.14906453 energy(sigma->0) = -403.15727373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12618
total energy-change (2. order) :-0.3079974E+01 (-0.9779937E-01)
number of electron 674.0000015 magnetization 26.9045640
augmentation part 200.1609427 magnetization 17.8799644
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.967471 electrons x Angstroem
Tr[quadrupol] -14394.164640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027383 eV
added-field ion interaction 46.393875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58985E+00 rms(broyden)= 0.58984E+00
rms(prec ) = 0.67272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
4.5267 2.3019 1.3685 1.3685 0.6689 0.6689 0.6809 0.6809 0.5427 0.3874
0.3874 0.1252 0.3332 0.2616 0.2616 0.2292 0.1923 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.01867109
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399788.64083081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.94851325
PAW double counting = 62259.58421374 -60637.49172302
entropy T*S EENTRO = -0.02058167
eigenvalues EBANDS = -2613.10585584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.24135252 eV
energy without entropy = -406.22077085 energy(sigma->0) = -406.23449197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13118
total energy-change (2. order) :-0.3226321E+01 (-0.1361247E+00)
number of electron 674.0000015 magnetization 24.8638408
augmentation part 200.0118836 magnetization 18.0626203
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.779351 electrons x Angstroem
Tr[quadrupol] -14396.900315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017769 eV
added-field ion interaction 65.276370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73202E+00 rms(broyden)= 0.73201E+00
rms(prec ) = 0.89284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
4.5775 2.3226 1.3809 1.3809 0.6732 0.6732 0.6783 0.6783 0.5474 0.3870
0.3870 0.1252 0.3326 0.2624 0.2624 0.2293 0.1923 0.1902 0.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.91078064
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399817.57270866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69595968
PAW double counting = 62163.40740979 -60540.94476095
entropy T*S EENTRO = -0.02604635
eigenvalues EBANDS = -2604.40454851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46767362 eV
energy without entropy = -409.44162728 energy(sigma->0) = -409.45899151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.5650548E+00 (-0.2314024E-01)
number of electron 674.0000015 magnetization 25.0511241
augmentation part 199.9509647 magnetization 19.1805882
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.688177 electrons x Angstroem
Tr[quadrupol] -14398.661126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013855 eV
added-field ion interaction 69.959532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67293E+00 rms(broyden)= 0.67293E+00
rms(prec ) = 0.81214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
4.5688 2.2986 1.3575 1.3575 0.4971 0.6712 0.6712 0.6867 0.6867 0.5810
0.3848 0.3848 0.3414 0.1252 0.2632 0.2632 0.2319 0.2203 0.1926 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.59785644
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399839.75524982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32189092
PAW double counting = 62109.98655847 -60487.27546355
entropy T*S EENTRO = -0.02061711
eigenvalues EBANDS = -2587.35394453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03272845 eV
energy without entropy = -410.01211133 energy(sigma->0) = -410.02585608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) : 0.7904010E-01 (-0.1149316E-02)
number of electron 674.0000015 magnetization 25.2647266
augmentation part 199.9543628 magnetization 19.3044214
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.718110 electrons x Angstroem
Tr[quadrupol] -14398.831184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015087 eV
added-field ion interaction 79.430221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66223E+00 rms(broyden)= 0.66223E+00
rms(prec ) = 0.79495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
4.5532 2.3065 1.3490 1.3490 0.8797 0.6730 0.6730 0.6933 0.6933 0.5989
0.3843 0.3843 0.3425 0.1252 0.2651 0.2651 0.2293 0.1916 0.1916 0.2026
0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.06731426
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399837.85185223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37070816
PAW double counting = 62113.84562633 -60491.14798333
entropy T*S EENTRO = -0.02155081
eigenvalues EBANDS = -2598.68219145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95368835 eV
energy without entropy = -409.93213754 energy(sigma->0) = -409.94650474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) : 0.5245518E-01 (-0.3220835E-03)
number of electron 674.0000015 magnetization 25.0476133
augmentation part 199.9583782 magnetization 18.9878715
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.739357 electrons x Angstroem
Tr[quadrupol] -14398.958469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015993 eV
added-field ion interaction 86.192258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66691E+00 rms(broyden)= 0.66691E+00
rms(prec ) = 0.80198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
4.5590 2.2998 1.3483 1.3483 0.6642 0.6713 0.6713 0.6943 0.6943 0.5996
0.3845 0.3845 0.3452 0.1252 0.2648 0.2648 0.2293 0.2132 0.2132 0.1921
0.1908 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.82844488
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399835.18337793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41275493
PAW double counting = 62114.95042107 -60492.24919697
entropy T*S EENTRO = -0.02191455
eigenvalues EBANDS = -2608.10460531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90123316 eV
energy without entropy = -409.87931861 energy(sigma->0) = -409.89392831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.2691136E-01 (-0.1739105E-03)
number of electron 674.0000015 magnetization 25.7176870
augmentation part 199.9533911 magnetization 19.7604292
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.742596 electrons x Angstroem
Tr[quadrupol] -14399.272099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016133 eV
added-field ion interaction 88.785557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64340E+00 rms(broyden)= 0.64340E+00
rms(prec ) = 0.76396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
4.5670 2.3192 1.4601 1.3558 1.3558 0.6808 0.6808 0.6792 0.6792 0.5984
0.3562 0.3562 0.3843 0.3843 0.3403 0.1252 0.2636 0.2636 0.2318 0.2160
0.2006 0.1930 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.42160427
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399837.75709582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36465320
PAW double counting = 62117.46527912 -60494.78258970
entropy T*S EENTRO = -0.02215515
eigenvalues EBANDS = -2608.08408118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92814452 eV
energy without entropy = -409.90598937 energy(sigma->0) = -409.92075947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) : 0.2271528E-01 (-0.5866919E-03)
number of electron 674.0000015 magnetization 27.7800634
augmentation part 199.9571518 magnetization 21.4806390
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.761401 electrons x Angstroem
Tr[quadrupol] -14398.996672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016960 eV
added-field ion interaction 91.033893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65378E+00 rms(broyden)= 0.65378E+00
rms(prec ) = 0.78298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
4.6062 3.9810 2.2998 1.3743 1.3743 0.8274 0.8274 0.6448 0.6448 0.6895
0.6895 0.6073 0.3871 0.3871 0.3992 0.1252 0.3066 0.2584 0.2584 0.2660
0.2279 0.1925 0.1871 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.66911201
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399833.66112002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40465906
PAW double counting = 62114.98927987 -60492.25642711
entropy T*S EENTRO = -0.02325050
eigenvalues EBANDS = -2614.49392329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90542924 eV
energy without entropy = -409.88217874 energy(sigma->0) = -409.89767908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14844
total energy-change (2. order) : 0.3272266E+00 (-0.4511170E-02)
number of electron 674.0000015 magnetization 32.8716018
augmentation part 199.9558812 magnetization 25.4596841
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.820264 electrons x Angstroem
Tr[quadrupol] -14398.537383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019684 eV
added-field ion interaction 98.071558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61554E+00 rms(broyden)= 0.61554E+00
rms(prec ) = 0.73555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
7.8183 4.9765 2.1994 1.3818 1.3818 0.9877 0.9877 0.7842 0.7842 0.6443
0.6443 0.5895 0.4544 0.3879 0.3879 0.1252 0.3236 0.3236 0.2598 0.2598
0.2516 0.2276 0.1925 0.1870 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.70405414
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399827.44854870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74974431
PAW double counting = 62130.18575780 -60507.45885248
entropy T*S EENTRO = -0.02483638
eigenvalues EBANDS = -2627.75176202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57820260 eV
energy without entropy = -409.55336622 energy(sigma->0) = -409.56992381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17243
total energy-change (2. order) : 0.9284085E-01 (-0.1906428E-01)
number of electron 674.0000015 magnetization 33.1060877
augmentation part 199.9397806 magnetization 23.4538931
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.895797 electrons x Angstroem
Tr[quadrupol] -14397.650037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023476 eV
added-field ion interaction 107.102396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64487E+00 rms(broyden)= 0.64486E+00
rms(prec ) = 0.75369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
7.7249 4.9833 2.1994 1.3824 1.3824 0.9847 0.9847 0.7827 0.7827 0.6442
0.6442 0.5908 0.4557 0.3879 0.3879 0.1252 0.3231 0.3231 0.2598 0.2598
0.2515 0.2276 0.1925 0.1870 0.1770 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.73109933
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399821.33926432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23335162
PAW double counting = 62180.97239419 -60558.46955839
entropy T*S EENTRO = -0.00963890
eigenvalues EBANDS = -2643.06998601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48536175 eV
energy without entropy = -409.47572286 energy(sigma->0) = -409.48214879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.6737223E-01 (-0.1562599E-03)
number of electron 674.0000015 magnetization 23.2076894
augmentation part 199.9389411 magnetization 13.4855959
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.899461 electrons x Angstroem
Tr[quadrupol] -14397.588615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023669 eV
added-field ion interaction 107.540480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64786E+00 rms(broyden)= 0.64786E+00
rms(prec ) = 0.75680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
6.2853 2.5550 2.5550 2.1932 1.4578 1.4578 0.9015 0.9015 0.6401 0.6401
0.7051 0.7051 0.7043 0.5050 0.3878 0.3878 0.3670 0.1252 0.3107 0.2595
0.2595 0.2561 0.2276 0.1925 0.2024 0.1870 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.16899153
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399820.62955301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18288109
PAW double counting = 62183.04150403 -60560.53169949
entropy T*S EENTRO = -0.00945624
eigenvalues EBANDS = -2644.24164263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55273399 eV
energy without entropy = -409.54327775 energy(sigma->0) = -409.54958191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17910
total energy-change (2. order) :-0.2045300E+01 (-0.8115865E-01)
number of electron 674.0000015 magnetization 15.8306057
augmentation part 199.8501374 magnetization 10.5961786
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.659296 electrons x Angstroem
Tr[quadrupol] -14400.432620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012717 eV
added-field ion interaction 76.859040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66939E+00 rms(broyden)= 0.66937E+00
rms(prec ) = 0.72907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
6.8196 3.4497 3.4497 2.2655 1.4638 1.4638 0.9104 0.9104 0.7538 0.7538
0.6411 0.6411 0.5242 0.5242 0.4539 0.3882 0.3882 0.1252 0.3200 0.2585
0.2585 0.2731 0.2454 0.2276 0.1925 0.1871 0.1755 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.49850310
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399873.31637257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08852421
PAW double counting = 62077.13791966 -60454.36684462
entropy T*S EENTRO = -0.02265178
eigenvalues EBANDS = -2561.08335235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59803361 eV
energy without entropy = -411.57538183 energy(sigma->0) = -411.59048302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17724
total energy-change (2. order) :-0.1275510E+01 (-0.2707784E-01)
number of electron 674.0000015 magnetization 5.0628042
augmentation part 199.7895640 magnetization 2.5633944
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.484479 electrons x Angstroem
Tr[quadrupol] -14402.113960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006867 eV
added-field ion interaction 55.033775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62473E+00 rms(broyden)= 0.62471E+00
rms(prec ) = 0.67708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
8.4778 4.0446 4.0446 2.3376 1.4482 1.4482 0.9229 0.9229 0.7649 0.7649
0.6429 0.6429 0.5439 0.4145 0.4145 0.3787 0.3787 0.3706 0.3706 0.1252
0.3170 0.2593 0.2593 0.2521 0.2277 0.1925 0.1768 0.1867 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.67908788
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399901.50514669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92868316
PAW double counting = 61964.02091646 -60340.71107491
entropy T*S EENTRO = 0.00786558
eigenvalues EBANDS = -2511.76011623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87354401 eV
energy without entropy = -412.88140959 energy(sigma->0) = -412.87616587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17887
total energy-change (2. order) :-0.9614657E+00 (-0.4592391E-01)
number of electron 674.0000015 magnetization 4.0431122
augmentation part 199.8006881 magnetization 3.3637260
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.274220 electrons x Angstroem
Tr[quadrupol] -14404.172840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002200 eV
added-field ion interaction 30.331508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53042E+00 rms(broyden)= 0.53041E+00
rms(prec ) = 0.60313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
10.0948 3.5165 3.5165 2.2418 1.4947 1.4947 0.9027 0.9027 0.6509 0.6509
0.7039 0.7039 0.6717 0.4710 0.4710 0.4347 0.4347 0.3884 0.3884 0.1252
0.3197 0.2821 0.2588 0.2588 0.2490 0.2275 0.1925 0.1869 0.1770 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.98148767
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399926.40990994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16506900
PAW double counting = 61837.46634448 -60213.65551786
entropy T*S EENTRO = 0.00550541
eigenvalues EBANDS = -2462.85422920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83500972 eV
energy without entropy = -413.84051513 energy(sigma->0) = -413.83684485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17210
total energy-change (2. order) :-0.4513216E+00 (-0.1310895E-01)
number of electron 674.0000015 magnetization 7.0341186
augmentation part 199.8408717 magnetization 6.6178494
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.090997 electrons x Angstroem
Tr[quadrupol] -14404.548515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 5.721132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49360E+00 rms(broyden)= 0.49360E+00
rms(prec ) = 0.58382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
10.8447 3.3764 3.3764 2.1485 1.5908 1.5908 0.9662 0.9662 0.7414 0.7414
0.6257 0.6257 0.6798 0.6025 0.6025 0.5058 0.4908 0.3875 0.3875 0.1252
0.3310 0.2924 0.2590 0.2590 0.2505 0.2276 0.2139 0.1925 0.1870 0.1772
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.37306943
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399936.02405099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80283618
PAW double counting = 61882.22078056 -60258.88077229
entropy T*S EENTRO = 0.00482347
eigenvalues EBANDS = -2428.24925843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28633134 eV
energy without entropy = -414.29115482 energy(sigma->0) = -414.28793917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17436
total energy-change (2. order) :-0.1457510E+00 (-0.1111024E-01)
number of electron 674.0000015 magnetization 4.9918008
augmentation part 199.8564166 magnetization 3.9388937
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015901 electrons x Angstroem
Tr[quadrupol] -14404.685092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.620196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42470E+00 rms(broyden)= 0.42470E+00
rms(prec ) = 0.49464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
13.7921 3.4909 3.4909 2.0221 1.7479 1.7479 1.0917 1.0917 0.8598 0.8598
0.6420 0.6420 0.6862 0.6862 0.5113 0.5113 0.4503 0.3868 0.3868 0.3693
0.1252 0.2985 0.2985 0.2590 0.2590 0.2510 0.2276 0.1925 0.1869 0.1803
0.1765 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27236817
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399941.42888350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64551965
PAW double counting = 61960.10236153 -60337.35622146
entropy T*S EENTRO = 0.00819885
eigenvalues EBANDS = -2417.14166635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43208239 eV
energy without entropy = -414.44028124 energy(sigma->0) = -414.43481534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17575
total energy-change (2. order) :-0.8812037E+00 (-0.1550886E-01)
number of electron 674.0000015 magnetization 2.3240612
augmentation part 199.9164308 magnetization 1.6687527
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.045961 electrons x Angstroem
Tr[quadrupol] -14407.174388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -3.163920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30091E+00 rms(broyden)= 0.30090E+00
rms(prec ) = 0.32824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
16.6316 3.3957 3.3957 1.9639 1.9639 1.7533 1.1107 1.1107 0.9628 0.9628
0.6473 0.6473 0.6560 0.6560 0.5254 0.5254 0.4451 0.4451 0.3874 0.3874
0.1252 0.3403 0.3051 0.2589 0.2589 0.2776 0.2494 0.2276 0.1925 0.1870
0.1770 0.1794 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48819754
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399959.69408017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66072920
PAW double counting = 61995.87387987 -60373.85435030
entropy T*S EENTRO = 0.00705981
eigenvalues EBANDS = -2394.26096273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31328605 eV
energy without entropy = -415.32034586 energy(sigma->0) = -415.31563932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16441
total energy-change (2. order) :-0.5595364E+00 (-0.6229751E-02)
number of electron 674.0000015 magnetization 2.1057040
augmentation part 199.9827207 magnetization 2.0051727
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.176042 electrons x Angstroem
Tr[quadrupol] -14408.036041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000907 eV
added-field ion interaction -7.916630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23290E+00 rms(broyden)= 0.23289E+00
rms(prec ) = 0.24640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
18.2984 3.4259 3.4259 2.1395 2.1395 1.5567 1.1033 1.1033 1.1007 1.1007
0.6700 0.6700 0.6438 0.6438 0.6013 0.5087 0.5087 0.4448 0.4448 0.3874
0.3874 0.1252 0.3191 0.3007 0.2591 0.2591 0.2636 0.2482 0.2276 0.1925
0.1870 0.1770 0.1795 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73464303
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399957.25896427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93406883
PAW double counting = 62000.12538272 -60378.62449213
entropy T*S EENTRO = 0.00489117
eigenvalues EBANDS = -2391.25459255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87282248 eV
energy without entropy = -415.87771365 energy(sigma->0) = -415.87445287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15459
total energy-change (2. order) :-0.3293476E+00 (-0.2953899E-02)
number of electron 674.0000015 magnetization 1.8815003
augmentation part 200.0400312 magnetization 1.8052741
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.161632 electrons x Angstroem
Tr[quadrupol] -14407.859531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction -10.644380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19590E+00 rms(broyden)= 0.19590E+00
rms(prec ) = 0.21178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
19.4749 3.3772 3.3772 2.1306 2.1306 1.5572 1.3732 1.3732 1.0009 1.0009
0.7488 0.7488 0.6381 0.6381 0.5812 0.5812 0.5033 0.5033 0.4643 0.3871
0.3871 0.3714 0.1252 0.3151 0.2942 0.2590 0.2590 0.2566 0.2276 0.2448
0.1925 0.1870 0.1771 0.1794 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00703544
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399938.40206126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43394198
PAW double counting = 62025.80007616 -60404.74589664
entropy T*S EENTRO = 0.00450538
eigenvalues EBANDS = -2406.76601190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20217009 eV
energy without entropy = -416.20667548 energy(sigma->0) = -416.20367189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14533
total energy-change (2. order) :-0.1584627E+00 (-0.1339055E-02)
number of electron 674.0000015 magnetization 1.5516689
augmentation part 200.0668462 magnetization 1.4995287
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.107443 electrons x Angstroem
Tr[quadrupol] -14407.433234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -8.037467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17447E+00 rms(broyden)= 0.17447E+00
rms(prec ) = 0.18627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
20.1531 3.3050 3.3050 2.1314 2.1314 1.5449 1.5449 1.5025 1.0031 1.0031
0.7870 0.7870 0.6409 0.6409 0.6288 0.6288 0.5081 0.5081 0.3872 0.3872
0.4183 0.4183 0.1252 0.3204 0.2986 0.2590 0.2590 0.2698 0.2489 0.2281
0.2281 0.1925 0.1870 0.1771 0.1794 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61437479
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399919.67357782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17216872
PAW double counting = 62036.73105026 -60415.80070908
entropy T*S EENTRO = 0.00407906
eigenvalues EBANDS = -2427.87425943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36063276 eV
energy without entropy = -416.36471182 energy(sigma->0) = -416.36199245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13138
total energy-change (2. order) :-0.9630299E-01 (-0.7161039E-03)
number of electron 674.0000015 magnetization 1.1677373
augmentation part 200.0863173 magnetization 1.1651242
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.066331 electrons x Angstroem
Tr[quadrupol] -14407.056820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -5.159904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15590E+00 rms(broyden)= 0.15590E+00
rms(prec ) = 0.16715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
20.6090 3.2379 3.2379 2.1866 2.1866 1.7086 1.7086 1.3835 1.0227 1.0227
0.8221 0.8221 0.6436 0.6436 0.6546 0.6546 0.5162 0.5162 0.4419 0.4419
0.3874 0.3874 0.3525 0.1252 0.3075 0.2991 0.2591 0.2591 0.2543 0.2458
0.2277 0.1925 0.1870 0.1656 0.1797 0.1770 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49214685
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399904.01951623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99754021
PAW double counting = 62043.14188065 -60422.29565881
entropy T*S EENTRO = 0.00380871
eigenvalues EBANDS = -2446.24337786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45693575 eV
energy without entropy = -416.46074445 energy(sigma->0) = -416.45820532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13440
total energy-change (2. order) :-0.8638299E-01 (-0.9252054E-03)
number of electron 674.0000015 magnetization 0.8495718
augmentation part 200.1119222 magnetization 0.9030617
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.018510 electrons x Angstroem
Tr[quadrupol] -14406.479199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.439932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12137E+00 rms(broyden)= 0.12137E+00
rms(prec ) = 0.12876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
21.0493 3.1804 3.1804 2.2892 2.2892 1.8944 1.8944 1.3068 1.0495 1.0495
0.9215 0.9215 0.6464 0.6464 0.6736 0.6736 0.5218 0.5218 0.5299 0.3873
0.3873 0.4307 0.4307 0.1252 0.3315 0.3192 0.2865 0.2590 0.2590 0.2552
0.2276 0.2426 0.1925 0.1870 0.1794 0.1770 0.1653 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21223817
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399882.07048565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79317479
PAW double counting = 62052.27480803 -60431.57154009
entropy T*S EENTRO = 0.00334729
eigenvalues EBANDS = -2471.65110200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54331873 eV
energy without entropy = -416.54666603 energy(sigma->0) = -416.54443450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14418
total energy-change (2. order) :-0.1788338E+00 (-0.1611257E-02)
number of electron 674.0000015 magnetization 0.8605792
augmentation part 200.1458812 magnetization 0.9432289
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.051787 electrons x Angstroem
Tr[quadrupol] -14405.531577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 3.874021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90013E-01 rms(broyden)= 0.90011E-01
rms(prec ) = 0.95124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
21.3418 3.1560 3.1560 2.2473 2.2473 2.1684 2.1684 1.3594 1.0511 1.0511
1.0419 1.0419 0.7021 0.7021 0.6451 0.6451 0.5731 0.5152 0.5152 0.4820
0.4820 0.3873 0.3873 0.3749 0.1252 0.3200 0.2942 0.2884 0.2590 0.2590
0.2530 0.2276 0.2427 0.1925 0.1870 0.1770 0.1794 0.1658 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52612196
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399849.41189788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43856303
PAW double counting = 62062.75475464 -60442.23516752
entropy T*S EENTRO = 0.00277660
eigenvalues EBANDS = -2509.26354410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72215255 eV
energy without entropy = -416.72492915 energy(sigma->0) = -416.72307808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13853
total energy-change (2. order) :-0.1537212E+00 (-0.1239049E-02)
number of electron 674.0000015 magnetization 1.0288847
augmentation part 200.1657704 magnetization 1.0684308
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.120082 electrons x Angstroem
Tr[quadrupol] -14404.517671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 8.266381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71851E-01 rms(broyden)= 0.71848E-01
rms(prec ) = 0.81876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
21.5524 3.1310 3.1310 2.9092 2.4440 2.4440 1.9093 1.3138 1.1387 1.1387
1.0394 1.0394 0.7288 0.7288 0.6437 0.6437 0.6449 0.6449 0.5147 0.5147
0.3873 0.3873 0.4272 0.4272 0.1252 0.3437 0.3094 0.2972 0.2590 0.2590
0.2717 0.2530 0.2276 0.2416 0.1925 0.1870 0.1770 0.1794 0.1659 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.91813861
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399820.33507979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14374692
PAW double counting = 62067.99246606 -60447.55150558
entropy T*S EENTRO = 0.00263455
eigenvalues EBANDS = -2542.51251523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87587373 eV
energy without entropy = -416.87850828 energy(sigma->0) = -416.87675191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13975
total energy-change (2. order) :-0.1332782E+00 (-0.1491152E-02)
number of electron 674.0000015 magnetization 0.9454120
augmentation part 200.1774280 magnetization 0.8917613
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.201261 electrons x Angstroem
Tr[quadrupol] -14403.083158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001185 eV
added-field ion interaction 12.653695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49840E-01 rms(broyden)= 0.49837E-01
rms(prec ) = 0.58058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
21.8130 3.5472 3.1247 3.1247 2.4304 2.4304 1.9205 1.0404 1.0404 1.1906
1.1906 1.1751 0.7342 0.7342 0.6440 0.6440 0.7207 0.7207 0.5152 0.5152
0.4632 0.4632 0.3873 0.3873 0.3942 0.1252 0.3340 0.3135 0.2885 0.2590
0.2590 0.2690 0.2276 0.2514 0.2422 0.1925 0.1870 0.1770 0.1794 0.1658
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.30469022
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399786.77259914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86260624
PAW double counting = 62070.01035456 -60449.60428716
entropy T*S EENTRO = 0.00223673
eigenvalues EBANDS = -2580.27839407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00915188 eV
energy without entropy = -417.01138862 energy(sigma->0) = -417.00989746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12576
total energy-change (2. order) :-0.7220550E-01 (-0.6170480E-03)
number of electron 674.0000015 magnetization 0.6225998
augmentation part 200.1851540 magnetization 0.5473813
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.247125 electrons x Angstroem
Tr[quadrupol] -14402.030678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001787 eV
added-field ion interaction 13.325212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41192E-01 rms(broyden)= 0.41190E-01
rms(prec ) = 0.44067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
22.0989 4.1278 3.1323 3.1323 2.3986 2.3986 1.7034 1.7034 1.0432 1.0432
1.1028 1.1028 0.8728 0.8728 0.7274 0.7274 0.6441 0.6441 0.6057 0.5154
0.5154 0.3873 0.3873 0.4337 0.4337 0.1252 0.3458 0.3188 0.3020 0.2985
0.2590 0.2590 0.2276 0.2614 0.2514 0.2418 0.1925 0.1870 0.1770 0.1794
0.1658 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.97560525
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399765.63958455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69707826
PAW double counting = 62071.34823458 -60450.98267849
entropy T*S EENTRO = 0.00206030
eigenvalues EBANDS = -2601.94831346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08135738 eV
energy without entropy = -417.08341768 energy(sigma->0) = -417.08204415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.3087859E-01 (-0.4202865E-03)
number of electron 674.0000015 magnetization 0.5877948
augmentation part 200.1915459 magnetization 0.5453988
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.281076 electrons x Angstroem
Tr[quadrupol] -14400.904791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002311 eV
added-field ion interaction 9.285519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47426E-01 rms(broyden)= 0.47425E-01
rms(prec ) = 0.54049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
22.1339 4.8398 3.1364 3.1364 2.4283 2.4283 1.9269 1.9269 1.1882 1.1882
1.0392 1.0392 0.8881 0.8881 0.7310 0.7310 0.6439 0.6439 0.6333 0.5143
0.5143 0.4578 0.4578 0.3873 0.3873 0.4046 0.1252 0.3601 0.3097 0.2973
0.2590 0.2590 0.2830 0.2276 0.2573 0.2511 0.2414 0.1925 0.1870 0.1770
0.1794 0.1658 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.93538731
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399747.69865803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59033257
PAW double counting = 62071.82887804 -60451.48978733
entropy T*S EENTRO = 0.00185249
eigenvalues EBANDS = -2615.74648175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11223597 eV
energy without entropy = -417.11408846 energy(sigma->0) = -417.11285346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.8383984E-02 (-0.3035605E-03)
number of electron 674.0000015 magnetization 0.6454805
augmentation part 200.1924925 magnetization 0.5832460
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.296286 electrons x Angstroem
Tr[quadrupol] -14400.139990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002568 eV
added-field ion interaction 8.019947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48557E-01 rms(broyden)= 0.48556E-01
rms(prec ) = 0.57470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
22.0856 5.5356 3.1342 3.1342 2.4802 2.4802 1.9929 1.9929 1.2327 1.2327
1.0366 1.0366 0.9706 0.7375 0.7375 0.7641 0.7641 0.6438 0.6438 0.5736
0.5142 0.5142 0.4567 0.4567 0.3873 0.3873 0.3820 0.1252 0.3283 0.3148
0.2590 0.2590 0.2889 0.2774 0.2276 0.2541 0.2478 0.2421 0.1925 0.1870
0.1794 0.1770 0.1658 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66955885
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399734.82518211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53529188
PAW double counting = 62075.62715548 -60455.29826780
entropy T*S EENTRO = 0.00190852
eigenvalues EBANDS = -2627.29732551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12061995 eV
energy without entropy = -417.12252847 energy(sigma->0) = -417.12125612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.3426061E-01 (-0.2144914E-03)
number of electron 674.0000015 magnetization 0.0800919
augmentation part 200.1899320 magnetization -0.0114619
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.297771 electrons x Angstroem
Tr[quadrupol] -14399.722935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002594 eV
added-field ion interaction 7.171716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37838E-01 rms(broyden)= 0.37838E-01
rms(prec ) = 0.42583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
22.1907 4.3090 2.9950 2.9950 2.7683 1.7698 1.7698 1.6647 1.0481 1.0481
0.9925 0.9925 0.7819 0.7819 0.6170 0.5630 0.5630 0.5073 0.5073 0.5363
0.4442 0.4100 0.3875 0.1274 0.3296 0.3088 0.2817 0.2817 0.1649 0.1657
0.1760 0.1796 0.1865 0.1934 0.2811 0.2714 0.2328 0.2441 0.2523 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82130184
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399728.87265250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48674344
PAW double counting = 62080.10361750 -60459.77328578
entropy T*S EENTRO = 0.00206565
eigenvalues EBANDS = -2632.38891144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15488056 eV
energy without entropy = -417.15694621 energy(sigma->0) = -417.15556911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12637
total energy-change (2. order) :-0.4609564E-01 (-0.4495453E-03)
number of electron 674.0000015 magnetization 0.1077253
augmentation part 200.1764197 magnetization 0.1426082
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.242338 electrons x Angstroem
Tr[quadrupol] -14400.217910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001718 eV
added-field ion interaction 5.836624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21341E-01 rms(broyden)= 0.21337E-01
rms(prec ) = 0.21989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
22.1161 4.7094 2.9705 2.9705 2.6636 1.8285 1.8285 1.4259 1.4259 1.0532
1.0532 1.0137 0.7999 0.7999 0.5826 0.5826 0.6236 0.6007 0.5050 0.5050
0.4595 0.4558 0.1218 0.4120 0.3570 0.1649 0.1657 0.1761 0.1796 0.1864
0.1932 0.3226 0.2838 0.2838 0.3024 0.2326 0.2774 0.2722 0.2437 0.2516
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.48708552
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399742.74162149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50759562
PAW double counting = 62072.16115207 -60451.73205780
entropy T*S EENTRO = 0.00233068
eigenvalues EBANDS = -2617.35170154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20097620 eV
energy without entropy = -417.20330688 energy(sigma->0) = -417.20175310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.4076755E-01 (-0.1233737E-03)
number of electron 674.0000015 magnetization 0.1047990
augmentation part 200.1705035 magnetization 0.1271171
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.236438 electrons x Angstroem
Tr[quadrupol] -14400.017352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001635 eV
added-field ion interaction 4.989092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16004E-01 rms(broyden)= 0.16004E-01
rms(prec ) = 0.18070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
22.0469 6.0426 2.9805 2.9805 2.5788 2.0734 2.0734 1.5712 1.5712 1.0510
1.0510 1.0055 0.7993 0.7993 0.7598 0.6279 0.5796 0.5796 0.5024 0.5024
0.5045 0.1234 0.4317 0.4178 0.4047 0.3611 0.1649 0.1657 0.1762 0.1931
0.1864 0.1795 0.2842 0.2842 0.3160 0.3035 0.2322 0.2772 0.2726 0.2435
0.2516 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.63963646
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399740.97609747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47675890
PAW double counting = 62075.76785605 -60455.32741757
entropy T*S EENTRO = 0.00229598
eigenvalues EBANDS = -2618.29101682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24174375 eV
energy without entropy = -417.24403973 energy(sigma->0) = -417.24250908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.4324815E-01 (-0.1686073E-03)
number of electron 674.0000015 magnetization -0.0190397
augmentation part 200.1642590 magnetization -0.0063041
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.229757 electrons x Angstroem
Tr[quadrupol] -14399.868386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction 4.848121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13153E-01 rms(broyden)= 0.13153E-01
rms(prec ) = 0.15317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
22.2121 7.0816 2.9861 2.9861 2.6925 2.1187 2.1187 1.5278 1.5278 1.0519
1.0519 0.9405 0.9405 0.7961 0.7961 0.5855 0.5855 0.6334 0.4985 0.4985
0.5504 0.4948 0.4395 0.1232 0.4125 0.3710 0.1649 0.1657 0.1762 0.1930
0.1864 0.1795 0.3250 0.3250 0.2837 0.2837 0.2936 0.2325 0.2766 0.2693
0.2436 0.2487 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49875609
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399739.54459566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44920925
PAW double counting = 62079.84420973 -60459.39051510
entropy T*S EENTRO = 0.00222203
eigenvalues EBANDS = -2619.61051897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28499190 eV
energy without entropy = -417.28721393 energy(sigma->0) = -417.28573258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.4013255E-01 (-0.5519106E-04)
number of electron 674.0000015 magnetization -0.1135811
augmentation part 200.1653229 magnetization -0.0834474
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.226566 electrons x Angstroem
Tr[quadrupol] -14399.795951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 4.780782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10263E-01 rms(broyden)= 0.10263E-01
rms(prec ) = 0.10850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
22.4391 8.0076 2.9756 2.9756 2.8504 2.1883 2.1883 1.5617 1.5617 1.0620
1.0620 1.0548 1.0548 0.7907 0.7907 0.6464 0.6464 0.5965 0.5965 0.5016
0.5016 0.4814 0.4722 0.4155 0.3874 0.3874 0.1200 0.3303 0.2827 0.2827
0.1648 0.1657 0.1765 0.1795 0.1929 0.1862 0.3072 0.2832 0.2317 0.2700
0.2435 0.2485 0.2619 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43145979
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399738.53383844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41163021
PAW double counting = 62079.30647165 -60458.84766016
entropy T*S EENTRO = 0.00224299
eigenvalues EBANDS = -2620.56167123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32512445 eV
energy without entropy = -417.32736744 energy(sigma->0) = -417.32587211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.4645549E-01 (-0.4900769E-04)
number of electron 674.0000015 magnetization -0.0964350
augmentation part 200.1675038 magnetization -0.0559157
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.220934 electrons x Angstroem
Tr[quadrupol] -14399.728159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001428 eV
added-field ion interaction 4.661940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10619E-01 rms(broyden)= 0.10619E-01
rms(prec ) = 0.11765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
15.8469 7.4308 2.9877 2.9877 2.6003 2.0130 2.0130 1.3224 0.9333 0.9333
1.0665 1.0665 0.7425 0.7425 0.6449 0.6449 0.6296 0.5023 0.5023 0.5343
0.4858 0.3997 0.3963 0.1279 0.3446 0.3054 0.3054 0.1653 0.1640 0.1865
0.1774 0.1794 0.2180 0.2180 0.2877 0.2666 0.2539 0.2539 0.2433 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31269185
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399737.72731151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36533100
PAW double counting = 62077.90467196 -60457.44488861
entropy T*S EENTRO = 0.00231687
eigenvalues EBANDS = -2621.25063223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37157994 eV
energy without entropy = -417.37389682 energy(sigma->0) = -417.37235223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.4345073E-01 (-0.5143351E-04)
number of electron 674.0000015 magnetization -0.0095083
augmentation part 200.1686306 magnetization 0.0187617
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.210503 electrons x Angstroem
Tr[quadrupol] -14400.118180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction 13.234729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10202E-01 rms(broyden)= 0.10202E-01
rms(prec ) = 0.12730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
15.8487 8.1217 3.0265 3.0265 2.4923 2.0985 2.0985 1.4375 0.9428 0.9428
1.1028 1.1028 0.7565 0.7565 0.6765 0.6765 0.5638 0.5198 0.5198 0.4850
0.4850 0.4702 0.3910 0.3910 0.1274 0.3333 0.1640 0.1653 0.1865 0.1775
0.1794 0.2183 0.2183 0.3065 0.2971 0.2882 0.2658 0.2532 0.2532 0.2425
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88561285
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399738.00669204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32512259
PAW double counting = 62078.28345240 -60457.83292704
entropy T*S EENTRO = 0.00227283
eigenvalues EBANDS = -2629.53811299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41503067 eV
energy without entropy = -417.41730350 energy(sigma->0) = -417.41578828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.1094358E-01 (-0.1580415E-04)
number of electron 674.0000015 magnetization 0.0057704
augmentation part 200.1678636 magnetization 0.0122201
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.201827 electrons x Angstroem
Tr[quadrupol] -14400.320529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001192 eV
added-field ion interaction 16.904500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73323E-02 rms(broyden)= 0.73321E-02
rms(prec ) = 0.10465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
16.0563 8.4936 3.0276 3.0276 2.3149 2.3149 1.8598 1.7715 1.1528 1.1528
0.9446 0.9446 0.7721 0.7721 0.7043 0.7043 0.5681 0.5681 0.5523 0.5112
0.5112 0.4578 0.4131 0.3925 0.3523 0.1278 0.3158 0.3096 0.1640 0.1653
0.1866 0.1775 0.1792 0.2189 0.2189 0.2869 0.2869 0.2650 0.2527 0.2527
0.2422 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.55548766
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399738.54076303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31760041
PAW double counting = 62079.42432415 -60458.97827426
entropy T*S EENTRO = 0.00225761
eigenvalues EBANDS = -2632.67284752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42597425 eV
energy without entropy = -417.42823186 energy(sigma->0) = -417.42672679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8476
total energy-change (2. order) :-0.2941011E-02 (-0.4981011E-05)
number of electron 674.0000015 magnetization 0.0180493
augmentation part 200.1680701 magnetization 0.0193550
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.196907 electrons x Angstroem
Tr[quadrupol] -14400.434682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001134 eV
added-field ion interaction 18.254872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33631E-02 rms(broyden)= 0.33627E-02
rms(prec ) = 0.43679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
16.0753 9.1083 3.0199 3.0199 2.3600 2.3600 1.9264 1.9264 0.9420 0.9420
1.1183 1.1183 0.8528 0.8528 0.7264 0.7264 0.5882 0.5882 0.6123 0.6123
0.4933 0.4933 0.1011 0.4414 0.3850 0.3850 0.3506 0.1655 0.1642 0.1863
0.1774 0.1790 0.2195 0.2195 0.3119 0.3064 0.2838 0.2919 0.2674 0.2515
0.2406 0.2443 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.90591764
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399739.25121996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31622442
PAW double counting = 62079.25510872 -60458.81113549
entropy T*S EENTRO = 0.00227832
eigenvalues EBANDS = -2633.31232964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42891526 eV
energy without entropy = -417.43119358 energy(sigma->0) = -417.42967470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8082
total energy-change (2. order) :-0.1700892E-02 (-0.3811488E-05)
number of electron 674.0000015 magnetization 0.0405614
augmentation part 200.1683487 magnetization 0.0378344
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.192942 electrons x Angstroem
Tr[quadrupol] -14400.499168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction 18.462985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31151E-02 rms(broyden)= 0.31147E-02
rms(prec ) = 0.35084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
16.2207 9.8014 2.9939 2.9939 2.3889 2.3889 1.9531 1.9531 0.9517 0.9517
1.1344 1.1344 1.1306 0.7978 0.7636 0.7636 0.6412 0.5700 0.5700 0.5955
0.5193 0.5193 0.0864 0.4383 0.3907 0.3907 0.3886 0.3387 0.1657 0.1644
0.1865 0.1773 0.1790 0.2156 0.2156 0.3118 0.3034 0.2917 0.2790 0.2666
0.2414 0.2475 0.2475 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.11407557
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399740.19199838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31696986
PAW double counting = 62078.33868515 -60457.89463172
entropy T*S EENTRO = 0.00230344
eigenvalues EBANDS = -2632.58226079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43061615 eV
energy without entropy = -417.43291959 energy(sigma->0) = -417.43138397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7295
total energy-change (2. order) :-0.9076061E-03 (-0.2244188E-05)
number of electron 674.0000015 magnetization 0.0318108
augmentation part 200.1682551 magnetization 0.0235262
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.190375 electrons x Angstroem
Tr[quadrupol] -14400.513804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction 18.217370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27397E-02 rms(broyden)= 0.27396E-02
rms(prec ) = 0.29022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
13.9930 9.1042 2.0931 2.0931 2.3794 2.0625 1.5389 1.5389 0.9936 0.9936
1.1453 0.9380 0.9380 0.7349 0.6949 0.5887 0.5887 0.5753 0.5424 0.4918
0.4918 0.0814 0.3977 0.3977 0.3642 0.1656 0.1644 0.1871 0.1774 0.1783
0.3280 0.3094 0.2989 0.2902 0.2693 0.2649 0.2576 0.2410 0.2458 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.86848922
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399740.78274184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31807661
PAW double counting = 62077.66988860 -60457.22496636
entropy T*S EENTRO = 0.00230303
eigenvalues EBANDS = -2631.74881376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43152376 eV
energy without entropy = -417.43382679 energy(sigma->0) = -417.43229144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7390
total energy-change (2. order) : 0.8827382E-03 (-0.3324558E-05)
number of electron 674.0000015 magnetization 0.0089248
augmentation part 200.1680484 magnetization 0.0041996
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.188820 electrons x Angstroem
Tr[quadrupol] -14400.545231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001043 eV
added-field ion interaction 18.068593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24376E-02 rms(broyden)= 0.24373E-02
rms(prec ) = 0.31956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
15.2896 9.9704 2.0679 2.0679 2.3844 2.3844 1.6999 1.6999 0.9983 0.9983
1.1453 0.9490 0.9490 0.8250 0.6937 0.5846 0.5846 0.5806 0.5407 0.5053
0.5053 0.0747 0.4097 0.4097 0.3802 0.3654 0.1656 0.1645 0.1866 0.1775
0.1783 0.3185 0.3090 0.2945 0.2901 0.2688 0.2624 0.2624 0.2412 0.2458
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.71972926
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399741.61544851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32460429
PAW double counting = 62077.32752672 -60456.88180304
entropy T*S EENTRO = 0.00228102
eigenvalues EBANDS = -2630.77377150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43064102 eV
energy without entropy = -417.43292204 energy(sigma->0) = -417.43140136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7085
total energy-change (2. order) :-0.1352509E-02 (-0.1861417E-05)
number of electron 674.0000015 magnetization 0.0008424
augmentation part 200.1689583 magnetization -0.0005540
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.187558 electrons x Angstroem
Tr[quadrupol] -14400.524977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction 17.388162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13456E-02 rms(broyden)= 0.13451E-02
rms(prec ) = 0.15560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
16.3301 10.0907 2.0687 2.0687 2.4661 2.4661 1.7113 1.7113 1.2621 0.9901
0.9901 0.9565 0.9565 0.8415 0.6050 0.6050 0.6922 0.6042 0.5275 0.5275
0.5371 0.0746 0.4206 0.4088 0.4088 0.3638 0.3541 0.1645 0.1656 0.1866
0.1784 0.1775 0.3105 0.3068 0.2904 0.2774 0.2683 0.2601 0.2568 0.2403
0.2456 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.03931247
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399741.79793817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32320493
PAW double counting = 62076.98447844 -60456.54148668
entropy T*S EENTRO = 0.00229843
eigenvalues EBANDS = -2629.90810369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43199353 eV
energy without entropy = -417.43429197 energy(sigma->0) = -417.43275968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.3051665E-03 (-0.6142991E-06)
number of electron 674.0000015 magnetization 0.0103496
augmentation part 200.1693220 magnetization 0.0102200
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.187102 electrons x Angstroem
Tr[quadrupol] -14400.522907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction 17.345882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95529E-03 rms(broyden)= 0.95493E-03
rms(prec ) = 0.10465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
16.4173 10.1615 2.1326 2.1326 2.3987 2.3987 1.9856 1.5656 1.5656 0.9914
0.9914 0.9674 0.9674 0.8232 0.8232 0.6908 0.5624 0.5624 0.5902 0.5403
0.5122 0.5122 0.0751 0.4104 0.4104 0.3672 0.3672 0.1867 0.1776 0.1784
0.1656 0.1645 0.3139 0.3139 0.2989 0.2905 0.2715 0.2667 0.2375 0.2561
0.2495 0.2436 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.99703722
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399741.77170592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32257250
PAW double counting = 62076.80687516 -60456.36453203
entropy T*S EENTRO = 0.00231716
eigenvalues EBANDS = -2629.89110352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43229870 eV
energy without entropy = -417.43461585 energy(sigma->0) = -417.43307108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.3278848E-03 (-0.6370875E-06)
number of electron 674.0000015 magnetization 0.0126748
augmentation part 200.1692963 magnetization 0.0101582
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.187582 electrons x Angstroem
Tr[quadrupol] -14400.488120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001029 eV
added-field ion interaction 16.830765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74089E-03 rms(broyden)= 0.74045E-03
rms(prec ) = 0.79750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
16.4957 10.1783 2.1326 2.1326 2.3743 2.3085 2.3085 1.6136 1.6136 1.0214
1.0214 0.9294 0.9294 0.9362 0.9362 0.6928 0.5651 0.5651 0.5805 0.5805
0.5864 0.4990 0.4990 0.0751 0.4075 0.4075 0.3670 0.3670 0.1645 0.1656
0.1865 0.1781 0.1781 0.3182 0.3098 0.2970 0.2905 0.2705 0.2661 0.2352
0.2565 0.2482 0.2438 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.48191545
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399741.74539426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32274774
PAW double counting = 62077.03572228 -60456.59358297
entropy T*S EENTRO = 0.00230850
eigenvalues EBANDS = -2629.40258405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43262658 eV
energy without entropy = -417.43493508 energy(sigma->0) = -417.43339608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4633
total energy-change (2. order) :-0.1808790E-03 (-0.2731200E-06)
number of electron 674.0000015 magnetization 0.0052848
augmentation part 200.1691144 magnetization 0.0020564
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.187841 electrons x Angstroem
Tr[quadrupol] -14400.460285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001032 eV
added-field ion interaction 16.293480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79029E-03 rms(broyden)= 0.78990E-03
rms(prec ) = 0.84322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
11.7443 4.4459 2.4037 2.4037 1.9267 1.9267 1.6439 1.6439 1.3185 1.0452
1.0452 0.7472 0.7472 0.8384 0.8384 0.6809 0.6809 0.5855 0.5855 0.0643
0.4860 0.4541 0.4541 0.4095 0.1645 0.1656 0.1795 0.1786 0.3689 0.3632
0.3326 0.3007 0.2911 0.2729 0.2707 0.2616 0.2355 0.2477 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.94462702
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399741.83572464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32320502
PAW double counting = 62077.16763748 -60456.72508731
entropy T*S EENTRO = 0.00230440
eigenvalues EBANDS = -2628.77601016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43280746 eV
energy without entropy = -417.43511186 energy(sigma->0) = -417.43357559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) :-0.1503029E-03 (-0.2563770E-06)
number of electron 674.0000015 magnetization 0.0127372
augmentation part 200.1690127 magnetization 0.0110393
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.187655 electrons x Angstroem
Tr[quadrupol] -14400.437209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction 15.717494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50267E-03 rms(broyden)= 0.50206E-03
rms(prec ) = 0.62646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
11.7153 4.8777 2.5640 2.5640 1.6451 1.6451 1.7180 1.5866 1.5866 1.2728
1.2728 0.7369 0.7369 0.8511 0.8511 0.6833 0.5865 0.5865 0.6200 0.6200
0.0646 0.4845 0.4502 0.4502 0.3694 0.3651 0.1795 0.1786 0.1646 0.1657
0.3316 0.3044 0.3000 0.2848 0.2726 0.2706 0.2617 0.2357 0.2475 0.2432
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.36864309
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399741.98962693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32329811
PAW double counting = 62077.10527973 -60456.66250169
entropy T*S EENTRO = 0.00230818
eigenvalues EBANDS = -2628.04659898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43295776 eV
energy without entropy = -417.43526594 energy(sigma->0) = -417.43372716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3998
total energy-change (2. order) :-0.9731879E-04 (-0.1474569E-06)
number of electron 674.0000015 magnetization 0.0120020
augmentation part 200.1689036 magnetization 0.0085883
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.187445 electrons x Angstroem
Tr[quadrupol] -14400.411661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction 15.140652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66595E-03 rms(broyden)= 0.66550E-03
rms(prec ) = 0.72832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
11.6995 5.6154 2.7643 2.4890 1.6781 1.6781 1.8216 1.7666 1.7666 1.3348
1.1891 0.7281 0.7281 0.8649 0.8649 0.6720 0.6720 0.6787 0.5847 0.5847
0.0653 0.4717 0.4717 0.4499 0.1646 0.1657 0.1794 0.1789 0.3853 0.3649
0.3649 0.3308 0.3006 0.2982 0.2245 0.2721 0.2707 0.2622 0.2430 0.2430
0.2475 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.79180415
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399742.12278294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32372912
PAW double counting = 62077.13029642 -60456.68764920
entropy T*S EENTRO = 0.00229796
eigenvalues EBANDS = -2627.33699133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43305508 eV
energy without entropy = -417.43535304 energy(sigma->0) = -417.43382107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) :-0.5061114E-04 (-0.8965586E-07)
number of electron 674.0000015 magnetization 0.0085000
augmentation part 200.1688443 magnetization 0.0053844
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.187204 electrons x Angstroem
Tr[quadrupol] -14400.385520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction 14.562636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60828E-03 rms(broyden)= 0.60777E-03
rms(prec ) = 0.67389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
11.8852 5.6155 2.9530 2.4090 1.7065 1.7065 2.0475 1.6861 1.6861 1.3952
1.2412 0.9114 0.9114 0.7168 0.7168 0.7418 0.7418 0.0634 0.6749 0.5753
0.5753 0.5293 0.5293 0.4274 0.4274 0.1646 0.1657 0.1767 0.1794 0.1955
0.3653 0.3581 0.3346 0.3346 0.2992 0.2937 0.2730 0.2707 0.2628 0.2406
0.2435 0.2435 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.21379050
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399742.21668675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32395733
PAW double counting = 62077.05050564 -60456.60765043
entropy T*S EENTRO = 0.00230593
eigenvalues EBANDS = -2626.66556865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43310569 eV
energy without entropy = -417.43541163 energy(sigma->0) = -417.43387434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3622
total energy-change (2. order) :-0.3231487E-04 (-0.8164718E-07)
number of electron 674.0000015 magnetization 0.0040361
augmentation part 200.1688709 magnetization 0.0017465
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.186995 electrons x Angstroem
Tr[quadrupol] -14400.360277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction 13.988459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45297E-03 rms(broyden)= 0.45232E-03
rms(prec ) = 0.50490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
12.0350 6.1338 3.2531 2.4543 2.0070 2.0070 1.5981 1.5981 1.4538 1.3589
1.3589 1.0216 1.0216 0.7071 0.7071 0.8095 0.8095 0.6760 0.5791 0.5791
0.0632 0.5479 0.5205 0.4152 0.4152 0.4232 0.3719 0.3686 0.1646 0.1656
0.1840 0.1773 0.1789 0.3295 0.3032 0.2980 0.2786 0.2718 0.2704 0.2627
0.2387 0.2429 0.2429 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.63961616
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399742.29601878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32407297
PAW double counting = 62077.00997181 -60456.56725261
entropy T*S EENTRO = 0.00230085
eigenvalues EBANDS = -2626.01206913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43313801 eV
energy without entropy = -417.43543886 energy(sigma->0) = -417.43390496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) :-0.1155151E-04 (-0.6046345E-07)
number of electron 674.0000015 magnetization 0.0005026
augmentation part 200.1689174 magnetization -0.0007685
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.186830 electrons x Angstroem
Tr[quadrupol] -14400.361845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction 13.976109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33890E-03 rms(broyden)= 0.33802E-03
rms(prec ) = 0.43526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
12.1798 8.8758 3.3497 2.3255 2.3255 2.0230 1.3360 1.3360 1.2251 0.8575
0.8575 0.9933 0.8715 0.8715 0.6991 0.6685 0.6685 0.5857 0.0869 0.4976
0.4785 0.4785 0.1658 0.1646 0.1820 0.1794 0.3751 0.3271 0.3271 0.3606
0.3446 0.3252 0.2974 0.2238 0.2754 0.2415 0.2460 0.2460 0.2551 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.62726768
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399742.32905825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32403468
PAW double counting = 62076.98146262 -60456.53885504
entropy T*S EENTRO = 0.00230401
eigenvalues EBANDS = -2625.96654600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43314956 eV
energy without entropy = -417.43545357 energy(sigma->0) = -417.43391756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3391
total energy-change (2. order) : 0.5249378E-05 (-0.4872016E-07)
number of electron 674.0000015 magnetization 0.0005026
augmentation part 200.1689174 magnetization -0.0007685
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.186724 electrons x Angstroem
Tr[quadrupol] -14400.336193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001020 eV
added-field ion interaction 13.411079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06223922
Ewald energy TEWEN = 349905.51560742
-Hartree energ DENC = -399742.37988073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32407035
PAW double counting = 62076.96566590 -60456.52318591
entropy T*S EENTRO = 0.00230401
eigenvalues EBANDS = -2625.35059788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43314431 eV
energy without entropy = -417.43544832 energy(sigma->0) = -417.43391231
--------------------------------------------------------------------------------------------------------
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 -74.0014 2 -74.0002 3 -74.0024 4 -73.9979 5 -73.9958
6 -73.9803 7 -73.9982 8 -73.9956 9 -73.9817 10 -73.9962
11 -73.9984 12 -73.9974 13 -73.9811 14 -73.9954 15 -73.9956
16 -73.9795 17 -74.5091 18 -74.5018 19 -74.5103 20 -74.4947
21 -74.5074 22 -74.4956 23 -74.5032 24 -74.4737 25 -74.5080
26 -74.5109 27 -74.4962 28 -74.4802 29 -74.5228 30 -74.5173
31 -74.4760 32 -74.5182 33 -74.4803 34 -74.4722 35 -74.4934
36 -74.4830 37 -74.4801 38 -74.4858 39 -74.4863 40 -74.4799
41 -74.4805 42 -74.4896 43 -74.4867 44 -74.4856 45 -74.4837
46 -74.4896 47 -74.4856 48 -74.4776 49 -74.0225 50 -73.9545
51 -74.2922 52 -73.9623 53 -73.9568 54 -73.9772 55 -73.9515
56 -73.9924 57 -73.9560 58 -73.9571 59 -73.9730 60 -73.9867
61 -73.9863 62 -73.9704 63 -73.9935 64 -73.9857 65 -41.4446
66 -41.2234 67 -40.0409 68 -40.7948 69 -78.0774 70 -77.3091
71 -75.8217 72 -76.0506 73 -94.2531
E-fermi : -0.3157 XC(G=0): -5.1680 alpha+bet : -5.3639
Fermi energy: -0.3157354334
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0743 1.00000
2 -22.4836 1.00000
3 -21.6542 1.00000
4 -20.4077 1.00000
5 -10.3836 1.00000
6 -10.1192 1.00000
7 -9.9408 1.00000
8 -9.6850 1.00000
9 -8.5845 1.00000
10 -8.1106 1.00000
11 -8.1053 1.00000
12 -8.1047 1.00000
13 -8.1017 1.00000
14 -8.0947 1.00000
15 -8.0942 1.00000
16 -7.7066 1.00000
17 -7.4544 1.00000
18 -7.4089 1.00000
19 -7.1951 1.00000
20 -7.1707 1.00000
21 -7.1666 1.00000
22 -7.1033 1.00000
23 -7.0279 1.00000
24 -7.0244 1.00000
25 -7.0235 1.00000
26 -7.0148 1.00000
27 -7.0126 1.00000
28 -7.0112 1.00000
29 -7.0096 1.00000
30 -7.0081 1.00000
31 -6.8358 1.00000
32 -6.5660 1.00000
33 -6.5625 1.00000
34 -6.5552 1.00000
35 -6.2732 1.00000
36 -6.2647 1.00000
37 -6.2640 1.00000
38 -6.2605 1.00000
39 -6.2593 1.00000
40 -6.2583 1.00000
41 -6.2573 1.00000
42 -6.2533 1.00000
43 -6.2532 1.00000
44 -6.2518 1.00000
45 -6.2509 1.00000
46 -6.2494 1.00000
47 -6.2469 1.00000
48 -6.2465 1.00000
49 -6.2426 1.00000
50 -6.1757 1.00000
51 -6.1611 1.00000
52 -6.1590 1.00000
53 -6.1416 1.00000
54 -6.1125 1.00000
55 -6.1039 1.00000
56 -6.1003 1.00000
57 -6.0975 1.00000
58 -6.0939 1.00000
59 -6.0906 1.00000
60 -6.0587 1.00000
61 -5.9394 1.00000
62 -5.9026 1.00000
63 -5.8987 1.00000
64 -5.8975 1.00000
65 -5.8924 1.00000
66 -5.8845 1.00000
67 -5.8123 1.00000
68 -5.7797 1.00000
69 -5.7762 1.00000
70 -5.7730 1.00000
71 -5.7708 1.00000
72 -5.7694 1.00000
73 -5.7225 1.00000
74 -5.4328 1.00000
75 -5.4251 1.00000
76 -5.4227 1.00000
77 -5.4214 1.00000
78 -5.4200 1.00000
79 -5.4175 1.00000
80 -5.3588 1.00000
81 -5.3364 1.00000
82 -5.3315 1.00000
83 -5.2772 1.00000
84 -5.2694 1.00000
85 -5.2660 1.00000
86 -5.2658 1.00000
87 -5.2650 1.00000
88 -5.2452 1.00000
89 -5.2306 1.00000
90 -5.2296 1.00000
91 -5.2259 1.00000
92 -5.2228 1.00000
93 -5.2181 1.00000
94 -5.2152 1.00000
95 -4.9513 1.00000
96 -4.8334 1.00000
97 -4.8212 1.00000
98 -4.8184 1.00000
99 -4.8143 1.00000
100 -4.8091 1.00000
101 -4.7859 1.00000
102 -4.7666 1.00000
103 -4.7654 1.00000
104 -4.7600 1.00000
105 -4.7583 1.00000
106 -4.7553 1.00000
107 -4.7545 1.00000
108 -4.7523 1.00000
109 -4.7483 1.00000
110 -4.7479 1.00000
111 -4.7446 1.00000
112 -4.7395 1.00000
113 -4.6997 1.00000
114 -4.6205 1.00000
115 -4.6153 1.00000
116 -4.6116 1.00000
117 -4.6087 1.00000
118 -4.6073 1.00000
119 -4.5431 1.00000
120 -4.3478 1.00000
121 -4.3370 1.00000
122 -4.3302 1.00000
123 -4.3265 1.00000
124 -4.3208 1.00000
125 -4.3187 1.00000
126 -4.3150 1.00000
127 -4.3122 1.00000
128 -4.3065 1.00000
129 -4.2514 1.00000
130 -4.2284 1.00000
131 -4.2226 1.00000
132 -4.2085 1.00000
133 -4.1771 1.00000
134 -4.1712 1.00000
135 -4.1617 1.00000
136 -4.1597 1.00000
137 -4.1562 1.00000
138 -4.1548 1.00000
139 -4.1251 1.00000
140 -4.0207 1.00000
141 -4.0129 1.00000
142 -4.0083 1.00000
143 -4.0055 1.00000
144 -4.0030 1.00000
145 -3.9981 1.00000
146 -3.9943 1.00000
147 -3.9908 1.00000
148 -3.9747 1.00000
149 -3.8865 1.00000
150 -3.8845 1.00000
151 -3.7880 1.00000
152 -3.7841 1.00000
153 -3.7800 1.00000
154 -3.7780 1.00000
155 -3.7736 1.00000
156 -3.7573 1.00000
157 -3.7038 1.00000
158 -3.6966 1.00000
159 -3.6930 1.00000
160 -3.5490 1.00000
161 -3.5338 1.00000
162 -3.5331 1.00000
163 -3.5305 1.00000
164 -3.5282 1.00000
165 -3.5195 1.00000
166 -3.4566 1.00000
167 -3.4443 1.00000
168 -3.4365 1.00000
169 -3.4343 1.00000
170 -3.4244 1.00000
171 -3.4192 1.00000
172 -3.4148 1.00000
173 -3.4128 1.00000
174 -3.3694 1.00000
175 -3.3658 1.00000
176 -3.3544 1.00000
177 -3.3462 1.00000
178 -3.3418 1.00000
179 -3.3400 1.00000
180 -3.3377 1.00000
181 -3.3364 1.00000
182 -3.3341 1.00000
183 -3.3324 1.00000
184 -3.3308 1.00000
185 -3.3303 1.00000
186 -3.3275 1.00000
187 -3.3233 1.00000
188 -3.3219 1.00000
189 -3.3166 1.00000
190 -3.3160 1.00000
191 -3.3131 1.00000
192 -3.3111 1.00000
193 -3.2969 1.00000
194 -3.2152 1.00000
195 -3.1982 1.00000
196 -3.1964 1.00000
197 -3.1898 1.00000
198 -3.1853 1.00000
199 -3.1843 1.00000
200 -3.1739 1.00000
201 -3.1378 1.00000
202 -3.1365 1.00000
203 -3.1262 1.00000
204 -3.1191 1.00000
205 -3.1148 1.00000
206 -3.0877 1.00000
207 -3.0806 1.00000
208 -3.0407 1.00000
209 -3.0382 1.00000
210 -3.0332 1.00000
211 -3.0136 1.00000
212 -3.0118 1.00000
213 -3.0080 1.00000
214 -2.9922 1.00000
215 -2.9696 1.00000
216 -2.9198 1.00000
217 -2.6976 1.00000
218 -2.6360 1.00000
219 -2.6311 1.00000
220 -2.6290 1.00000
221 -2.6283 1.00000
222 -2.6253 1.00000
223 -2.6193 1.00000
224 -2.5547 1.00000
225 -2.5530 1.00000
226 -2.5502 1.00000
227 -2.5479 1.00000
228 -2.5473 1.00000
229 -2.5438 1.00000
230 -2.5209 1.00000
231 -2.5171 1.00000
232 -2.5123 1.00000
233 -2.4469 1.00000
234 -2.4374 1.00000
235 -2.4125 1.00000
236 -2.3676 1.00000
237 -2.3631 1.00000
238 -2.3567 1.00000
239 -2.3554 1.00000
240 -2.3530 1.00000
241 -2.3426 1.00000
242 -2.2760 1.00000
243 -2.2598 1.00000
244 -2.2554 1.00000
245 -2.2514 1.00000
246 -2.2487 1.00000
247 -2.1561 1.00000
248 -1.9905 1.00000
249 -1.9831 1.00000
250 -1.9800 1.00000
251 -1.9611 1.00000
252 -1.9602 1.00000
253 -1.9585 1.00000
254 -1.9158 1.00000
255 -1.9012 1.00000
256 -1.8958 1.00000
257 -1.8849 1.00000
258 -1.8720 1.00000
259 -1.8681 1.00000
260 -1.8666 1.00000
261 -1.8653 1.00000
262 -1.8382 1.00000
263 -1.8357 1.00000
264 -1.8345 1.00000
265 -1.8321 1.00000
266 -1.8302 1.00000
267 -1.8258 1.00000
268 -1.7776 1.00000
269 -1.6864 1.00000
270 -1.6785 1.00000
271 -1.6772 1.00000
272 -1.6631 1.00000
273 -1.6471 1.00000
274 -1.6451 1.00000
275 -1.6058 1.00000
276 -1.5957 1.00000
277 -1.5901 1.00000
278 -1.5864 1.00000
279 -1.5703 1.00000
280 -1.5524 1.00000
281 -1.5424 1.00000
282 -1.5364 1.00000
283 -1.5322 1.00000
284 -1.5283 1.00000
285 -1.5269 1.00000
286 -1.5200 1.00000
287 -1.5057 1.00000
288 -1.3960 1.00000
289 -1.3955 1.00000
290 -1.3821 1.00000
291 -1.3797 1.00000
292 -1.3758 1.00000
293 -1.3741 1.00000
294 -1.3512 1.00000
295 -1.2810 1.00000
296 -1.2768 1.00000
297 -1.2647 1.00000
298 -1.0876 1.00000
299 -1.0823 1.00000
300 -1.0576 1.00000
301 -0.8876 1.00000
302 -0.8789 1.00000
303 -0.8578 1.00000
304 -0.8522 1.00000
305 -0.8496 1.00000
306 -0.8462 1.00000
307 -0.8023 1.00000
308 -0.7998 1.00000
309 -0.7703 1.00000
310 -0.6625 1.00000
311 -0.6562 1.00000
312 -0.6524 1.00000
313 -0.6468 1.00000
314 -0.6442 1.00000
315 -0.5791 1.00000
316 -0.5498 1.00000
317 -0.5403 1.00000
318 -0.4786 1.00002
319 -0.4546 1.00031
320 -0.4525 1.00038
321 -0.4451 1.00078
322 -0.3479 0.93847
323 -0.3378 0.83557
324 -0.2936 0.16257
325 -0.2905 0.12770
326 -0.2765 0.01410
327 -0.2751 0.00678
328 -0.2737 0.00027
329 -0.2714 -0.00910
330 -0.2712 -0.00973
331 -0.2678 -0.02038
332 -0.2651 -0.02646
333 -0.2646 -0.02730
334 -0.2630 -0.02985
335 -0.2443 -0.03069
336 -0.2277 -0.01601
337 -0.2249 -0.01380
338 -0.2223 -0.01191
339 -0.0740 -0.00000
340 -0.0696 -0.00000
341 -0.0575 -0.00000
342 -0.0499 -0.00000
343 -0.0474 -0.00000
344 -0.0443 -0.00000
345 -0.0408 -0.00000
346 -0.0405 -0.00000
347 -0.0231 -0.00000
348 -0.0217 -0.00000
349 -0.0174 -0.00000
350 -0.0138 -0.00000
351 -0.0113 -0.00000
352 -0.0087 -0.00000
353 0.1242 -0.00000
354 0.2485 -0.00000
355 0.2514 -0.00000
356 0.2570 -0.00000
357 0.2765 -0.00000
358 0.2778 -0.00000
359 0.2868 -0.00000
360 0.3869 -0.00000
361 0.6218 -0.00000
362 0.6260 -0.00000
363 0.6783 -0.00000
364 1.7365 0.00000
365 1.7380 0.00000
366 1.7398 0.00000
367 1.7421 0.00000
368 1.7433 0.00000
369 1.7438 0.00000
370 1.9275 0.00000
371 2.0221 0.00000
372 2.0489 0.00000
373 2.0593 0.00000
374 2.0731 0.00000
375 2.0767 0.00000
376 2.0845 0.00000
377 2.0906 0.00000
378 2.1759 0.00000
379 2.2533 0.00000
380 2.2584 0.00000
381 2.2652 0.00000
382 2.2750 0.00000
383 2.2815 0.00000
384 2.2955 0.00000
385 2.3393 0.00000
386 2.4100 0.00000
387 2.4196 0.00000
388 2.4531 0.00000
389 2.7538 0.00000
390 2.7602 0.00000
391 2.7662 0.00000
392 3.3618 0.00000
393 3.3857 0.00000
394 3.3901 0.00000
395 3.3978 0.00000
396 3.4130 0.00000
397 3.4980 0.00000
398 4.0909 0.00000
399 4.1898 0.00000
400 4.2682 0.00000
401 4.3678 0.00000
402 4.3924 0.00000
403 4.4606 0.00000
404 4.6705 0.00000
405 5.1388 0.00000
406 5.1845 0.00000
407 5.2118 0.00000
408 5.2268 0.00000
409 5.2545 0.00000
410 5.2688 0.00000
411 5.2798 0.00000
412 5.3510 0.00000
413 5.4624 0.00000
414 5.6166 0.00000
415 5.6507 0.00000
416 5.7241 0.00000
417 5.7480 0.00000
418 5.7791 0.00000
419 5.8071 0.00000
420 5.9309 0.00000
421 5.9748 0.00000
422 6.0703 0.00000
423 6.0891 0.00000
424 6.2146 0.00000
425 6.2582 0.00000
426 6.2996 0.00000
427 6.3265 0.00000
428 6.3678 0.00000
429 6.4003 0.00000
430 6.5377 0.00000
431 6.7138 0.00000
432 6.7982 0.00000
433 6.8209 0.00000
434 6.8698 0.00000
435 6.8950 0.00000
436 6.9480 0.00000
437 7.0328 0.00000
438 7.0561 0.00000
439 7.0672 0.00000
440 7.0757 0.00000
441 7.1896 0.00000
442 7.2733 0.00000
443 7.3054 0.00000
444 7.3915 0.00000
445 7.4348 0.00000
446 7.4733 0.00000
447 7.5099 0.00000
448 7.5462 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0742 1.00000
2 -22.4835 1.00000
3 -21.6540 1.00000
4 -20.4076 1.00000
5 -10.3833 1.00000
6 -10.1191 1.00000
7 -9.7007 1.00000
8 -9.6816 1.00000
9 -9.0177 1.00000
10 -8.4101 1.00000
11 -8.4066 1.00000
12 -8.3449 1.00000
13 -7.7511 1.00000
14 -7.6604 1.00000
15 -7.5183 1.00000
16 -7.5156 1.00000
17 -7.3874 1.00000
18 -7.2170 1.00000
19 -7.2046 1.00000
20 -7.1824 1.00000
21 -7.1760 1.00000
22 -7.1733 1.00000
23 -7.0189 1.00000
24 -6.9997 1.00000
25 -6.9467 1.00000
26 -6.9128 1.00000
27 -6.8411 1.00000
28 -6.8372 1.00000
29 -6.7970 1.00000
30 -6.7765 1.00000
31 -6.7686 1.00000
32 -6.6740 1.00000
33 -6.6623 1.00000
34 -6.6306 1.00000
35 -6.5598 1.00000
36 -6.5548 1.00000
37 -6.5406 1.00000
38 -6.4513 1.00000
39 -6.4392 1.00000
40 -6.4354 1.00000
41 -6.4161 1.00000
42 -6.4111 1.00000
43 -6.3114 1.00000
44 -6.3053 1.00000
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spin component 2
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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) -37.66845
E6 (eV) : -19.9022
E8 (eV) : -17.7662
% 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 385501.89307384737.36127************ -201.67478 339.05413 154.85145
Hartree395649.00139395053.71485************ -76.42823 225.19629 185.42185
E(xc) -2991.44446 -2992.18564 -3010.87844 -0.50691 0.42371 -0.19215
Local ************************799117.00153 250.33752 -556.69704 -350.76672
n-local 311.23124 310.42202 248.64886 -0.50210 0.71257 -0.92518
augment 3336.14987 3337.42354 3449.20461 1.35863 -0.89095 0.64092
Kinetic 9857.04109 9863.58142 10170.23458 27.47264 -7.62759 11.84784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63856 -39.57446 -26.56962 -0.00034 -0.01920 -0.03422
-------------------------------------------------------------------------------------
Total -63.83837 -63.50781 7.25441 0.05643 0.15192 0.84380
in kB -33.07191 -32.90066 3.75820 0.02923 0.07870 0.43713
external pressure = -20.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.805E+00 0.133E+00 0.287E+04 -.805E+00 -.129E+00 -.287E+04 -.337E-02 -.294E-02 -.108E+01 -.103E-03 0.302E-03 -.128E-02
0.495E+00 -.168E+00 0.105E+04 -.499E+00 0.149E+00 -.105E+04 0.662E-04 -.488E-02 -.281E+00 0.948E-03 0.950E-03 -.266E-02
-.173E+01 -.525E+00 0.105E+04 0.176E+01 0.530E+00 -.105E+04 -.870E-02 -.863E-03 -.264E+00 0.107E-02 -.394E-03 -.325E-02
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.817E-02 -.154E-01 -.229E+00 0.202E-02 0.575E-03 -.311E-02
0.253E+01 0.160E+00 0.105E+04 -.252E+01 -.173E+00 -.105E+04 0.339E-01 -.241E-01 -.155E+00 -.122E-02 0.938E-03 -.321E-02
0.257E+00 0.197E+01 0.105E+04 -.289E+00 -.195E+01 -.105E+04 0.160E-01 -.237E-01 -.275E+00 0.183E-02 -.390E-03 -.252E-02
0.301E+01 0.209E+01 0.105E+04 -.302E+01 -.207E+01 -.105E+04 -.104E-01 0.106E-01 -.173E+00 -.219E-03 -.723E-03 -.315E-02
0.796E-01 -.287E+00 0.105E+04 -.636E-01 0.320E+00 -.105E+04 0.106E-02 -.330E-01 -.272E+00 -.510E-03 0.924E-03 -.218E-02
-.118E+01 -.125E+00 0.105E+04 0.125E+01 0.174E+00 -.105E+04 0.186E-03 -.144E-01 -.267E+00 -.137E-02 -.407E-03 -.243E-02
-.269E+01 -.882E+00 0.106E+04 0.268E+01 0.910E+00 -.106E+04 0.169E-01 -.175E-01 -.285E+00 0.114E-02 -.145E-02 -.443E-02
-.694E+00 -.317E+01 0.106E+04 0.700E+00 0.315E+01 -.106E+04 0.636E-02 0.130E-01 -.298E+00 -.120E-02 0.162E-02 -.335E-02
0.184E+01 -.677E+00 0.106E+04 -.186E+01 0.667E+00 -.106E+04 -.185E-01 -.173E-01 -.180E+00 -.991E-03 -.142E-03 -.432E-02
0.188E+01 -.531E+00 0.105E+04 -.189E+01 0.476E+00 -.105E+04 0.566E-02 -.126E-01 -.276E+00 -.177E-02 0.204E-02 -.291E-02
-.282E+01 0.193E+01 0.105E+04 0.282E+01 -.191E+01 -.105E+04 0.250E-01 -.338E-01 -.306E+00 0.455E-03 -.191E-02 -.322E-02
-.345E+00 0.148E+01 0.105E+04 0.340E+00 -.146E+01 -.105E+04 0.172E-01 -.126E-01 -.279E+00 0.428E-03 -.322E-03 -.256E-02
0.766E+00 0.250E+01 0.106E+04 -.832E+00 -.246E+01 -.106E+04 0.107E-01 -.131E-01 -.282E+00 0.113E-02 -.227E-02 -.390E-02
-.145E+00 -.117E+01 0.105E+04 0.159E+00 0.118E+01 -.105E+04 -.103E-01 -.434E-02 -.285E+00 -.175E-02 0.948E-03 -.214E-02
0.166E+01 0.121E+02 -.759E+03 -.188E+01 -.120E+02 0.759E+03 0.227E+00 -.117E+00 0.126E+00 -.293E-03 -.190E-02 -.496E-02
0.111E+02 -.119E+02 -.772E+03 -.111E+02 0.118E+02 0.772E+03 0.208E-02 0.182E+00 0.195E+00 -.200E-02 0.182E-02 -.495E-02
0.153E+02 0.781E+01 -.786E+03 -.150E+02 -.765E+01 0.786E+03 -.268E+00 -.163E+00 0.657E-01 -.178E-02 -.785E-03 -.463E-02
0.591E+01 -.482E+01 -.779E+03 -.589E+01 0.482E+01 0.779E+03 -.250E-01 -.191E-02 0.444E+00 0.113E-04 0.958E-03 -.478E-02
-.213E+01 0.136E+02 -.775E+03 0.217E+01 -.136E+02 0.775E+03 -.473E-01 -.295E-01 0.532E+00 0.115E-02 -.206E-02 -.514E-02
-.648E+00 -.729E-01 -.788E+03 0.663E+00 0.722E-01 0.788E+03 -.105E-01 0.661E-02 0.466E+00 0.174E-02 0.735E-03 -.430E-02
0.406E+01 0.110E+02 -.777E+03 -.406E+01 -.110E+02 0.777E+03 -.346E-02 -.359E-02 0.442E+00 -.276E-04 -.942E-03 -.413E-02
0.473E+01 -.470E+01 -.781E+03 -.469E+01 0.469E+01 0.781E+03 -.451E-01 0.910E-02 0.530E+00 -.330E-03 0.130E-02 -.511E-02
-.106E+02 -.695E+01 -.779E+03 0.105E+02 0.694E+01 0.778E+03 0.946E-02 -.323E-02 0.454E+00 0.220E-02 0.103E-03 -.419E-02
-.127E+02 0.828E+01 -.756E+03 0.127E+02 -.835E+01 0.756E+03 0.181E-02 0.657E-01 0.542E+00 0.160E-02 -.265E-02 -.497E-02
-.637E+01 -.120E+02 -.751E+03 0.635E+01 0.120E+02 0.750E+03 0.192E-01 -.108E-01 0.417E+00 -.209E-03 0.901E-03 -.428E-02
-.332E+01 0.363E+01 -.778E+03 0.335E+01 -.366E+01 0.777E+03 -.335E-01 0.312E-01 0.534E+00 0.449E-03 -.148E-02 -.469E-02
-.512E+01 -.801E+01 -.784E+03 0.512E+01 0.800E+01 0.783E+03 -.765E-02 0.223E-01 0.457E+00 0.255E-03 0.211E-02 -.356E-02
0.192E+01 0.146E+01 -.783E+03 -.195E+01 -.143E+01 0.782E+03 0.361E-01 -.353E-01 0.525E+00 -.139E-02 0.145E-03 -.418E-02
0.987E+00 -.129E+02 -.774E+03 -.105E+01 0.129E+02 0.773E+03 0.626E-01 -.138E-01 0.547E+00 -.167E-02 0.275E-02 -.451E-02
-.394E+01 0.403E+01 -.791E+03 0.392E+01 -.404E+01 0.791E+03 0.135E-01 0.888E-02 0.381E+00 0.276E-03 -.101E-02 -.515E-02
-.385E+02 0.205E+02 -.243E+04 0.390E+02 -.206E+02 0.243E+04 -.513E+00 0.578E-01 0.821E+00 0.501E-03 -.843E-03 -.123E-02
0.439E+01 0.778E+02 -.256E+04 -.419E+01 -.782E+02 0.256E+04 -.205E+00 0.356E+00 0.975E+00 -.121E-03 -.196E-02 -.214E-02
0.584E+02 0.189E+02 -.244E+04 -.586E+02 -.191E+02 0.244E+04 0.106E+00 0.108E+00 0.200E+01 -.132E-02 -.386E-03 -.117E-02
-.314E+02 0.522E+02 -.260E+04 0.314E+02 -.522E+02 0.260E+04 -.161E-02 0.186E-01 0.693E+00 0.954E-03 -.178E-02 -.271E-02
0.105E+02 -.816E+02 -.253E+04 -.103E+02 0.820E+02 0.253E+04 -.193E+00 -.405E+00 0.809E+00 -.828E-03 0.190E-02 -.181E-02
0.486E+01 -.211E+02 -.263E+04 -.488E+01 0.211E+02 0.263E+04 0.155E-01 0.121E-01 0.926E+00 -.341E-03 0.871E-03 -.309E-02
0.422E+02 -.473E+02 -.259E+04 -.423E+02 0.475E+02 0.259E+04 0.144E+00 -.250E+00 0.733E+00 -.109E-02 0.137E-02 -.257E-02
0.147E+01 0.117E+02 -.263E+04 -.146E+01 -.117E+02 0.263E+04 -.627E-02 0.236E-01 0.942E+00 0.279E-03 -.353E-03 -.291E-02
0.321E+02 0.406E+02 -.260E+04 -.323E+02 -.410E+02 0.260E+04 0.204E+00 0.377E+00 0.120E+01 -.103E-02 -.104E-02 -.221E-02
0.357E+02 0.668E+01 -.260E+04 -.361E+02 -.666E+01 0.260E+04 0.391E+00 -.191E-01 0.106E+01 -.576E-03 -.384E-03 -.234E-02
-.611E+01 0.164E+02 -.263E+04 0.610E+01 -.164E+02 0.263E+04 0.487E-02 -.424E-02 0.973E+00 0.222E-03 -.799E-03 -.291E-02
-.521E+02 0.987E+01 -.258E+04 0.522E+02 -.986E+01 0.258E+04 -.553E-01 -.803E-02 0.826E+00 0.146E-02 -.853E-03 -.207E-02
-.548E+01 0.272E+01 -.263E+04 0.548E+01 -.279E+01 0.263E+04 -.185E-02 0.689E-01 0.983E+00 0.399E-03 0.328E-03 -.208E-02
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.553E+02 0.257E+04 -.579E-03 0.303E-01 0.564E+00 0.103E-02 0.144E-02 -.139E-02
-.778E+00 -.311E+02 -.262E+04 0.807E+00 0.311E+02 0.262E+04 -.265E-01 0.290E-01 0.953E+00 -.332E-03 0.160E-02 -.242E-02
-.105E+02 -.205E+02 -.262E+04 0.104E+02 0.205E+02 0.262E+04 0.375E-01 -.903E-03 0.977E+00 0.904E-03 0.914E-03 -.220E-02
-.451E+02 0.915E+02 -.271E+03 0.490E+02 -.988E+02 0.269E+03 -.373E+01 0.718E+01 0.156E+01 0.148E-04 -.547E-04 0.396E-03
-.459E+02 -.652E+02 -.246E+03 0.497E+02 0.711E+02 0.242E+03 -.364E+01 -.562E+01 0.454E+01 0.196E-04 -.245E-04 0.399E-03
-.355E+02 0.615E+00 -.315E+03 0.423E+02 -.198E+00 0.317E+03 -.690E+01 -.410E+00 -.194E+01 0.347E-04 -.440E-04 0.388E-03
0.561E+02 -.769E+02 -.326E+03 -.600E+02 0.841E+02 0.328E+03 0.384E+01 -.714E+01 -.169E+01 -.105E-03 0.560E-04 0.366E-03
0.661E+01 0.297E+02 -.167E+04 -.360E+02 -.230E+02 0.170E+04 0.289E+02 -.675E+01 -.254E+02 0.218E-03 -.187E-03 0.255E-02
0.140E+03 0.639E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.373E+02 0.571E+01 -.359E-03 -.384E-03 0.226E-02
-.324E+03 0.343E+02 -.144E+04 0.372E+03 -.375E+02 0.144E+04 -.485E+02 0.367E+01 0.690E+01 -.430E-04 -.177E-03 0.150E-02
0.136E+03 -.238E+03 -.143E+04 -.158E+03 0.278E+03 0.145E+04 0.223E+02 -.395E+02 -.206E+02 -.771E-04 -.412E-04 0.111E-02
0.961E+02 0.160E+03 -.145E+04 -.101E+03 -.170E+03 0.146E+04 0.541E+01 0.818E+01 -.181E+01 -.105E-03 -.349E-03 0.135E-02
-----------------------------------------------------------------------------------------------
-.140E+02 0.297E+01 0.334E+02 -.313E-12 0.000E+00 -.637E-11 0.140E+02 -.297E+01 -.333E+02 -.317E-03 -.119E-02 -.162E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08699 6.40129 29.04736 -0.007200 0.006917 -0.165808
9.70124 8.80146 29.04732 -0.001382 -0.003861 -0.168266
8.31551 6.40128 29.04744 0.004903 0.007172 -0.164370
6.92951 8.80159 29.04670 -0.002532 0.004125 -0.195171
12.47268 4.00065 29.04735 -0.007885 -0.002677 -0.155527
11.08652 1.60014 29.04656 -0.017341 -0.003624 -0.193780
9.70121 4.00073 29.04671 -0.001848 -0.002341 -0.192614
2.77170 1.60029 29.04732 -0.008294 0.001325 -0.159333
15.24467 8.80212 29.04678 -0.002783 0.018628 -0.187701
13.85875 6.40158 29.04737 -0.004720 0.012069 -0.156397
12.47300 8.80163 29.04673 0.000484 0.004689 -0.189707
5.54373 6.40150 29.04748 0.000600 0.011191 -0.156516
8.31588 1.60016 29.04664 0.013714 -0.004905 -0.193232
6.92985 4.00072 29.04745 0.007561 -0.000059 -0.157775
5.54395 1.60019 29.04738 0.005676 -0.004213 -0.157190
4.15779 4.00081 29.04687 -0.003638 0.002133 -0.174066
12.47275 7.20059 2.26767 -0.003128 -0.022402 0.122660
11.08742 4.80110 2.26751 0.013807 0.003971 0.116253
9.70127 7.20100 2.26881 0.002931 -0.008175 0.164053
2.77313 4.79970 2.27058 0.037808 -0.036018 0.223914
11.08662 9.60145 2.26754 -0.014480 -0.005983 0.118248
4.15723 2.40172 2.27009 -0.016777 0.035164 0.207306
2.77239 0.00007 2.26727 0.016469 0.000774 0.107321
1.38817 2.40149 2.26904 0.073559 0.034311 0.170903
8.31553 4.80126 2.26730 0.005750 0.008806 0.107645
6.92990 7.20113 2.26742 0.011196 -0.003345 0.114507
5.54220 4.79998 2.26962 -0.041960 -0.027579 0.186195
4.15771 7.19928 2.26828 -0.001422 -0.065444 0.141315
9.70172 2.39966 2.26743 0.019418 -0.021722 0.114435
8.31581 0.00039 2.26748 0.012178 0.007257 0.114318
6.92791 2.40103 2.26811 -0.053430 0.018592 0.135078
11.08695 0.00045 2.26720 0.002644 0.011002 0.102340
5.53394 3.19819 4.53542 0.004685 0.002637 0.036379
4.15996 5.58845 4.54141 0.002874 0.002068 0.043537
2.78499 3.20194 4.54959 -0.001983 -0.001229 0.039546
12.47358 5.59678 4.52344 0.000975 -0.002732 0.050321
6.93563 0.79645 4.51691 -0.000328 0.005142 0.046522
11.09154 7.99618 4.52106 0.005871 0.006376 0.039659
4.15914 0.79113 4.52095 0.000713 0.006286 0.050987
13.86406 7.99715 4.51605 0.001846 0.000858 0.046025
9.70281 5.59316 4.52451 0.000325 -0.008766 0.039046
8.32193 3.18920 4.51079 -0.005716 -0.000085 0.046974
6.93402 5.60007 4.51739 -0.002616 -0.006661 0.048656
11.09205 3.19309 4.51670 -0.002146 -0.001947 0.049620
8.31585 7.99598 4.52249 -0.007969 0.005352 0.040068
1.38594 0.79739 4.51612 -0.001182 0.002527 0.044519
5.54211 7.99999 4.51384 -0.002563 -0.000796 0.046591
9.70380 0.79461 4.52736 0.001828 0.003960 0.037607
6.95749 3.98622 6.78204 -0.009392 0.007400 0.004456
5.55668 1.56527 6.81318 -0.006550 0.014653 0.001554
4.15990 3.98141 6.88259 0.004379 -0.002736 -0.106542
8.32314 1.58487 6.83345 -0.000028 0.003708 -0.008569
5.55924 6.40849 6.81150 -0.006642 -0.020508 0.008482
15.24854 8.79117 6.82656 0.002950 0.006283 -0.017451
13.85142 6.40475 6.81968 0.006921 -0.011364 -0.007512
12.47887 8.78770 6.82373 -0.003296 0.000175 -0.018635
2.76639 1.56643 6.81576 0.008191 0.014923 -0.000042
12.45491 3.99078 6.81977 0.014896 -0.001854 -0.008109
11.08931 1.58734 6.82617 -0.006455 -0.003418 -0.011645
9.70858 3.98801 6.82846 -0.005964 0.003103 -0.013827
9.70536 8.78238 6.82492 -0.004658 0.001003 -0.017824
8.32346 6.39089 6.83726 -0.005857 -0.006410 0.003739
6.93304 8.78817 6.82306 0.001593 -0.002240 -0.019846
11.08708 6.39080 6.82746 -0.001528 -0.001223 -0.018234
7.22142 3.38314 9.60967 0.143214 -0.092646 -0.076350
7.22002 4.89649 9.24332 0.227849 0.245451 -0.417802
5.17945 4.14027 9.39003 -0.161585 0.008745 -0.115071
3.78594 4.90566 9.32151 -0.040909 0.020749 0.040456
6.76605 4.22938 9.80354 -0.560816 -0.096956 -1.345956
4.21509 4.05115 9.11806 -0.141029 -0.031985 0.054576
8.47975 4.47333 11.73468 0.226618 0.449971 0.218030
6.44215 5.71897 12.50726 0.048173 0.759741 -0.262140
7.04373 4.53447 11.94371 0.235436 -1.253332 1.949166
-----------------------------------------------------------------------------------
total drift: 0.000841 0.000546 -0.001116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1015924983 eV
energy without entropy= -455.1038965033 energy(sigma->0) = -455.10236050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.797
5 0.376 0.217 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.796
8 0.376 0.217 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.797
12 0.376 0.217 7.204 7.796
13 0.376 0.216 7.205 7.798
14 0.376 0.217 7.204 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.842
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 7.841
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 0.276 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.198 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.196 7.841
30 0.367 0.277 7.197 7.840
31 0.366 0.275 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.194 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.378 0.223 7.215 7.817
50 0.375 0.213 7.210 7.799
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.616 0.351 2.118
66 1.148 0.633 0.350 2.132
67 1.136 0.717 0.334 2.187
68 1.168 0.623 0.350 2.141
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.525 0.693 0.116 1.334
--------------------------------------------------
tot 29.46 21.53 462.36 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6702.408
User time (sec): 5244.814
System time (sec): 1457.594
Elapsed time (sec): 6704.231
Maximum memory used (kb): 218520.
Average memory used (kb): N/A
Minor page faults: 283108
Major page faults: 0
Voluntary context switches: 3207