./iterations/neb1_max1_image03_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.24 22:48:16
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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.80
6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.80
11 0.665 0.916 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 0.166 0.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.79 5 2.80 10 2.80
21 0.499 0.999 0.079- 37 2.77 38 2.77 23 2.77 39 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 31 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 19 2.77 29 2.77 31 2.77 18 2.77 26 2.77
27 2.77 7 2.79 14 2.79 3 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.77 3 2.79 12 2.79 4 2.79
27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.79 12 2.79 9 2.79
29 0.749 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.749 0.999 0.078- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 9 2.79 11 2.79
31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.79
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.77 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.77 43 2.77 39 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 32 2.77 46 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 49 2.80 50 2.80 35 2.80
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 49 2.77 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.499 0.360 0.323- 69 0.98 66 1.56 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.99 65 1.56 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 1.00 68 1.58 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.320- 70 0.98 67 1.58 51 2.67
69 0.407 0.441 0.330- 65 0.98 66 0.99
70 0.163 0.444 0.316- 68 0.98 67 1.00
71 0.552 0.456 0.404-
72 0.295 0.587 0.421-
73 0.421 0.456 0.412-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665058660 0.665751070 0.999863220
0.415207400 0.915606880 0.999800230
0.415194310 0.665784370 0.999831280
0.165098250 0.915797150 0.999695640
0.915187200 0.415653720 0.000059050
0.915111210 0.165772780 0.999838210
0.665248640 0.415622710 0.999771400
0.165153330 0.165801680 0.000105900
0.914984780 0.915837880 0.999698850
0.915036520 0.665706880 0.999906160
0.665141400 0.915663690 0.999764330
0.165060710 0.665771230 0.999803940
0.665292840 0.165566030 0.999809240
0.415207330 0.415582820 0.999800280
0.415156570 0.165589600 0.000015580
0.165096060 0.415596440 0.000046200
0.748620060 0.748788280 0.078524220
0.748714350 0.498955440 0.078547460
0.498681980 0.748878740 0.078601090
0.998945540 0.498748440 0.078917570
0.498553540 0.998848790 0.078550770
0.248516930 0.249285500 0.079052090
0.248736470 0.999060600 0.078483960
0.999147920 0.249365090 0.078890450
0.498692180 0.498867080 0.078335120
0.248590670 0.749066660 0.078327630
0.248529490 0.498835620 0.078560290
0.998641500 0.748706430 0.078387280
0.748803590 0.248937380 0.078511830
0.748501730 0.999086020 0.078483870
0.498188370 0.249053180 0.078535580
0.998517230 0.999355330 0.078356460
0.331010530 0.332344760 0.156726500
0.082388940 0.581681760 0.156684650
0.083080240 0.332792790 0.157685210
0.832051160 0.581883490 0.156371580
0.582250250 0.082166030 0.156160800
0.582442300 0.831910600 0.156219500
0.332265760 0.081569700 0.156407180
0.832302080 0.832329110 0.155931570
0.582550930 0.581468500 0.156224360
0.582935120 0.331243010 0.155727400
0.332280100 0.582637170 0.155720360
0.832977820 0.331561530 0.156150060
0.331922160 0.832272840 0.156081050
0.082075710 0.082488180 0.156181880
0.081483820 0.832958340 0.155641110
0.832332900 0.082141440 0.156316620
0.416846660 0.414754430 0.233337610
0.417072600 0.162836630 0.235304280
0.164073960 0.415255030 0.237637650
0.666299120 0.164371050 0.235687420
0.165376960 0.667661740 0.234390270
0.915592680 0.915369260 0.235404610
0.913514420 0.666970760 0.235119690
0.665860980 0.914833680 0.235446210
0.166026560 0.163050000 0.235707360
0.913720960 0.415117790 0.235693490
0.915789500 0.164724470 0.235603500
0.666414300 0.414751360 0.235371840
0.416102590 0.914370690 0.235534770
0.416292430 0.665508790 0.235484550
0.165896520 0.915022020 0.235299410
0.665409970 0.665064640 0.235597040
0.498702760 0.359685860 0.323150520
0.411651080 0.520055400 0.315723320
0.251792860 0.444628980 0.321869010
0.088532200 0.541056190 0.319530710
0.407124890 0.441083640 0.329813710
0.163356780 0.443893960 0.316157930
0.551657160 0.455623370 0.404348220
0.294677280 0.586725620 0.421462280
0.421412360 0.455511290 0.412000980
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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 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)
0.66505866 0.66575107 0.99986322
0.41520740 0.91560688 0.99980023
0.41519431 0.66578437 0.99983128
0.16509825 0.91579715 0.99969564
0.91518720 0.41565372 0.00005905
0.91511121 0.16577278 0.99983821
0.66524864 0.41562271 0.99977140
0.16515333 0.16580168 0.00010590
0.91498478 0.91583788 0.99969885
0.91503652 0.66570688 0.99990616
0.66514140 0.91566369 0.99976433
0.16506071 0.66577123 0.99980394
0.66529284 0.16556603 0.99980924
0.41520733 0.41558282 0.99980028
0.41515657 0.16558960 0.00001558
0.16509606 0.41559644 0.00004620
0.74862006 0.74878828 0.07852422
0.74871435 0.49895544 0.07854746
0.49868198 0.74887874 0.07860109
0.99894554 0.49874844 0.07891757
0.49855354 0.99884879 0.07855077
0.24851693 0.24928550 0.07905209
0.24873647 0.99906060 0.07848396
0.99914792 0.24936509 0.07889045
0.49869218 0.49886708 0.07833512
0.24859067 0.74906666 0.07832763
0.24852949 0.49883562 0.07856029
0.99864150 0.74870643 0.07838728
0.74880359 0.24893738 0.07851183
0.74850173 0.99908602 0.07848387
0.49818837 0.24905318 0.07853558
0.99851723 0.99935533 0.07835646
0.33101053 0.33234476 0.15672650
0.08238894 0.58168176 0.15668465
0.08308024 0.33279279 0.15768521
0.83205116 0.58188349 0.15637158
0.58225025 0.08216603 0.15616080
0.58244230 0.83191060 0.15621950
0.33226576 0.08156970 0.15640718
0.83230208 0.83232911 0.15593157
0.58255093 0.58146850 0.15622436
0.58293512 0.33124301 0.15572740
0.33228010 0.58263717 0.15572036
0.83297782 0.33156153 0.15615006
0.33192216 0.83227284 0.15608105
0.08207571 0.08248818 0.15618188
0.08148382 0.83295834 0.15564111
0.83233290 0.08214144 0.15631662
0.41684666 0.41475443 0.23333761
0.41707260 0.16283663 0.23530428
0.16407396 0.41525503 0.23763765
0.66629912 0.16437105 0.23568742
0.16537696 0.66766174 0.23439027
0.91559268 0.91536926 0.23540461
0.91351442 0.66697076 0.23511969
0.66586098 0.91483368 0.23544621
0.16602656 0.16305000 0.23570736
0.91372096 0.41511779 0.23569349
0.91578950 0.16472447 0.23560350
0.66641430 0.41475136 0.23537184
0.41610259 0.91437069 0.23553477
0.41629243 0.66550879 0.23548455
0.16589652 0.91502202 0.23529941
0.66540997 0.66506464 0.23559704
0.49870276 0.35968586 0.32315052
0.41165108 0.52005540 0.31572332
0.25179286 0.44462898 0.32186901
0.08853220 0.54105619 0.31953071
0.40712489 0.44108364 0.32981371
0.16335678 0.44389396 0.31615793
0.55165716 0.45562337 0.40434822
0.29467728 0.58672562 0.42146228
0.42141236 0.45551129 0.41200098
position of ions in cartesian coordinates (Angst):
11.06399641 6.39223348 29.04843657
9.67898367 8.79123327 29.04660656
8.29395999 6.39255322 29.04750864
6.90710333 8.79306016 29.04356797
12.45074435 3.99091454 0.00171554
11.06469940 1.59167347 29.04770997
9.67952868 3.99061680 29.04576898
2.75015172 1.59195095 0.00307665
15.22124595 8.79345123 29.04366123
13.83523093 6.39180919 29.04968408
12.45029181 8.79177873 29.04556358
5.52068098 6.39242705 29.04671434
8.29384205 1.58968835 29.04686832
6.90712459 3.99023379 29.04660801
5.52073694 1.58991466 0.00045264
4.13424150 3.99036457 0.00134222
12.45074589 7.18951832 2.28131786
11.06685545 4.79073908 2.28199304
9.68020889 7.19038688 2.28355112
13.83999609 4.78875157 2.29274563
11.06448133 9.59048354 2.28208920
4.13718397 2.39352393 2.29665376
8.29595866 9.59251725 2.28014821
12.45979577 2.39428812 2.29195773
8.29439488 4.78989069 2.27582405
6.90851332 7.19219120 2.27560645
5.52069180 4.78958863 2.28236578
15.22225481 7.18873244 2.27733943
9.68188227 2.39018145 2.28095790
13.83694694 9.59276132 2.28014560
6.90397836 2.39129331 2.28164790
16.61033665 9.59534711 2.27644403
5.51221710 3.19102049 4.55328259
4.13796159 5.58503890 4.55206675
2.76592244 3.19532226 4.58113543
12.45050980 5.58697582 4.54297131
6.91083346 0.78892017 4.53684764
11.06913412 7.98762035 4.53855302
4.13597474 0.78319449 4.54400558
13.84162446 7.99163869 4.53018796
9.68202527 5.58299128 4.53869421
8.29917229 3.18044199 4.52425633
6.91377611 5.59421230 4.52405180
11.07313636 3.18350027 4.53653562
8.29365049 7.99109841 4.53453071
1.36723426 0.79201331 4.53746007
5.52086573 7.99768026 4.52174940
9.68333843 0.78868407 4.54137459
6.92070754 3.98227998 6.77902000
5.52671883 1.56348192 6.83615650
4.12101699 3.98708651 6.90394652
8.29837427 1.57821471 6.84728764
5.53466716 6.41057885 6.80960231
15.22538791 8.78895175 6.83907133
13.82536182 6.40394438 6.83079372
12.45366861 8.78380936 6.84027991
2.74457934 1.56553060 6.84786695
12.43151740 3.98576879 6.84746399
11.06640828 1.58160808 6.84484956
9.68762195 3.98225050 6.83811928
9.68205579 8.77936395 6.84285279
8.30460707 6.38990722 6.84139378
6.91165678 8.78561772 6.83601502
11.06408616 6.38564270 6.84466189
7.52296807 3.45353707 9.38830152
7.44683531 4.99333113 9.17252345
5.25638067 4.26912157 9.35107056
3.98086549 5.19497099 9.28313731
6.95887791 4.23508086 9.58188325
4.27182416 4.26206425 9.18514992
8.64189297 4.37468461 11.74729042
6.51954153 5.63346771 12.24449511
7.19726061 4.37360847 11.96962154
--------------------------------------------------------------------------------------------------------
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 4717 (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) : 0.4216046E+04 (-0.2538260E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.529768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010984 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121811
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400512.64601628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58949481
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00002877
eigenvalues EBANDS = 2460.40920259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.04604711 eV
energy without entropy = 4216.04601834 energy(sigma->0) = 4216.04603752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4322128E+04 (-0.3923735E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.529768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010984 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121811
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400512.64601628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58949481
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00392774
eigenvalues EBANDS = -1861.72231395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.08157046 eV
energy without entropy = -106.08549820 energy(sigma->0) = -106.08287970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3210377E+03 (-0.3003319E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.529768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010984 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121811
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400512.64601628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58949481
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01375326
eigenvalues EBANDS = -2182.76981380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.11924478 eV
energy without entropy = -427.13299805 energy(sigma->0) = -427.12382921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8508605E+01 (-0.8403333E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.529768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010984 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121811
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400512.64601628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58949481
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01463247
eigenvalues EBANDS = -2191.27929774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.62784952 eV
energy without entropy = -435.64248199 energy(sigma->0) = -435.63272701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2966817E+00 (-0.2959554E+00)
number of electron 674.0000006 magnetization 69.8777112
augmentation part 188.3492671 magnetization 53.6247069
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.529768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99586E+01 rms(broyden)= 0.99582E+01
rms(prec ) = 0.10034E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64121811
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400512.64601628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58949481
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01453060
eigenvalues EBANDS = -2191.57587757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.92453122 eV
energy without entropy = -435.93906182 energy(sigma->0) = -435.92937475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.4647356E+02 (-0.1080626E+02)
number of electron 674.0000007 magnetization 67.2137511
augmentation part 199.6348068 magnetization 50.8522872
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.874009 electrons x Angstroem
Tr[quadrupol] -14387.678368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022348 eV
added-field ion interaction 44.272176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73181E+01 rms(broyden)= 0.73173E+01
rms(prec ) = 0.78700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.90202981
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399652.23444580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29888921
PAW double counting = 52078.34995359 -50370.34440643
entropy T*S EENTRO = 0.00648963
eigenvalues EBANDS = -2964.62967822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45097281 eV
energy without entropy = -389.45746243 energy(sigma->0) = -389.45313602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.4286373E+03 (-0.4503395E+02)
number of electron 674.0000006 magnetization 65.7242618
augmentation part 180.9714584 magnetization 45.8901261
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.838255 electrons x Angstroem
Tr[quadrupol] -14389.858920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.368041 eV
added-field ion interaction -489.206047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14965E+02 rms(broyden)= 0.14964E+02
rms(prec ) = 0.20269E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5898
1.0330 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 863.07811481
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400565.45015254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.72754085
PAW double counting = 55832.28472343 -54155.49618992
entropy T*S EENTRO = 0.00087861
eigenvalues EBANDS = -1905.43340355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.08829291 eV
energy without entropy = -818.08917153 energy(sigma->0) = -818.08858578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.3225573E+03 (-0.1166651E+02)
number of electron 674.0000006 magnetization 62.7738194
augmentation part 195.7263400 magnetization 50.7255676
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.257789 electrons x Angstroem
Tr[quadrupol] -14404.787882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.149134 eV
added-field ion interaction 121.102821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90197E+01 rms(broyden)= 0.90194E+01
rms(prec ) = 0.10189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
1.3890 0.3367 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1474.60589003
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400270.69563840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.17755471
PAW double counting = 57711.14427594 -56058.31223092
entropy T*S EENTRO = -0.01114948
eigenvalues EBANDS = -2464.63984971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.53095241 eV
energy without entropy = -495.51980294 energy(sigma->0) = -495.52723592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.8514379E+02 (-0.6812646E+01)
number of electron 674.0000007 magnetization 60.1988829
augmentation part 200.3640430 magnetization 48.3092026
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.204214 electrons x Angstroem
Tr[quadrupol] -14379.845743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -9.125670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55438E+01 rms(broyden)= 0.55435E+01
rms(prec ) = 0.73435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.7299 0.6174 0.3765 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52531245
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399612.21084227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31329669
PAW double counting = 60599.39623382 -58978.10788895
entropy T*S EENTRO = -0.02450812
eigenvalues EBANDS = -2881.47895694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38715791 eV
energy without entropy = -410.36264980 energy(sigma->0) = -410.37898854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.2123194E+02 (-0.4014536E+01)
number of electron 674.0000007 magnetization 58.5651690
augmentation part 200.2989184 magnetization 43.4407137
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.980810 electrons x Angstroem
Tr[quadrupol] -14403.149793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.114787 eV
added-field ion interaction -76.696177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41660E+01 rms(broyden)= 0.41659E+01
rms(prec ) = 0.58063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
1.8926 0.5199 0.5199 0.3845 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.84123847
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400168.24606034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45840399
PAW double counting = 61295.10831700 -59668.81831216
entropy T*S EENTRO = 0.00081997
eigenvalues EBANDS = -2243.69982375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15522140 eV
energy without entropy = -389.15604137 energy(sigma->0) = -389.15549473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.6401488E+01 (-0.2031928E+01)
number of electron 674.0000007 magnetization 56.6902115
augmentation part 200.3586575 magnetization 40.2535587
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.584320 electrons x Angstroem
Tr[quadrupol] -14415.636986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009989 eV
added-field ion interaction -19.137842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40218E+01 rms(broyden)= 0.40211E+01
rms(prec ) = 0.50927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
2.1763 0.6723 0.4331 0.4331 0.1229 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.50437153
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400389.09811929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22470941
PAW double counting = 61788.73466643 -60164.19706789
entropy T*S EENTRO = -0.01557078
eigenvalues EBANDS = -2074.10691848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75373367 eV
energy without entropy = -382.73816289 energy(sigma->0) = -382.74854341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.5755838E+01 (-0.6520004E+00)
number of electron 674.0000007 magnetization 55.7724499
augmentation part 200.4998519 magnetization 40.2364694
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.157288 electrons x Angstroem
Tr[quadrupol] -14408.353020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction 5.620845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27416E+01 rms(broyden)= 0.27414E+01
rms(prec ) = 0.34409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
2.0626 0.6367 0.6367 0.4302 0.4302 0.1225 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27232316
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400237.10320018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70701383
PAW double counting = 62552.68683544 -60936.87873481
entropy T*S EENTRO = -0.00191311
eigenvalues EBANDS = -2233.88041552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.99789579 eV
energy without entropy = -376.99598268 energy(sigma->0) = -376.99725809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.1958531E+01 (-0.3197207E+00)
number of electron 674.0000007 magnetization 55.0561433
augmentation part 200.9932877 magnetization 39.1659635
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.526988 electrons x Angstroem
Tr[quadrupol] -14401.009218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008125 eV
added-field ion interaction 17.260101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22130E+01 rms(broyden)= 0.22129E+01
rms(prec ) = 0.28157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.0613 0.6224 0.6224 0.4653 0.4653 0.1226 0.3000 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.90417828
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400068.34459466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79548161
PAW double counting = 62203.55134729 -60585.27213325
entropy T*S EENTRO = -0.00444211
eigenvalues EBANDS = -2414.86939742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.03936485 eV
energy without entropy = -375.03492274 energy(sigma->0) = -375.03788415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.2929766E+00 (-0.1347831E+00)
number of electron 674.0000007 magnetization 53.5273628
augmentation part 201.0748840 magnetization 37.8475368
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.638222 electrons x Angstroem
Tr[quadrupol] -14396.347330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011917 eV
added-field ion interaction 18.999026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13318E+01 rms(broyden)= 0.13318E+01
rms(prec ) = 0.15123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
2.1069 0.7964 0.7964 0.5474 0.4100 0.4100 0.1225 0.2528 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63931166
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399975.43884459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.53325211
PAW double counting = 62171.07279164 -60552.64842393
entropy T*S EENTRO = -0.01318611
eigenvalues EBANDS = -2507.09148447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.74638829 eV
energy without entropy = -374.73320218 energy(sigma->0) = -374.74199292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.4456570E+01 (-0.1142859E+00)
number of electron 674.0000007 magnetization 51.2688677
augmentation part 201.1506286 magnetization 35.5751428
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.745972 electrons x Angstroem
Tr[quadrupol] -14391.235060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016280 eV
added-field ion interaction 22.206617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13256E+01 rms(broyden)= 0.13255E+01
rms(prec ) = 0.15113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
2.0635 0.8538 0.8538 0.6110 0.6110 0.3823 0.3823 0.1225 0.2450 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.84253927
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399887.46637816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.88714602
PAW double counting = 62324.98499808 -60707.92650614
entropy T*S EENTRO = -0.01035227
eigenvalues EBANDS = -2597.71460047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.20295828 eV
energy without entropy = -379.19260601 energy(sigma->0) = -379.19950752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.4609943E+01 (-0.1324797E+00)
number of electron 674.0000007 magnetization 48.9737351
augmentation part 200.7019718 magnetization 33.6181599
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.740824 electrons x Angstroem
Tr[quadrupol] -14392.057429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016056 eV
added-field ion interaction 24.263709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12536E+01 rms(broyden)= 0.12536E+01
rms(prec ) = 0.14768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
1.7493 1.2187 0.9800 0.8088 0.8088 0.3980 0.3980 0.1225 0.3227 0.2518
0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.89985572
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399933.76015293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.21196542
PAW double counting = 62345.90794612 -60727.11552791
entropy T*S EENTRO = -0.01591674
eigenvalues EBANDS = -2557.14126657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81290149 eV
energy without entropy = -383.79698475 energy(sigma->0) = -383.80759591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.4187020E+01 (-0.1647657E+00)
number of electron 674.0000007 magnetization 46.6246646
augmentation part 200.2364238 magnetization 31.4924061
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.612953 electrons x Angstroem
Tr[quadrupol] -14394.911072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010992 eV
added-field ion interaction 20.075645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85434E+00 rms(broyden)= 0.85431E+00
rms(prec ) = 0.90027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.8404 1.8404 0.8417 0.7322 0.7322 0.6062 0.3765 0.3765 0.1225 0.2520
0.2289 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.71685613
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400012.87500594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.28797173
PAW double counting = 62215.73537662 -60594.02749881
entropy T*S EENTRO = -0.00457023
eigenvalues EBANDS = -2478.03324661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.99992171 eV
energy without entropy = -387.99535148 energy(sigma->0) = -387.99839830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.3591272E+01 (-0.8066272E-01)
number of electron 674.0000007 magnetization 44.3714772
augmentation part 200.2186498 magnetization 29.8014558
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.726703 electrons x Angstroem
Tr[quadrupol] -14394.950682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015450 eV
added-field ion interaction 41.146937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62633E+00 rms(broyden)= 0.62631E+00
rms(prec ) = 0.64536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.9509 1.9509 0.9823 0.6815 0.6815 0.7306 0.4013 0.4013 0.4014 0.1225
0.2543 0.2382 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.78368992
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400006.46739435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.75968436
PAW double counting = 62183.70693264 -60561.79560759
entropy T*S EENTRO = -0.00946696
eigenvalues EBANDS = -2506.76922679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.59119335 eV
energy without entropy = -391.58172640 energy(sigma->0) = -391.58803770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.3192822E+01 (-0.6740444E-01)
number of electron 674.0000007 magnetization 41.6859927
augmentation part 200.3627558 magnetization 27.9936976
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.856300 electrons x Angstroem
Tr[quadrupol] -14392.861984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021452 eV
added-field ion interaction 56.149593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72610E+00 rms(broyden)= 0.72609E+00
rms(prec ) = 0.83680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.1170 2.1170 0.9274 0.9274 0.7578 0.7578 0.5367 0.3924 0.3924 0.1225
0.2900 0.2583 0.2336 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.78034335
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399952.62777452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.55116959
PAW double counting = 62154.20985179 -60532.92031885
entropy T*S EENTRO = -0.01050524
eigenvalues EBANDS = -2575.96697736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.78401584 eV
energy without entropy = -394.77351060 energy(sigma->0) = -394.78051410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.2974293E+01 (-0.8738578E-01)
number of electron 674.0000007 magnetization 39.7811948
augmentation part 200.4741557 magnetization 27.1455348
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.955551 electrons x Angstroem
Tr[quadrupol] -14391.225082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026713 eV
added-field ion interaction 62.657678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90539E+00 rms(broyden)= 0.90538E+00
rms(prec ) = 0.10997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.2078 2.2078 0.9640 0.9640 0.7837 0.7837 0.4623 0.3840 0.3840 0.1225
0.3369 0.3369 0.2416 0.2277 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.28316775
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399913.31372772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.83835169
PAW double counting = 62070.55070429 -60449.24169963
entropy T*S EENTRO = -0.01030446
eigenvalues EBANDS = -2623.06499593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.75830861 eV
energy without entropy = -397.74800415 energy(sigma->0) = -397.75487379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10906
total energy-change (2. order) :-0.1386395E+01 (-0.4017880E-01)
number of electron 674.0000007 magnetization 36.5896517
augmentation part 200.4651238 magnetization 24.6062112
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.981394 electrons x Angstroem
Tr[quadrupol] -14390.960251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028177 eV
added-field ion interaction 64.352302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91746E+00 rms(broyden)= 0.91745E+00
rms(prec ) = 0.11316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
2.4323 2.4323 1.2149 1.2149 0.6871 0.6871 0.6508 0.6508 0.3873 0.3873
0.1225 0.3440 0.2440 0.2433 0.1901 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.97632748
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399906.58088984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.13180997
PAW double counting = 62016.25506233 -60394.71736563
entropy T*S EENTRO = -0.01148742
eigenvalues EBANDS = -2632.39835585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.14470356 eV
energy without entropy = -399.13321613 energy(sigma->0) = -399.14087442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.2858369E+01 (-0.8811222E-01)
number of electron 674.0000007 magnetization 31.0765767
augmentation part 200.3391781 magnetization 20.2711821
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.882355 electrons x Angstroem
Tr[quadrupol] -14391.443734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022777 eV
added-field ion interaction 44.694959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90833E+00 rms(broyden)= 0.90832E+00
rms(prec ) = 0.11359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
3.5081 2.4055 1.4152 1.4152 0.6961 0.6961 0.6861 0.6861 0.3901 0.3901
0.4357 0.1225 0.2985 0.2533 0.2335 0.1904 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.32438408
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399927.71452897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.24004558
PAW double counting = 61950.96548705 -60328.96005170
entropy T*S EENTRO = -0.01737336
eigenvalues EBANDS = -2593.04123054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.00307246 eV
energy without entropy = -401.98569909 energy(sigma->0) = -401.99728134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12920
total energy-change (2. order) :-0.4092871E+01 (-0.1880633E+00)
number of electron 674.0000007 magnetization 28.1391950
augmentation part 200.0980318 magnetization 19.9720026
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.667620 electrons x Angstroem
Tr[quadrupol] -14393.792487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013040 eV
added-field ion interaction 31.825795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85169E+00 rms(broyden)= 0.85167E+00
rms(prec ) = 0.10535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
3.8097 2.4597 1.4695 1.4695 0.7007 0.7007 0.6795 0.6795 0.3896 0.3896
0.4494 0.1225 0.2997 0.2546 0.2329 0.1904 0.2012 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.46495771
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399975.94824584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.27968889
PAW double counting = 61855.38448262 -60232.79752065
entropy T*S EENTRO = -0.03118804
eigenvalues EBANDS = -2533.64831316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.09594307 eV
energy without entropy = -406.06475503 energy(sigma->0) = -406.08554706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11618
total energy-change (2. order) :-0.1650195E+01 (-0.4447110E-01)
number of electron 674.0000007 magnetization 27.4170662
augmentation part 200.0132995 magnetization 20.5912111
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.539789 electrons x Angstroem
Tr[quadrupol] -14395.262425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008524 eV
added-field ion interaction 24.121474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74358E+00 rms(broyden)= 0.74358E+00
rms(prec ) = 0.90265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
3.8241 2.4594 1.4715 1.4715 0.7006 0.7006 0.6790 0.6790 0.4460 0.3898
0.3898 0.1225 0.2986 0.2543 0.2330 0.1904 0.1994 0.1068 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.76515175
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399999.90293987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91961382
PAW double counting = 61790.74910927 -60167.88042276
entropy T*S EENTRO = -0.02416045
eigenvalues EBANDS = -2502.57268541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.74613823 eV
energy without entropy = -407.72197779 energy(sigma->0) = -407.73808475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.4520032E+00 (-0.4468020E-02)
number of electron 674.0000007 magnetization 26.6115752
augmentation part 200.0077154 magnetization 20.1069356
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.516617 electrons x Angstroem
Tr[quadrupol] -14395.596839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007808 eV
added-field ion interaction 23.085982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72580E+00 rms(broyden)= 0.72580E+00
rms(prec ) = 0.87631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
3.8620 2.4529 1.4752 1.4752 0.6992 0.6992 0.6788 0.6788 0.4397 0.3898
0.3898 0.2718 0.2718 0.1225 0.2991 0.2538 0.2331 0.2017 0.1904 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.73037594
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400003.69085339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52360885
PAW double counting = 61777.29993233 -60154.41573843
entropy T*S EENTRO = -0.02300541
eigenvalues EBANDS = -2497.82265673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19814143 eV
energy without entropy = -408.17513602 energy(sigma->0) = -408.19047296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.4565414E+00 (-0.3869340E-02)
number of electron 674.0000007 magnetization 26.8492079
augmentation part 199.9968088 magnetization 20.7505991
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.490876 electrons x Angstroem
Tr[quadrupol] -14395.936864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007049 eV
added-field ion interaction 21.935738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72933E+00 rms(broyden)= 0.72933E+00
rms(prec ) = 0.87830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
3.8538 2.4305 1.4679 1.4679 0.6517 0.7002 0.7002 0.6754 0.6754 0.4226
0.3921 0.3921 0.3684 0.3684 0.1225 0.2945 0.2529 0.2333 0.1904 0.1985
0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.58089101
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400007.22396027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13556612
PAW double counting = 61767.24398905 -60144.37877083
entropy T*S EENTRO = -0.02040291
eigenvalues EBANDS = -2493.19219035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65468278 eV
energy without entropy = -408.63427987 energy(sigma->0) = -408.64788181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) : 0.1987903E+00 (-0.4703677E-03)
number of electron 674.0000007 magnetization 29.3522795
augmentation part 200.0009696 magnetization 23.1253397
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.499779 electrons x Angstroem
Tr[quadrupol] -14395.832727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007307 eV
added-field ion interaction 22.333582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72668E+00 rms(broyden)= 0.72668E+00
rms(prec ) = 0.87523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
3.9434 2.3329 1.9688 1.4399 1.4399 0.7065 0.7065 0.6813 0.6813 0.5847
0.5847 0.3887 0.3887 0.4102 0.1225 0.3006 0.2548 0.2370 0.2370 0.1904
0.1949 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.97847729
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400006.10556897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31830978
PAW double counting = 61770.17642427 -60147.31596603
entropy T*S EENTRO = -0.02130330
eigenvalues EBANDS = -2494.68646090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45589246 eV
energy without entropy = -408.43458916 energy(sigma->0) = -408.44879136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13352
total energy-change (2. order) : 0.1164834E+01 (-0.1330622E-01)
number of electron 674.0000007 magnetization 32.7522642
augmentation part 200.0449217 magnetization 25.1972529
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.612686 electrons x Angstroem
Tr[quadrupol] -14394.570890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010982 eV
added-field ion interaction 27.379037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73566E+00 rms(broyden)= 0.73566E+00
rms(prec ) = 0.87816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
4.0584 3.9415 2.3604 1.4150 1.4150 0.7539 0.7539 0.7470 0.7470 0.6943
0.6943 0.4650 0.3873 0.3873 0.1225 0.3296 0.2943 0.2538 0.2538 0.2336
0.1905 0.1956 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.02025741
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399990.80639783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38405605
PAW double counting = 61806.27478510 -60183.60036056
entropy T*S EENTRO = -0.02582562
eigenvalues EBANDS = -2514.73776889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.29105894 eV
energy without entropy = -407.26523331 energy(sigma->0) = -407.28245040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14407
total energy-change (2. order) : 0.9111864E+00 (-0.1299200E-01)
number of electron 674.0000007 magnetization 35.9249302
augmentation part 200.0761381 magnetization 26.6435767
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.717756 electrons x Angstroem
Tr[quadrupol] -14393.112521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015072 eV
added-field ion interaction 32.074264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73672E+00 rms(broyden)= 0.73671E+00
rms(prec ) = 0.87656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
5.2096 3.9199 2.3754 1.4060 1.4060 0.8303 0.8303 0.7228 0.7228 0.6968
0.6968 0.4561 0.3872 0.3872 0.1225 0.2948 0.2903 0.2903 0.2550 0.2332
0.2103 0.1903 0.1947 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.71139467
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399974.70763775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.43384899
PAW double counting = 61826.00645632 -60203.26755122
entropy T*S EENTRO = -0.01496455
eigenvalues EBANDS = -2535.74161441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.37987254 eV
energy without entropy = -406.36490799 energy(sigma->0) = -406.37488436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13853
total energy-change (2. order) : 0.5232173E+00 (-0.8086353E-02)
number of electron 674.0000007 magnetization 28.1184571
augmentation part 200.0750174 magnetization 17.8259038
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.896850 electrons x Angstroem
Tr[quadrupol] -14393.350876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023531 eV
added-field ion interaction 77.539680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72569E+00 rms(broyden)= 0.72568E+00
rms(prec ) = 0.82261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
4.8450 2.2652 2.0791 2.0791 1.3846 1.3846 0.8981 0.8981 0.7201 0.7201
0.7020 0.7020 0.5266 0.3868 0.3868 0.3577 0.1225 0.2987 0.2534 0.2534
0.2335 0.1905 0.1951 0.2091 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.16835044
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399960.85124414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09607077
PAW double counting = 61843.69652231 -60220.91173969
entropy T*S EENTRO = -0.00676786
eigenvalues EBANDS = -2595.24804245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.85665521 eV
energy without entropy = -405.84988735 energy(sigma->0) = -405.85439926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16080
total energy-change (2. order) :-0.3160908E+01 (-0.5394582E-01)
number of electron 674.0000007 magnetization 14.9519388
augmentation part 200.0076573 magnetization 7.6844319
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.635322 electrons x Angstroem
Tr[quadrupol] -14396.197794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011809 eV
added-field ion interaction 41.659527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64021E+00 rms(broyden)= 0.64020E+00
rms(prec ) = 0.70149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
7.0821 2.7305 2.7305 2.1842 1.4020 1.4020 0.9995 0.9995 0.7170 0.7170
0.7062 0.7062 0.4674 0.4674 0.3867 0.3867 0.3658 0.1225 0.2970 0.2497
0.2497 0.2337 0.1955 0.1903 0.1725 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.29992129
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400006.77340982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77153437
PAW double counting = 61779.67310636 -60156.82744750
entropy T*S EENTRO = -0.02689270
eigenvalues EBANDS = -2513.33457051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01756311 eV
energy without entropy = -408.99067041 energy(sigma->0) = -409.00859887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17347
total energy-change (2. order) :-0.3715055E+01 (-0.1587816E+00)
number of electron 674.0000007 magnetization 4.6583850
augmentation part 199.9240849 magnetization 2.3758576
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.231208 electrons x Angstroem
Tr[quadrupol] -14402.822258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001564 eV
added-field ion interaction 19.989694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53724E+00 rms(broyden)= 0.53719E+00
rms(prec ) = 0.55203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
9.3442 2.8777 2.8777 2.1496 1.4563 1.4563 0.9866 0.9866 0.7161 0.7161
0.7024 0.7024 0.5208 0.5208 0.3868 0.3868 0.3652 0.1225 0.2977 0.2580
0.2488 0.2331 0.2414 0.1727 0.1954 0.1904 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.64033210
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400086.39466905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45114949
PAW double counting = 61649.30347282 -60026.27904886
entropy T*S EENTRO = 0.01580490
eigenvalues EBANDS = -2412.66985512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73261830 eV
energy without entropy = -412.74842320 energy(sigma->0) = -412.73788660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16489
total energy-change (2. order) :-0.1718795E+01 (-0.5487671E-01)
number of electron 674.0000007 magnetization 1.4020244
augmentation part 199.9430989 magnetization 0.8009897
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.154003 electrons x Angstroem
Tr[quadrupol] -14407.061978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction -14.233699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48162E+00 rms(broyden)= 0.48161E+00
rms(prec ) = 0.51592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
11.3068 2.6681 2.6681 2.0488 1.5485 1.5485 0.8588 0.8588 0.7149 0.7149
0.6888 0.6888 0.6274 0.6274 0.3867 0.3867 0.1225 0.3490 0.3490 0.3528
0.2950 0.2493 0.2493 0.2337 0.1955 0.1904 0.1726 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.41780968
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400143.59085002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94591850
PAW double counting = 61567.85472295 -59944.84942431
entropy T*S EENTRO = 0.01015426
eigenvalues EBANDS = -2321.43993966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45141320 eV
energy without entropy = -414.46156746 energy(sigma->0) = -414.45479795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15241
total energy-change (2. order) :-0.4165319E+00 (-0.1776490E-01)
number of electron 674.0000007 magnetization 3.0545181
augmentation part 199.9798110 magnetization 3.2665752
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.332617 electrons x Angstroem
Tr[quadrupol] -14408.730671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003237 eV
added-field ion interaction -29.749752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50234E+00 rms(broyden)= 0.50233E+00
rms(prec ) = 0.56220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
12.1241 2.6243 2.6243 1.9192 1.6206 1.6206 0.7880 0.7880 0.7227 0.7227
0.8736 0.7740 0.7740 0.5425 0.5425 0.3867 0.3867 0.4016 0.3428 0.1225
0.2966 0.2499 0.2499 0.2336 0.1957 0.1901 0.1901 0.1727 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.89921324
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400165.35248015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67679140
PAW double counting = 61574.60171480 -59951.95462898
entropy T*S EENTRO = 0.00492670
eigenvalues EBANDS = -2283.94367756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86794515 eV
energy without entropy = -414.87287184 energy(sigma->0) = -414.86958738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14025
total energy-change (2. order) :-0.9537652E-01 (-0.7392961E-02)
number of electron 674.0000007 magnetization 4.8417903
augmentation part 199.9719815 magnetization 4.7459934
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.300053 electrons x Angstroem
Tr[quadrupol] -14408.225939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002634 eV
added-field ion interaction -28.627676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42667E+00 rms(broyden)= 0.42666E+00
rms(prec ) = 0.51838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
13.8290 2.7899 2.7899 1.7515 1.7515 1.6749 1.0010 1.0010 0.9334 0.9334
0.7183 0.7183 0.6368 0.6368 0.5299 0.4837 0.3868 0.3868 0.3607 0.1225
0.3029 0.2848 0.2508 0.2467 0.2337 0.1954 0.1904 0.1859 0.1726 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.02189270
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400160.64382834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60757959
PAW double counting = 61630.08172678 -60007.82336227
entropy T*S EENTRO = 0.01011571
eigenvalues EBANDS = -2289.41764123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96332167 eV
energy without entropy = -414.97343738 energy(sigma->0) = -414.96669357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14765
total energy-change (2. order) :-0.6899344E+00 (-0.1202206E-01)
number of electron 674.0000007 magnetization 2.1569352
augmentation part 199.9614297 magnetization 1.6479954
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.306835 electrons x Angstroem
Tr[quadrupol] -14407.589498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002754 eV
added-field ion interaction -29.274697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31013E+00 rms(broyden)= 0.31012E+00
rms(prec ) = 0.36439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
16.6018 2.6847 2.6847 1.9402 1.9402 1.5561 1.1229 1.1229 0.9328 0.9328
0.7169 0.7169 0.6477 0.6477 0.5504 0.5504 0.3868 0.3868 0.3620 0.3620
0.1225 0.2968 0.2702 0.2507 0.2462 0.2337 0.1954 0.1904 0.1853 0.1726
0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.37475082
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400148.67659335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80753970
PAW double counting = 61694.80050426 -60072.97672494
entropy T*S EENTRO = 0.00320612
eigenvalues EBANDS = -2300.18613406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65325604 eV
energy without entropy = -415.65646217 energy(sigma->0) = -415.65432475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13287
total energy-change (2. order) :-0.4556353E+00 (-0.5890442E-02)
number of electron 674.0000007 magnetization -0.0218766
augmentation part 199.9692942 magnetization -0.0377181
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.442604 electrons x Angstroem
Tr[quadrupol] -14408.447281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005731 eV
added-field ion interaction -40.907730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21649E+00 rms(broyden)= 0.21648E+00
rms(prec ) = 0.23417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
19.6428 2.4752 2.4752 1.9998 1.9998 1.6469 1.2813 1.2813 0.9488 0.9488
0.7167 0.7167 0.7022 0.7022 0.5884 0.5401 0.3868 0.3868 0.4284 0.3752
0.1225 0.3212 0.2946 0.2573 0.2528 0.2338 0.2439 0.1954 0.1904 0.1855
0.1726 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.73874082
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400151.12698148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18829686
PAW double counting = 61690.41894345 -60068.74810225
entropy T*S EENTRO = 0.00553747
eigenvalues EBANDS = -2285.78552167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10889139 eV
energy without entropy = -416.11442886 energy(sigma->0) = -416.11073721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.3327745E+00 (-0.3029309E-02)
number of electron 674.0000007 magnetization -0.2355390
augmentation part 200.0222121 magnetization 0.1526314
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.495669 electrons x Angstroem
Tr[quadrupol] -14409.010634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007188 eV
added-field ion interaction -44.333315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21960E+00 rms(broyden)= 0.21960E+00
rms(prec ) = 0.24149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
21.2674 2.4070 2.4070 2.1565 2.1565 1.6760 1.3119 1.3119 0.9722 0.9722
0.7176 0.7176 0.7139 0.7139 0.5601 0.5601 0.4882 0.4882 0.3868 0.3868
0.3531 0.1225 0.3164 0.2956 0.2520 0.2487 0.2336 0.2383 0.1954 0.1904
0.1855 0.1726 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.31169944
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400143.77220777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70316053
PAW double counting = 61666.06633822 -60044.45078800
entropy T*S EENTRO = 0.00541551
eigenvalues EBANDS = -2289.50547922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44166588 eV
energy without entropy = -416.44708139 energy(sigma->0) = -416.44347105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.6240747E-01 (-0.8599296E-03)
number of electron 674.0000007 magnetization 0.4836915
augmentation part 200.0471506 magnetization 0.8962240
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.471251 electrons x Angstroem
Tr[quadrupol] -14408.867954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006497 eV
added-field ion interaction -40.743294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21419E+00 rms(broyden)= 0.21419E+00
rms(prec ) = 0.24626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
21.5485 2.4727 2.4727 2.2972 2.2972 1.6148 1.3395 1.3395 0.9518 0.9518
0.7188 0.7188 0.7310 0.7310 0.6268 0.6268 0.5427 0.5427 0.3868 0.3868
0.3548 0.3548 0.1225 0.2979 0.2790 0.2493 0.2493 0.2339 0.2375 0.1954
0.1904 0.1856 0.1726 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.90241136
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400131.64114488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54835160
PAW double counting = 61671.08773835 -60049.59028232
entropy T*S EENTRO = 0.00574134
eigenvalues EBANDS = -2305.01708420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50407335 eV
energy without entropy = -416.50981469 energy(sigma->0) = -416.50598713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) :-0.1825653E+00 (-0.9394187E-03)
number of electron 674.0000007 magnetization 1.0053232
augmentation part 200.0655807 magnetization 1.2570767
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.413423 electrons x Angstroem
Tr[quadrupol] -14408.116419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005000 eV
added-field ion interaction -34.510119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17741E+00 rms(broyden)= 0.17741E+00
rms(prec ) = 0.21043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
21.4552 2.5129 2.5129 2.3714 2.3714 1.5858 1.3307 1.3307 0.9331 0.9331
0.8684 0.8684 0.7189 0.7189 0.6532 0.6532 0.5310 0.5310 0.3868 0.3868
0.3807 0.3748 0.1225 0.3054 0.2957 0.2604 0.2530 0.2447 0.2336 0.2308
0.1954 0.1904 0.1856 0.1726 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.13708342
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400110.11022143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25812895
PAW double counting = 61688.67599707 -60067.32077112
entropy T*S EENTRO = 0.00420364
eigenvalues EBANDS = -2332.53125455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68663861 eV
energy without entropy = -416.69084225 energy(sigma->0) = -416.68803982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.1074838E+00 (-0.6709300E-03)
number of electron 674.0000007 magnetization 1.5694638
augmentation part 200.0804399 magnetization 1.7005118
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.365683 electrons x Angstroem
Tr[quadrupol] -14407.398617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003912 eV
added-field ion interaction -29.434030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15118E+00 rms(broyden)= 0.15118E+00
rms(prec ) = 0.18001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
21.3426 2.5319 2.5319 2.4136 2.4136 1.6481 1.2973 1.2973 0.9572 0.9572
0.9896 0.9896 0.7181 0.7181 0.6482 0.6482 0.5528 0.3868 0.3868 0.4615
0.4615 0.3754 0.1225 0.3384 0.2992 0.2830 0.2516 0.2475 0.2337 0.2359
0.1954 0.1904 0.1726 0.1626 0.1858 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.21426004
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400090.48454560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06117888
PAW double counting = 61698.63257179 -60077.35350066
entropy T*S EENTRO = 0.00283775
eigenvalues EBANDS = -2357.06711998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79412237 eV
energy without entropy = -416.79696013 energy(sigma->0) = -416.79506829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.1005490E+00 (-0.7918817E-03)
number of electron 674.0000007 magnetization 1.8588393
augmentation part 200.0992251 magnetization 1.8440098
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.297234 electrons x Angstroem
Tr[quadrupol] -14406.377686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002585 eV
added-field ion interaction -23.037653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12387E+00 rms(broyden)= 0.12387E+00
rms(prec ) = 0.14660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
21.3798 2.5309 2.5309 2.4569 2.4569 1.8988 1.2945 1.2945 0.9849 0.9849
1.0332 1.0332 0.7174 0.7174 0.6202 0.6202 0.5555 0.5405 0.5405 0.4700
0.3868 0.3868 0.1225 0.3542 0.3299 0.2970 0.2741 0.2509 0.2469 0.2338
0.2375 0.1954 0.1904 0.1856 0.1726 0.1626 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.61196495
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400063.60004744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84944736
PAW double counting = 61705.32949305 -60084.09526868
entropy T*S EENTRO = 0.00235500
eigenvalues EBANDS = -2390.19281107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89467142 eV
energy without entropy = -416.89702642 energy(sigma->0) = -416.89545642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.1217384E+00 (-0.8246148E-03)
number of electron 674.0000007 magnetization 1.7626450
augmentation part 200.1246931 magnetization 1.6457616
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.214252 electrons x Angstroem
Tr[quadrupol] -14405.328754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001343 eV
added-field ion interaction -12.131246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10595E+00 rms(broyden)= 0.10595E+00
rms(prec ) = 0.12450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
21.5125 2.5243 2.5243 2.6831 2.6831 2.1349 1.3294 1.3294 1.0457 1.0457
0.9829 0.9829 0.7175 0.7175 0.7221 0.7221 0.6377 0.6377 0.5111 0.5111
0.3868 0.3868 0.3583 0.3583 0.1225 0.2973 0.2973 0.2657 0.2511 0.2473
0.2344 0.2344 0.1954 0.1904 0.1856 0.1726 0.1626 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.51961319
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -400032.53662077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61482363
PAW double counting = 61704.53036869 -60083.29536649
entropy T*S EENTRO = 0.00189940
eigenvalues EBANDS = -2432.05132290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01640985 eV
energy without entropy = -417.01830925 energy(sigma->0) = -417.01704298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.1676870E+00 (-0.1333774E-02)
number of electron 674.0000007 magnetization 1.5412624
augmentation part 200.1569357 magnetization 1.3727663
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.094090 electrons x Angstroem
Tr[quadrupol] -14403.606605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -5.046779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70119E-01 rms(broyden)= 0.70116E-01
rms(prec ) = 0.78741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
21.5659 2.9185 2.9185 2.5280 2.5280 2.1743 1.3626 1.3626 1.1768 1.1768
0.8884 0.8884 0.7178 0.7178 0.7950 0.7950 0.6833 0.6833 0.5193 0.5193
0.3868 0.3868 0.4660 0.1225 0.3507 0.3507 0.2993 0.2860 0.2598 0.2515
0.2472 0.2343 0.2343 0.1954 0.1904 0.1856 0.1726 0.1626 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60516478
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399991.13029832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30619104
PAW double counting = 61701.41135614 -60080.17595141
entropy T*S EENTRO = 0.00196957
eigenvalues EBANDS = -2480.40272409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18409689 eV
energy without entropy = -417.18606645 energy(sigma->0) = -417.18475341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.1232518E+00 (-0.8279212E-03)
number of electron 674.0000007 magnetization 1.0185643
augmentation part 200.1766054 magnetization 0.8384536
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.005433 electrons x Angstroem
Tr[quadrupol] -14402.250207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.275213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54810E-01 rms(broyden)= 0.54807E-01
rms(prec ) = 0.56734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
21.6960 3.9942 2.5432 2.5432 2.3059 2.3059 1.6279 1.6279 1.1957 1.1957
0.8950 0.8950 0.7177 0.7177 0.8321 0.8321 0.7145 0.7145 0.5432 0.5244
0.5244 0.3868 0.3868 0.3611 0.3611 0.1225 0.3120 0.2995 0.2763 0.2539
0.2489 0.2489 0.2340 0.2340 0.1954 0.1904 0.1856 0.1726 0.1626 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37698843
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399959.89532313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09153004
PAW double counting = 61704.52044993 -60083.31790926
entropy T*S EENTRO = 0.00163027
eigenvalues EBANDS = -2516.28491040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30734872 eV
energy without entropy = -417.30897899 energy(sigma->0) = -417.30789214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.7369872E-01 (-0.1025043E-02)
number of electron 674.0000007 magnetization 0.5005176
augmentation part 200.1939992 magnetization 0.3673765
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.090023 electrons x Angstroem
Tr[quadrupol] -14400.626636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.948457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48419E-01 rms(broyden)= 0.48416E-01
rms(prec ) = 0.50373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
22.0758 5.2698 2.5506 2.5506 2.2349 2.2349 2.1816 1.3028 1.2310 1.2310
0.9789 0.9789 0.8676 0.8676 0.7177 0.7177 0.7152 0.7152 0.5965 0.5965
0.5027 0.5027 0.3868 0.3868 0.3584 0.3584 0.1225 0.3025 0.2955 0.2723
0.2509 0.2462 0.2462 0.2338 0.2338 0.1954 0.1904 0.1856 0.1726 0.1626
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60042260
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399924.75999577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92712026
PAW double counting = 61713.42867986 -60092.29248408
entropy T*S EENTRO = 0.00132054
eigenvalues EBANDS = -2554.48630627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38104745 eV
energy without entropy = -417.38236799 energy(sigma->0) = -417.38148763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.5328639E-01 (-0.6317233E-03)
number of electron 674.0000007 magnetization 0.3780568
augmentation part 200.2052097 magnetization 0.3273926
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.125933 electrons x Angstroem
Tr[quadrupol] -14399.708144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 3.373125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40704E-01 rms(broyden)= 0.40703E-01
rms(prec ) = 0.42670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
22.2196 6.4596 2.5423 2.5423 2.3791 2.3791 2.3790 1.2721 1.2721 1.2120
1.2120 0.8829 0.8829 0.7177 0.7177 0.7045 0.7045 0.7606 0.7606 0.6934
0.5109 0.5109 0.3868 0.3868 0.4005 0.3526 0.3526 0.1225 0.2991 0.2949
0.2696 0.2509 0.2470 0.2439 0.2339 0.2339 0.1954 0.1904 0.1856 0.1726
0.1626 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02486345
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399905.40431233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82669953
PAW double counting = 61719.98369209 -60098.91298163
entropy T*S EENTRO = 0.00136100
eigenvalues EBANDS = -2574.15385135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43433383 eV
energy without entropy = -417.43569483 energy(sigma->0) = -417.43478750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.7709083E-01 (-0.7258709E-03)
number of electron 674.0000007 magnetization 0.5222213
augmentation part 200.2117466 magnetization 0.4819044
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.158914 electrons x Angstroem
Tr[quadrupol] -14398.777778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000739 eV
added-field ion interaction 4.256532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31609E-01 rms(broyden)= 0.31607E-01
rms(prec ) = 0.33567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
21.9971 7.7708 2.5397 2.5397 2.5903 2.2962 2.2962 1.3614 1.3614 1.2758
1.2758 0.8951 0.8951 0.8917 0.8917 0.7177 0.7177 0.6890 0.6890 0.6037
0.6037 0.5209 0.5209 0.3868 0.3868 0.1225 0.3635 0.3635 0.3412 0.2979
0.2943 0.2688 0.2512 0.2464 0.2438 0.2338 0.2338 0.1954 0.1904 0.1856
0.1726 0.1626 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90799563
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399888.50590140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72733949
PAW double counting = 61728.34138980 -60107.33086281
entropy T*S EENTRO = 0.00107534
eigenvalues EBANDS = -2591.85265611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51142466 eV
energy without entropy = -417.51250000 energy(sigma->0) = -417.51178311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.7953473E-01 (-0.5267687E-03)
number of electron 674.0000007 magnetization 0.4798228
augmentation part 200.2043723 magnetization 0.3985938
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.190238 electrons x Angstroem
Tr[quadrupol] -14398.343814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction 13.041960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31535E-01 rms(broyden)= 0.31534E-01
rms(prec ) = 0.34296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
22.0114 8.8730 2.5417 2.5417 2.6615 2.3165 2.3165 1.5923 1.5923 1.2563
1.2563 0.9615 0.9615 0.8951 0.8951 0.7177 0.7177 0.7018 0.7018 0.6368
0.6368 0.5192 0.5192 0.3868 0.3868 0.4104 0.1225 0.3603 0.3603 0.3285
0.2976 0.2930 0.2690 0.2510 0.2468 0.2434 0.2338 0.2338 0.1954 0.1904
0.1856 0.1726 0.1626 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.69310391
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399877.37082208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64704757
PAW double counting = 61736.68346335 -60115.69509126
entropy T*S EENTRO = 0.00104218
eigenvalues EBANDS = -2611.74989848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59095939 eV
energy without entropy = -417.59200157 energy(sigma->0) = -417.59130678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.7976899E-01 (-0.4489182E-03)
number of electron 674.0000007 magnetization -0.0330817
augmentation part 200.1976834 magnetization -0.1167143
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.190836 electrons x Angstroem
Tr[quadrupol] -14397.961206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001065 eV
added-field ion interaction 16.499285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34139E-01 rms(broyden)= 0.34138E-01
rms(prec ) = 0.38150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
22.8545 7.2634 2.4066 2.4066 2.8128 1.9453 1.9453 1.8346 1.1657 1.1657
0.9073 0.9073 0.6332 0.6332 0.7443 0.7443 0.6953 0.6953 0.5235 0.5235
0.4839 0.1124 0.3722 0.3722 0.3405 0.3193 0.1628 0.1667 0.1726 0.1865
0.1945 0.1945 0.2928 0.2928 0.2857 0.2687 0.2330 0.2358 0.2464 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.15042198
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399869.96209674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57208421
PAW double counting = 61738.17553451 -60117.17786401
entropy T*S EENTRO = 0.00079888
eigenvalues EBANDS = -2622.62980262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67072838 eV
energy without entropy = -417.67152726 energy(sigma->0) = -417.67099468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) : 0.1223602E-01 (-0.2830298E-03)
number of electron 674.0000007 magnetization 0.1017724
augmentation part 200.1872945 magnetization 0.1405298
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.128748 electrons x Angstroem
Tr[quadrupol] -14398.676073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction 12.667864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16697E-01 rms(broyden)= 0.16694E-01
rms(prec ) = 0.17687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
22.5692 8.3026 2.4227 2.4227 2.7829 2.0447 2.0447 1.8094 1.1769 1.1769
0.9093 0.9093 0.7718 0.7718 0.6737 0.6737 0.7086 0.7086 0.5225 0.5225
0.4935 0.1178 0.3834 0.3834 0.3495 0.3495 0.1628 0.1667 0.1726 0.1863
0.1946 0.1946 0.2941 0.2941 0.2907 0.2765 0.2682 0.2328 0.2359 0.2464
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.31958138
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399887.15388156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63676892
PAW double counting = 61725.41644575 -60104.34249433
entropy T*S EENTRO = 0.00129080
eigenvalues EBANDS = -2601.73639873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65849236 eV
energy without entropy = -417.65978316 energy(sigma->0) = -417.65892263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.4308207E-01 (-0.9631794E-04)
number of electron 674.0000007 magnetization 0.1461325
augmentation part 200.1818363 magnetization 0.1485019
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.138281 electrons x Angstroem
Tr[quadrupol] -14398.281959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction 9.067421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10833E-01 rms(broyden)= 0.10833E-01
rms(prec ) = 0.12629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
22.3294 9.5708 2.4435 2.4435 2.7569 2.1841 2.1841 1.8656 1.2268 1.2268
0.9117 0.9117 0.9259 0.9259 0.7072 0.7072 0.6931 0.6931 0.5278 0.5278
0.5100 0.5100 0.1323 0.3839 0.3615 0.3615 0.3238 0.1628 0.1667 0.1724
0.1864 0.1953 0.1953 0.2911 0.2911 0.2905 0.2699 0.2300 0.2522 0.2368
0.2463 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.71906438
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399884.88294643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59817084
PAW double counting = 61724.50442962 -60103.40100084
entropy T*S EENTRO = 0.00123161
eigenvalues EBANDS = -2600.44071902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70157443 eV
energy without entropy = -417.70280605 energy(sigma->0) = -417.70198497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.4377985E-01 (-0.8917937E-04)
number of electron 674.0000007 magnetization 0.1146078
augmentation part 200.1741107 magnetization 0.0994177
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.120665 electrons x Angstroem
Tr[quadrupol] -14398.144138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 6.112166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15525E-01 rms(broyden)= 0.15523E-01
rms(prec ) = 0.21362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
22.4176 10.1246 2.4350 2.4350 2.7554 2.2714 2.2714 1.8007 1.2398 1.2398
0.9078 0.9078 1.0316 0.9635 0.7156 0.7156 0.7247 0.7247 0.5718 0.5241
0.5241 0.4902 0.1307 0.4011 0.3623 0.3623 0.3425 0.3307 0.1628 0.1666
0.1725 0.1865 0.1950 0.1950 0.2878 0.2878 0.2903 0.2693 0.2299 0.2366
0.2463 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.76394229
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399885.61868329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56227110
PAW double counting = 61722.66688423 -60101.52945775
entropy T*S EENTRO = 0.00120666
eigenvalues EBANDS = -2596.79171294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74535428 eV
energy without entropy = -417.74656094 energy(sigma->0) = -417.74575650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.3188389E-01 (-0.2539923E-04)
number of electron 674.0000007 magnetization 0.0354602
augmentation part 200.1738200 magnetization 0.0207747
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.110304 electrons x Angstroem
Tr[quadrupol] -14398.297729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 8.549307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14752E-01 rms(broyden)= 0.14752E-01
rms(prec ) = 0.21772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
22.5392 10.8172 2.4262 2.4262 2.7525 2.4172 2.4172 1.5906 1.5906 1.2197
1.2197 0.9013 0.9013 0.9028 0.9028 0.7115 0.7115 0.6543 0.6543 0.5166
0.5166 0.4967 0.4967 0.1375 0.3749 0.3749 0.3632 0.3486 0.3214 0.1632
0.1669 0.1724 0.1959 0.1959 0.1861 0.2895 0.2895 0.2842 0.2682 0.2315
0.2349 0.2460 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20115293
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399886.66577052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53194127
PAW double counting = 61720.79981430 -60099.65091320
entropy T*S EENTRO = 0.00120765
eigenvalues EBANDS = -2598.19486601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77723817 eV
energy without entropy = -417.77844582 energy(sigma->0) = -417.77764072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.3141398E-01 (-0.2585182E-04)
number of electron 674.0000007 magnetization 0.0128463
augmentation part 200.1762225 magnetization 0.0089097
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.096097 electrons x Angstroem
Tr[quadrupol] -14398.409227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 8.595069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12298E-01 rms(broyden)= 0.12298E-01
rms(prec ) = 0.17865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
20.6849 8.1376 2.4206 2.4206 2.5435 2.1491 2.1491 1.9022 1.2123 1.2123
0.7787 0.7787 0.7877 0.7530 0.7530 0.6433 0.5689 0.4877 0.4877 0.4899
0.4083 0.4083 0.3835 0.3460 0.1514 0.3301 0.1628 0.1666 0.1716 0.1957
0.1875 0.2946 0.2216 0.2842 0.2835 0.2680 0.2310 0.2529 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24700083
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399888.09241743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49859430
PAW double counting = 61718.81343183 -60097.66561176
entropy T*S EENTRO = 0.00128199
eigenvalues EBANDS = -2596.81112731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80865214 eV
energy without entropy = -417.80993413 energy(sigma->0) = -417.80907947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10495
total energy-change (2. order) : 0.5077519E-02 (-0.1518370E-04)
number of electron 674.0000007 magnetization 0.0071555
augmentation part 200.1799280 magnetization 0.0102278
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.093086 electrons x Angstroem
Tr[quadrupol] -14398.545486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 8.881233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60042E-02 rms(broyden)= 0.60027E-02
rms(prec ) = 0.67674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
20.7035 8.9485 2.3992 2.3992 2.5225 2.3148 2.3148 1.9671 1.2785 1.2785
0.7949 0.7949 0.8053 0.8053 0.7490 0.6202 0.6202 0.5083 0.5083 0.5002
0.3983 0.3983 0.1215 0.3864 0.3752 0.3518 0.1628 0.1666 0.1723 0.1866
0.1962 0.3244 0.2206 0.2940 0.2843 0.2843 0.2686 0.2318 0.2498 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.53318140
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399889.49165349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50272827
PAW double counting = 61719.82574091 -60098.70068868
entropy T*S EENTRO = 0.00138155
eigenvalues EBANDS = -2595.67445998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80357462 eV
energy without entropy = -417.80495617 energy(sigma->0) = -417.80403514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.1739866E-01 (-0.1436693E-04)
number of electron 674.0000007 magnetization 0.0294089
augmentation part 200.1787852 magnetization 0.0301549
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.079876 electrons x Angstroem
Tr[quadrupol] -14398.617889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 7.859178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38983E-02 rms(broyden)= 0.38979E-02
rms(prec ) = 0.42785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
20.6181 9.5086 2.4067 2.4067 2.6194 2.6194 2.1094 2.1094 1.2916 1.2916
0.9389 0.9389 0.7998 0.7998 0.7567 0.6456 0.6456 0.5818 0.5070 0.5070
0.4572 0.4572 0.1150 0.3937 0.3793 0.3565 0.3381 0.3205 0.1628 0.1666
0.1723 0.1859 0.1955 0.2133 0.2955 0.2853 0.2330 0.2451 0.2451 0.2484
0.2685 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51119389
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399891.89178635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49169882
PAW double counting = 61720.05989917 -60098.93892930
entropy T*S EENTRO = 0.00130942
eigenvalues EBANDS = -2592.25455435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82097329 eV
energy without entropy = -417.82228271 energy(sigma->0) = -417.82140976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) :-0.5649138E-02 (-0.1204404E-04)
number of electron 674.0000007 magnetization 0.0195135
augmentation part 200.1779794 magnetization 0.0153214
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.070410 electrons x Angstroem
Tr[quadrupol] -14398.673815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 6.927818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29744E-02 rms(broyden)= 0.29739E-02
rms(prec ) = 0.34480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
20.6115 10.2002 2.8205 2.8205 2.4040 2.4040 2.0564 2.0564 1.2684 1.2684
1.2914 0.8038 0.8038 0.8006 0.7868 0.7191 0.6374 0.6374 0.5219 0.5219
0.4813 0.4813 0.4279 0.1119 0.3874 0.3742 0.3520 0.3249 0.1629 0.1666
0.1723 0.1859 0.1955 0.2131 0.2992 0.2962 0.2820 0.2327 0.2687 0.2632
0.2451 0.2451 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57987575
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399893.86121384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49149966
PAW double counting = 61719.86947477 -60098.74785578
entropy T*S EENTRO = 0.00131447
eigenvalues EBANDS = -2589.35991287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82662242 eV
energy without entropy = -417.82793690 energy(sigma->0) = -417.82706058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8439
total energy-change (2. order) :-0.2208705E-02 (-0.5067816E-05)
number of electron 674.0000007 magnetization -0.0006077
augmentation part 200.1778099 magnetization -0.0033773
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.064590 electrons x Angstroem
Tr[quadrupol] -14398.705912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 6.162404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23006E-02 rms(broyden)= 0.23003E-02
rms(prec ) = 0.27323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
20.6587 10.8920 2.9129 2.9129 2.4155 2.4155 2.1848 1.8457 1.6091 1.2606
1.2606 0.7897 0.7897 0.8711 0.8711 0.7629 0.6608 0.6608 0.5234 0.5234
0.4780 0.4780 0.4568 0.1104 0.3911 0.3773 0.3507 0.3361 0.3235 0.1629
0.1666 0.1723 0.1859 0.1956 0.2132 0.2955 0.2865 0.2810 0.2687 0.2327
0.2513 0.2452 0.2452 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81448395
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399895.05646582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49196596
PAW double counting = 61719.57141468 -60098.44936236
entropy T*S EENTRO = 0.00131848
eigenvalues EBANDS = -2587.40238142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82883113 eV
energy without entropy = -417.83014960 energy(sigma->0) = -417.82927062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7642
total energy-change (2. order) :-0.1168443E-02 (-0.2902223E-05)
number of electron 674.0000007 magnetization -0.0004952
augmentation part 200.1776311 magnetization -0.0000223
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.060453 electrons x Angstroem
Tr[quadrupol] -14398.730235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 5.587354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14916E-02 rms(broyden)= 0.14912E-02
rms(prec ) = 0.19347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
13.7937 8.3345 3.0760 2.5226 2.1287 2.1287 1.8733 1.8733 1.3520 1.3520
0.8844 0.8524 0.6751 0.6751 0.6259 0.6259 0.6010 0.6010 0.5492 0.0528
0.4873 0.3843 0.3843 0.3620 0.3319 0.3319 0.1630 0.1665 0.1723 0.1867
0.1996 0.3007 0.2883 0.2729 0.2690 0.2303 0.2414 0.2484 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23944992
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399895.92065268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49279585
PAW double counting = 61719.40297347 -60098.28063535
entropy T*S EENTRO = 0.00131252
eigenvalues EBANDS = -2585.96543871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82999957 eV
energy without entropy = -417.83131209 energy(sigma->0) = -417.83043708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6977
total energy-change (2. order) :-0.5584361E-03 (-0.1573951E-05)
number of electron 674.0000007 magnetization 0.0163480
augmentation part 200.1777619 magnetization 0.0167546
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.057525 electrons x Angstroem
Tr[quadrupol] -14398.753609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 5.145080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14412E-02 rms(broyden)= 0.14409E-02
rms(prec ) = 0.18222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
13.5524 9.1555 3.1239 2.1320 2.1320 2.4884 1.9547 1.9547 1.4645 1.4645
0.9731 0.8322 0.6732 0.6732 0.6760 0.6760 0.6113 0.6028 0.5040 0.5040
0.0578 0.4133 0.3835 0.3611 0.3611 0.3315 0.3315 0.1630 0.1666 0.1723
0.1867 0.2002 0.2994 0.2879 0.2293 0.2676 0.2701 0.2486 0.2463 0.2414
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79718579
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399896.65310879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49374162
PAW double counting = 61719.30920639 -60098.18635976
entropy T*S EENTRO = 0.00130790
eigenvalues EBANDS = -2584.79272657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83055801 eV
energy without entropy = -417.83186591 energy(sigma->0) = -417.83099398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7161
total energy-change (2. order) :-0.6053099E-03 (-0.1743740E-05)
number of electron 674.0000007 magnetization 0.0029625
augmentation part 200.1772610 magnetization -0.0001337
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.055625 electrons x Angstroem
Tr[quadrupol] -14398.745581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 4.477258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13013E-02 rms(broyden)= 0.13010E-02
rms(prec ) = 0.15988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
14.2011 9.1008 3.4151 2.1508 2.1508 2.2807 2.2807 1.8513 1.5854 1.5854
1.0189 0.8180 0.8180 0.6754 0.6754 0.6721 0.6721 0.5762 0.5399 0.5399
0.0619 0.4686 0.3841 0.3646 0.3646 0.3326 0.3326 0.1630 0.1664 0.1723
0.1867 0.2008 0.2937 0.2988 0.2863 0.2287 0.2663 0.2686 0.2488 0.2447
0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.12937005
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399897.17270505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49510493
PAW double counting = 61719.43312367 -60098.30913526
entropy T*S EENTRO = 0.00132198
eigenvalues EBANDS = -2583.60843904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83116332 eV
energy without entropy = -417.83248530 energy(sigma->0) = -417.83160398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6082
total energy-change (2. order) :-0.3176878E-03 (-0.6480534E-06)
number of electron 674.0000007 magnetization -0.0038664
augmentation part 200.1775782 magnetization -0.0044795
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.053630 electrons x Angstroem
Tr[quadrupol] -14398.756833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 3.996701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52114E-03 rms(broyden)= 0.52042E-03
rms(prec ) = 0.65325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
14.2012 9.2129 3.6375 2.1878 2.1878 2.4310 2.4310 1.7264 1.6315 1.6315
1.0120 1.0120 0.7082 0.7082 0.8434 0.0567 0.6524 0.6524 0.5938 0.5938
0.5409 0.5409 0.4471 0.3843 0.1630 0.1665 0.1723 0.1867 0.2009 0.3599
0.3477 0.3477 0.3279 0.2992 0.2269 0.2885 0.2798 0.2675 0.2682 0.2495
0.2443 0.2420 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64881873
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399897.68586143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49539119
PAW double counting = 61719.22786546 -60098.10352651
entropy T*S EENTRO = 0.00132594
eigenvalues EBANDS = -2582.61568979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83148101 eV
energy without entropy = -417.83280695 energy(sigma->0) = -417.83192299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4993
total energy-change (2. order) :-0.1797682E-03 (-0.2669264E-06)
number of electron 674.0000007 magnetization 0.0002749
augmentation part 200.1776272 magnetization 0.0009972
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.052480 electrons x Angstroem
Tr[quadrupol] -14398.762053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 3.597809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40176E-03 rms(broyden)= 0.40088E-03
rms(prec ) = 0.45635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
14.2959 9.7446 3.6147 2.1809 2.1809 2.5581 2.5581 1.7114 1.7114 1.5751
1.2344 0.8968 0.8968 0.6969 0.6969 0.8203 0.6632 0.6632 0.0549 0.5945
0.5258 0.5258 0.4622 0.4077 0.1631 0.1665 0.1724 0.1865 0.2009 0.3838
0.3554 0.3554 0.3402 0.3288 0.2989 0.2268 0.2884 0.2789 0.2685 0.2685
0.2496 0.2438 0.2424 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24993080
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399898.07105955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49555643
PAW double counting = 61719.11941868 -60097.99489873
entropy T*S EENTRO = 0.00132609
eigenvalues EBANDS = -2581.83212990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83166077 eV
energy without entropy = -417.83298686 energy(sigma->0) = -417.83210280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3874
total energy-change (2. order) :-0.1383687E-03 (-0.1428990E-06)
number of electron 674.0000007 magnetization 0.0039882
augmentation part 200.1775867 magnetization 0.0037475
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.052054 electrons x Angstroem
Tr[quadrupol] -14398.762459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 3.413299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36505E-03 rms(broyden)= 0.36410E-03
rms(prec ) = 0.44338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
11.4092 5.9836 3.2764 2.7550 1.8709 1.8709 2.2173 2.0107 1.6344 1.1856
0.6323 0.6323 0.8997 0.8123 0.7702 0.7702 0.7782 0.0340 0.5718 0.5470
0.5470 0.4514 0.3933 0.3933 0.1624 0.1665 0.1856 0.3503 0.2087 0.3296
0.3161 0.2270 0.2952 0.2830 0.2876 0.2716 0.2657 0.2413 0.2422 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06542249
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399898.24168640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49566977
PAW double counting = 61719.11635111 -60097.99160298
entropy T*S EENTRO = 0.00132581
eigenvalues EBANDS = -2581.47747435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83179914 eV
energy without entropy = -417.83312495 energy(sigma->0) = -417.83224108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4323
total energy-change (2. order) :-0.1260378E-03 (-0.1794580E-06)
number of electron 674.0000007 magnetization 0.0029751
augmentation part 200.1775271 magnetization 0.0019937
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.051342 electrons x Angstroem
Tr[quadrupol] -14398.765999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 3.213446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46964E-03 rms(broyden)= 0.46890E-03
rms(prec ) = 0.60275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
11.4262 6.0414 3.3881 2.9131 1.8653 1.8653 2.1449 1.9465 1.9465 1.2218
0.9383 0.6308 0.6308 0.8080 0.8080 0.7678 0.7678 0.0325 0.6110 0.5808
0.5481 0.4366 0.4366 0.3944 0.3944 0.1624 0.1665 0.1856 0.3506 0.2087
0.3284 0.2264 0.3040 0.2953 0.2881 0.2799 0.2714 0.2665 0.2416 0.2416
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86557079
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399898.47746684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49592509
PAW double counting = 61719.10520009 -60097.98035424
entropy T*S EENTRO = 0.00132586
eigenvalues EBANDS = -2581.04232134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83192518 eV
energy without entropy = -417.83325104 energy(sigma->0) = -417.83236713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3407
total energy-change (2. order) :-0.4804509E-04 (-0.8343634E-07)
number of electron 674.0000007 magnetization 0.0018063
augmentation part 200.1775364 magnetization 0.0011187
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.050918 electrons x Angstroem
Tr[quadrupol] -14398.773687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 3.186868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34085E-03 rms(broyden)= 0.33983E-03
rms(prec ) = 0.43660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
11.4547 6.2517 3.5807 3.0371 1.9140 1.9140 2.1342 2.0165 2.0165 1.3005
1.0010 0.8476 0.8476 0.6331 0.6331 0.7557 0.7557 0.7357 0.0367 0.5687
0.5504 0.4900 0.4900 0.3992 0.3909 0.1623 0.1664 0.3508 0.1858 0.2078
0.3280 0.2129 0.3060 0.3060 0.2944 0.2868 0.2764 0.2657 0.2414 0.2414
0.2525 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83899491
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399898.61205665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49595931
PAW double counting = 61719.07082742 -60097.94604246
entropy T*S EENTRO = 0.00132390
eigenvalues EBANDS = -2580.88117507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83197323 eV
energy without entropy = -417.83329713 energy(sigma->0) = -417.83241453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3533
total energy-change (2. order) :-0.2316078E-04 (-0.7185443E-07)
number of electron 674.0000007 magnetization -0.0001059
augmentation part 200.1775494 magnetization -0.0005160
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.050546 electrons x Angstroem
Tr[quadrupol] -14398.780906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 3.163639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22274E-03 rms(broyden)= 0.22119E-03
rms(prec ) = 0.26419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
11.5233 6.5157 3.6504 3.0839 1.9652 1.9652 2.1807 2.0802 2.0802 1.3659
1.0166 0.6323 0.6323 0.8783 0.8783 0.7754 0.7594 0.7594 0.0392 0.5640
0.5640 0.5585 0.4425 0.4425 0.3823 0.3731 0.3484 0.1623 0.1664 0.1793
0.1855 0.2061 0.3278 0.3048 0.2969 0.2944 0.2821 0.2725 0.2645 0.2523
0.2382 0.2416 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81576696
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399898.73962826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49606734
PAW double counting = 61719.05277621 -60097.92818335
entropy T*S EENTRO = 0.00132794
eigenvalues EBANDS = -2580.73031863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83199639 eV
energy without entropy = -417.83332432 energy(sigma->0) = -417.83243903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3337
total energy-change (2. order) :-0.2985333E-05 (-0.5397815E-07)
number of electron 674.0000007 magnetization -0.0001059
augmentation part 200.1775494 magnetization -0.0005160
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.050297 electrons x Angstroem
Tr[quadrupol] -14398.785645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 3.148014 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80014197
Ewald energy TEWEN = 350027.24956210
-Hartree energ DENC = -399898.81591021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49610893
PAW double counting = 61719.01919835 -60097.89466036
entropy T*S EENTRO = 0.00132650
eigenvalues EBANDS = -2580.63839996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83199937 eV
energy without entropy = -417.83332588 energy(sigma->0) = -417.83244154
--------------------------------------------------------------------------------------------------------
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 -73.9299 2 -73.9263 3 -73.9324 4 -73.9210 5 -73.9314
6 -73.9077 7 -73.9261 8 -73.9309 9 -73.9061 10 -73.9232
11 -73.9221 12 -73.9227 13 -73.9090 14 -73.9180 15 -73.9251
16 -73.9133 17 -74.4389 18 -74.4355 19 -74.4445 20 -74.4306
21 -74.4351 22 -74.4338 23 -74.4351 24 -74.4123 25 -74.4420
26 -74.4471 27 -74.4297 28 -74.4145 29 -74.4540 30 -74.4426
31 -74.4093 32 -74.4477 33 -74.4292 34 -74.4094 35 -74.4468
36 -74.4246 37 -74.4161 38 -74.4251 39 -74.4255 40 -74.4188
41 -74.4280 42 -74.4387 43 -74.4378 44 -74.4266 45 -74.4260
46 -74.4307 47 -74.4286 48 -74.4168 49 -74.0013 50 -73.8881
51 -74.1703 52 -73.8992 53 -73.9106 54 -73.9261 55 -73.9057
56 -73.9362 57 -73.8925 58 -73.9030 59 -73.9192 60 -73.9301
61 -73.9362 62 -73.9173 63 -73.9437 64 -73.9327 65 -41.0111
66 -40.8174 67 -39.9762 68 -40.5402 69 -77.6293 70 -77.1026
71 -76.1328 72 -76.2428 73 -94.5165
E-fermi : -0.2618 XC(G=0): -5.1747 alpha+bet : -5.3791
Fermi energy: -0.2617964850
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9609 1.00000
2 -22.1253 1.00000
3 -21.4552 1.00000
4 -20.5235 1.00000
5 -10.3049 1.00000
6 -9.8674 1.00000
7 -9.7258 1.00000
8 -9.3945 1.00000
9 -8.5124 1.00000
10 -8.0358 1.00000
11 -8.0313 1.00000
12 -8.0284 1.00000
13 -8.0263 1.00000
14 -8.0209 1.00000
15 -8.0194 1.00000
16 -7.4191 1.00000
17 -7.3502 1.00000
18 -7.2863 1.00000
19 -7.1016 1.00000
20 -7.0956 1.00000
21 -7.0936 1.00000
22 -6.9729 1.00000
23 -6.9550 1.00000
24 -6.9522 1.00000
25 -6.9509 1.00000
26 -6.9415 1.00000
27 -6.9387 1.00000
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30 -6.9318 1.00000
31 -6.5945 1.00000
32 -6.4923 1.00000
33 -6.4893 1.00000
34 -6.4747 1.00000
35 -6.2791 1.00000
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58 -6.0199 1.00000
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60 -6.0141 1.00000
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62 -5.8371 1.00000
63 -5.8321 1.00000
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74 -5.3589 1.00000
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206 -3.0308 1.00000
207 -3.0092 1.00000
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219 -2.5606 1.00000
220 -2.5590 1.00000
221 -2.5559 1.00000
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229 -2.4842 1.00000
230 -2.4450 1.00000
231 -2.4425 1.00000
232 -2.4375 1.00000
233 -2.3808 1.00000
234 -2.3731 1.00000
235 -2.3503 1.00000
236 -2.2967 1.00000
237 -2.2934 1.00000
238 -2.2900 1.00000
239 -2.2847 1.00000
240 -2.2832 1.00000
241 -2.2711 1.00000
242 -2.2485 1.00000
243 -2.2032 1.00000
244 -2.1989 1.00000
245 -2.1976 1.00000
246 -2.1930 1.00000
247 -2.1271 1.00000
248 -2.0852 1.00000
249 -1.9245 1.00000
250 -1.9159 1.00000
251 -1.9131 1.00000
252 -1.8945 1.00000
253 -1.8931 1.00000
254 -1.8906 1.00000
255 -1.8481 1.00000
256 -1.8394 1.00000
257 -1.8377 1.00000
258 -1.8223 1.00000
259 -1.8151 1.00000
260 -1.8120 1.00000
261 -1.8091 1.00000
262 -1.8048 1.00000
263 -1.7802 1.00000
264 -1.7790 1.00000
265 -1.7759 1.00000
266 -1.7743 1.00000
267 -1.7714 1.00000
268 -1.7638 1.00000
269 -1.6217 1.00000
270 -1.6153 1.00000
271 -1.6132 1.00000
272 -1.5981 1.00000
273 -1.5886 1.00000
274 -1.5848 1.00000
275 -1.5528 1.00000
276 -1.5473 1.00000
277 -1.5348 1.00000
278 -1.5297 1.00000
279 -1.5199 1.00000
280 -1.5018 1.00000
281 -1.4861 1.00000
282 -1.4792 1.00000
283 -1.4765 1.00000
284 -1.4720 1.00000
285 -1.4608 1.00000
286 -1.4540 1.00000
287 -1.4518 1.00000
288 -1.3388 1.00000
289 -1.3337 1.00000
290 -1.3239 1.00000
291 -1.3186 1.00000
292 -1.3157 1.00000
293 -1.3129 1.00000
294 -1.2997 1.00000
295 -1.2194 1.00000
296 -1.2142 1.00000
297 -1.2053 1.00000
298 -1.0312 1.00000
299 -1.0274 1.00000
300 -0.9957 1.00000
301 -0.8264 1.00000
302 -0.8175 1.00000
303 -0.8012 1.00000
304 -0.7958 1.00000
305 -0.7919 1.00000
306 -0.7893 1.00000
307 -0.7410 1.00000
308 -0.7385 1.00000
309 -0.7047 1.00000
310 -0.6068 1.00000
311 -0.6003 1.00000
312 -0.5987 1.00000
313 -0.5896 1.00000
314 -0.5839 1.00000
315 -0.5288 1.00000
316 -0.4895 1.00000
317 -0.4796 1.00000
318 -0.4273 1.00001
319 -0.3995 1.00035
320 -0.3972 1.00044
321 -0.3910 1.00079
322 -0.2902 0.90482
323 -0.2862 0.86322
324 -0.2411 0.18110
325 -0.2368 0.13021
326 -0.2270 0.04169
327 -0.2223 0.01254
328 -0.2197 0.00020
329 -0.2163 -0.01302
330 -0.2151 -0.01682
331 -0.2137 -0.02080
332 -0.2114 -0.02595
333 -0.2103 -0.02797
334 -0.2058 -0.03349
335 -0.1898 -0.03023
336 -0.1632 -0.00876
337 -0.1613 -0.00773
338 -0.1598 -0.00702
339 -0.0209 -0.00000
340 -0.0063 -0.00000
341 -0.0032 -0.00000
342 0.0028 -0.00000
343 0.0148 -0.00000
344 0.0176 -0.00000
345 0.0184 -0.00000
346 0.0210 -0.00000
347 0.0359 -0.00000
348 0.0367 -0.00000
349 0.0381 -0.00000
350 0.0434 -0.00000
351 0.0454 -0.00000
352 0.0477 -0.00000
353 0.1637 -0.00000
354 0.3084 -0.00000
355 0.3137 -0.00000
356 0.3208 -0.00000
357 0.3418 -0.00000
358 0.3426 -0.00000
359 0.3462 -0.00000
360 0.4337 -0.00000
361 0.6801 -0.00000
362 0.6859 -0.00000
363 0.7263 -0.00000
364 1.4919 0.00000
365 1.7986 0.00000
366 1.8003 0.00000
367 1.8030 0.00000
368 1.8049 0.00000
369 1.8056 0.00000
370 1.8064 0.00000
371 2.0681 0.00000
372 2.0795 0.00000
373 2.1062 0.00000
374 2.1105 0.00000
375 2.1221 0.00000
376 2.1312 0.00000
377 2.1374 0.00000
378 2.1458 0.00000
379 2.2804 0.00000
380 2.3223 0.00000
381 2.3248 0.00000
382 2.3354 0.00000
383 2.3392 0.00000
384 2.3496 0.00000
385 2.3775 0.00000
386 2.4699 0.00000
387 2.4750 0.00000
388 2.5006 0.00000
389 2.8110 0.00000
390 2.8163 0.00000
391 2.8235 0.00000
392 3.4113 0.00000
393 3.4372 0.00000
394 3.4457 0.00000
395 3.4517 0.00000
396 3.4776 0.00000
397 3.5409 0.00000
398 4.1838 0.00000
399 4.2633 0.00000
400 4.3237 0.00000
401 4.4208 0.00000
402 4.4356 0.00000
403 4.5267 0.00000
404 4.7535 0.00000
405 5.1244 0.00000
406 5.2255 0.00000
407 5.2388 0.00000
408 5.2752 0.00000
409 5.2911 0.00000
410 5.3195 0.00000
411 5.3647 0.00000
412 5.3998 0.00000
413 5.5169 0.00000
414 5.5436 0.00000
415 5.6524 0.00000
416 5.7576 0.00000
417 5.8002 0.00000
418 5.8303 0.00000
419 5.8653 0.00000
420 5.9396 0.00000
421 5.9637 0.00000
422 6.0366 0.00000
423 6.1340 0.00000
424 6.2374 0.00000
425 6.3133 0.00000
426 6.3388 0.00000
427 6.3796 0.00000
428 6.3886 0.00000
429 6.4433 0.00000
430 6.5421 0.00000
431 6.7121 0.00000
432 6.8197 0.00000
433 6.8344 0.00000
434 6.8787 0.00000
435 6.8944 0.00000
436 7.0251 0.00000
437 7.0367 0.00000
438 7.0953 0.00000
439 7.1130 0.00000
440 7.1372 0.00000
441 7.1816 0.00000
442 7.1965 0.00000
443 7.2090 0.00000
444 7.2936 0.00000
445 7.3588 0.00000
446 7.4085 0.00000
447 7.4139 0.00000
448 7.5152 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.9608 1.00000
2 -22.1251 1.00000
3 -21.4551 1.00000
4 -20.5235 1.00000
5 -10.3047 1.00000
6 -9.7263 1.00000
7 -9.6234 1.00000
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10 -8.3348 1.00000
11 -8.3319 1.00000
12 -8.2725 1.00000
13 -7.6401 1.00000
14 -7.4469 1.00000
15 -7.4421 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64621
E6 (eV) : -19.8950
E8 (eV) : -17.7512
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385695.85181384930.48372************ -251.37500 224.52279 157.35039
Hartree395860.99929395246.62760************ -119.67876 162.22776 178.13502
E(xc) -2990.48821 -2991.08378 -3010.26514 -0.52798 0.22822 -0.18380
Local ************************799620.87241 345.46971 -381.52702 -341.97396
n-local 308.24499 308.43947 243.95888 -0.46642 -0.04265 -0.51701
augment 3336.11433 3336.54545 3450.94642 1.10696 -0.62464 0.27394
Kinetic 9849.84170 9854.69931 10176.61523 25.63811 -5.25191 7.68424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62104 -39.55574 -26.57588 0.00443 -0.01625 -0.03559
-------------------------------------------------------------------------------------
Total -67.26325 -66.66045 1.09974 0.17106 -0.48370 0.73324
in kB -34.84620 -34.53391 0.56973 0.08862 -0.25059 0.37986
external pressure = -22.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.161E+01 0.145E+02 -.774E+03 0.165E+01 -.145E+02 0.774E+03 -.376E-01 -.163E-01 0.466E+00 -.224E-03 0.496E-03 -.102E-03
-.105E+01 -.116E+01 -.786E+03 0.108E+01 0.117E+01 0.785E+03 -.181E-01 0.169E-02 0.444E+00 -.165E-03 0.542E-03 0.408E-03
0.399E+01 0.108E+02 -.781E+03 -.399E+01 -.108E+02 0.781E+03 0.782E-02 0.187E-01 0.407E+00 -.534E-03 0.650E-03 -.296E-03
0.541E+01 -.558E+01 -.776E+03 -.537E+01 0.558E+01 0.775E+03 -.420E-01 -.395E-02 0.506E+00 0.701E-03 0.150E-03 0.535E-04
-.115E+02 -.779E+01 -.771E+03 0.115E+02 0.777E+01 0.771E+03 0.155E-02 0.190E-01 0.413E+00 -.897E-04 -.322E-03 -.608E-04
-.136E+02 0.100E+02 -.748E+03 0.136E+02 -.101E+02 0.748E+03 -.255E-02 0.869E-01 0.477E+00 -.237E-03 -.304E-03 -.393E-03
-.618E+01 -.130E+02 -.738E+03 0.617E+01 0.130E+02 0.737E+03 0.165E-02 -.268E-01 0.368E+00 -.790E-03 -.202E-03 -.332E-03
-.424E+01 0.416E+01 -.776E+03 0.428E+01 -.422E+01 0.776E+03 -.446E-01 0.593E-01 0.501E+00 0.438E-03 -.952E-03 -.293E-03
-.572E+01 -.941E+01 -.777E+03 0.571E+01 0.941E+01 0.776E+03 0.546E-02 -.442E-02 0.453E+00 -.663E-03 0.904E-03 0.177E-03
0.138E+01 0.122E+01 -.784E+03 -.140E+01 -.117E+01 0.783E+03 0.238E-01 -.381E-01 0.465E+00 -.139E-03 0.103E-03 -.903E-04
0.128E+01 -.143E+02 -.763E+03 -.135E+01 0.143E+02 0.763E+03 0.614E-01 -.431E-01 0.548E+00 0.132E-03 0.496E-03 -.906E-04
-.367E+01 0.462E+01 -.785E+03 0.367E+01 -.462E+01 0.785E+03 -.236E-02 0.705E-02 0.372E+00 0.899E-03 0.587E-05 0.584E-04
-.300E+02 0.250E+02 -.240E+04 0.304E+02 -.252E+02 0.240E+04 -.332E+00 0.179E+00 0.163E+01 -.497E-03 -.920E-04 -.126E-02
0.959E+01 0.761E+02 -.257E+04 -.947E+01 -.765E+02 0.257E+04 -.116E+00 0.355E+00 0.993E+00 -.480E-03 0.390E-04 -.110E-02
0.622E+02 0.330E+02 -.246E+04 -.626E+02 -.333E+02 0.246E+04 0.354E+00 0.281E+00 0.222E+01 0.886E-04 -.425E-03 -.120E-02
-.297E+02 0.570E+02 -.259E+04 0.297E+02 -.570E+02 0.259E+04 -.142E-01 0.664E-01 0.641E+00 0.430E-03 -.322E-03 -.106E-02
0.111E+02 -.840E+02 -.251E+04 -.110E+02 0.845E+02 0.251E+04 -.144E+00 -.472E+00 0.846E+00 0.639E-04 0.151E-03 -.134E-02
0.500E+01 -.213E+02 -.263E+04 -.502E+01 0.213E+02 0.263E+04 0.190E-01 -.974E-02 0.903E+00 0.602E-03 0.629E-03 -.106E-02
0.439E+02 -.474E+02 -.258E+04 -.441E+02 0.477E+02 0.258E+04 0.147E+00 -.256E+00 0.721E+00 0.189E-03 -.518E-04 -.940E-03
0.246E+01 0.104E+02 -.263E+04 -.246E+01 -.105E+02 0.263E+04 0.289E-03 0.365E-01 0.947E+00 -.164E-03 0.244E-03 -.607E-03
0.287E+02 0.382E+02 -.262E+04 -.289E+02 -.385E+02 0.262E+04 0.137E+00 0.298E+00 0.112E+01 -.224E-03 -.224E-03 -.130E-02
0.313E+02 0.863E+01 -.261E+04 -.317E+02 -.864E+01 0.260E+04 0.320E+00 0.437E-02 0.107E+01 0.224E-03 -.676E-03 -.104E-02
-.916E+01 0.182E+02 -.263E+04 0.916E+01 -.182E+02 0.263E+04 -.221E-02 0.860E-02 0.948E+00 0.273E-03 -.630E-03 -.129E-02
-.566E+02 0.114E+02 -.257E+04 0.567E+02 -.114E+02 0.257E+04 -.154E+00 0.312E-02 0.746E+00 0.180E-03 -.502E-03 -.968E-03
-.602E+01 -.711E+00 -.263E+04 0.603E+01 0.684E+00 0.263E+04 -.127E-01 0.287E-01 0.967E+00 -.187E-03 0.467E-03 -.848E-03
-.434E+02 -.614E+02 -.256E+04 0.435E+02 0.614E+02 0.256E+04 -.678E-01 -.509E-02 0.421E+00 -.240E-03 0.414E-03 -.975E-03
-.128E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.462E-01 -.248E-02 0.940E+00 -.250E-03 0.700E-03 -.122E-02
-.130E+02 -.230E+02 -.262E+04 0.130E+02 0.230E+02 0.262E+04 0.223E-01 0.144E-02 0.965E+00 -.133E-04 0.328E-03 -.669E-03
-.543E+02 0.826E+02 -.277E+03 0.588E+02 -.892E+02 0.276E+03 -.456E+01 0.655E+01 0.153E+01 -.217E-04 -.448E-04 -.141E-03
-.480E+02 -.719E+02 -.263E+03 0.518E+02 0.780E+02 0.260E+03 -.375E+01 -.612E+01 0.320E+01 -.252E-04 -.611E-06 -.147E-03
-.411E+02 0.435E+01 -.312E+03 0.485E+02 -.459E+01 0.313E+03 -.743E+01 0.185E+00 -.126E+01 -.278E-04 -.257E-04 -.129E-03
0.432E+02 -.847E+02 -.319E+03 -.458E+02 0.923E+02 0.320E+03 0.263E+01 -.766E+01 -.810E+00 -.304E-04 -.464E-05 -.840E-04
0.136E+01 0.318E+02 -.172E+04 -.357E+02 -.300E+02 0.174E+04 0.343E+02 -.169E+01 -.201E+02 -.271E-03 -.134E-03 -.957E-03
0.145E+03 0.521E+02 -.187E+04 -.169E+03 -.878E+02 0.187E+04 0.234E+02 0.358E+02 -.168E+00 -.245E-03 -.223E-03 -.641E-03
-.312E+03 0.320E+02 -.145E+04 0.360E+03 -.332E+02 0.144E+04 -.482E+02 0.138E+01 0.740E+01 0.275E-03 -.139E-03 0.312E-03
0.144E+03 -.244E+03 -.144E+04 -.168E+03 0.286E+03 0.145E+04 0.242E+02 -.418E+02 -.100E+02 -.263E-03 0.265E-03 0.511E-03
0.898E+02 0.194E+03 -.148E+04 -.939E+02 -.202E+03 0.149E+04 0.456E+01 0.776E+01 -.173E+01 -.811E-04 -.169E-03 0.298E-03
-----------------------------------------------------------------------------------------------
-.251E+02 0.525E+01 0.224E+02 0.412E-12 0.853E-13 0.359E-10 0.251E+02 -.525E+01 -.224E+02 -.687E-03 -.441E-03 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06400 6.39223 29.04844 -0.001982 0.002143 -0.073348
9.67898 8.79123 29.04661 0.000746 -0.003038 -0.069792
8.29396 6.39255 29.04751 0.001578 0.001748 -0.078730
6.90710 8.79306 29.04357 -0.000661 0.000972 -0.087829
12.45074 3.99091 0.00172 -0.002360 -0.001488 -0.064752
11.06470 1.59167 29.04771 -0.007879 -0.001901 -0.086174
9.67953 3.99062 29.04577 -0.000751 -0.002923 -0.087415
2.75015 1.59195 0.00308 -0.003370 -0.000317 -0.067349
15.22125 8.79345 29.04366 -0.000199 0.008125 -0.081629
13.83523 6.39181 29.04968 -0.001264 0.005590 -0.067806
12.45029 8.79178 29.04556 0.000615 0.001450 -0.083207
5.52068 6.39243 29.04671 0.002181 0.003327 -0.072054
8.29384 1.58969 29.04687 0.007236 -0.001544 -0.086793
6.90712 3.99023 29.04661 0.004223 -0.000081 -0.067035
5.52074 1.58991 0.00045 0.003980 -0.002950 -0.069034
4.13424 3.99036 0.00134 0.000011 0.000534 -0.079377
12.45075 7.18952 2.28132 -0.000620 -0.008839 0.056855
11.06686 4.79074 2.28199 0.007157 0.003895 0.048960
9.68021 7.19039 2.28355 0.001348 -0.000994 0.068947
13.84000 4.78875 2.29275 0.018685 -0.015065 0.102825
11.06448 9.59048 2.28209 -0.008115 -0.000923 0.055258
4.13718 2.39352 2.29665 -0.011584 0.017699 0.087985
8.29596 9.59252 2.28015 0.008558 0.002265 0.049537
12.45980 2.39429 2.29196 0.032884 0.017295 0.078925
8.29439 4.78989 2.27582 0.005428 0.008841 0.043786
6.90851 7.19219 2.27561 0.006846 0.001947 0.049303
5.52069 4.78959 2.28237 -0.021111 -0.009463 0.082378
15.22225 7.18873 2.27734 0.001499 -0.025981 0.062565
9.68188 2.39018 2.28096 0.010302 -0.008229 0.051029
13.83695 9.59276 2.28015 0.007564 0.006412 0.047690
6.90398 2.39129 2.28165 -0.023227 0.008562 0.057631
16.61034 9.59535 2.27644 0.002920 0.006452 0.044326
5.51222 3.19102 4.55328 -0.013382 -0.004071 -0.001426
4.13796 5.58504 4.55207 0.001552 0.007658 0.012247
2.76592 3.19532 4.58114 0.005863 0.008266 0.029644
12.45051 5.58698 4.54297 0.000239 0.002373 0.022904
6.91083 0.78892 4.53685 0.003359 0.006676 0.014251
11.06913 7.98762 4.53855 0.004702 0.007331 0.013503
4.13597 0.78319 4.54401 0.000120 0.005165 0.021842
13.84162 7.99164 4.53019 0.001396 0.003436 0.017486
9.68203 5.58299 4.53869 0.001738 0.001431 0.008516
8.29917 3.18044 4.52426 -0.000664 0.005744 0.015792
6.91378 5.59421 4.52405 -0.002885 0.001711 0.020138
11.07314 3.18350 4.53654 -0.005218 0.006458 0.021854
8.29365 7.99110 4.53453 -0.001099 0.002787 0.016434
1.36723 0.79201 4.53746 -0.003593 0.002605 0.013913
5.52087 7.99768 4.52175 -0.002737 -0.000989 0.019188
9.68334 0.78868 4.54137 -0.000879 0.004051 0.013870
6.92071 3.98228 6.77902 0.016204 -0.000675 -0.057714
5.52672 1.56348 6.83616 0.000220 0.018021 -0.006693
4.12102 3.98709 6.90395 0.015625 -0.008329 -0.016587
8.29837 1.57821 6.84729 -0.004665 0.018970 -0.002394
5.53467 6.41058 6.80960 -0.001923 -0.013306 0.009573
15.22539 8.78895 6.83907 -0.000859 0.007746 -0.015860
13.82536 6.40394 6.83079 0.002834 -0.000872 -0.002313
12.45367 8.78381 6.84028 -0.000201 0.006700 -0.013982
2.74458 1.56553 6.84787 -0.001332 0.006422 -0.005687
12.43152 3.98577 6.84746 0.000420 0.002248 -0.012060
11.06641 1.58161 6.84485 -0.010179 0.005095 -0.012645
9.68762 3.98225 6.83812 -0.028941 0.010934 0.008820
9.68206 8.77936 6.84285 -0.004758 0.002343 -0.016872
8.30461 6.38991 6.84139 -0.023476 -0.022464 0.023885
6.91166 8.78562 6.83602 -0.002815 -0.001347 -0.016864
11.06409 6.38564 6.84466 -0.005935 0.005228 -0.017291
7.52297 3.45354 9.38830 -0.046648 -0.008934 -0.079811
7.44684 4.99333 9.17252 -0.033604 -0.018965 -0.016730
5.25638 4.26912 9.35107 -0.059338 -0.048578 -0.061023
3.98087 5.19497 9.28314 -0.006329 -0.130874 0.001925
6.95888 4.23508 9.58188 0.001661 0.024883 -0.339600
4.27182 4.26206 9.18515 -0.093294 0.041824 -0.046499
8.64189 4.37468 11.74729 -0.438301 0.143745 0.330776
6.51954 5.63347 12.24450 0.268111 -0.230895 -0.178042
7.19726 4.37361 11.96962 0.428373 0.116928 0.517854
-----------------------------------------------------------------------------------
total drift: 0.000174 0.000181 0.000780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4782099440 eV
energy without entropy= -455.4795364485 energy(sigma->0) = -455.47865211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.204 7.794
5 0.376 0.215 7.202 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.794
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.215 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.215 7.203 7.794
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.365 0.273 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.197 7.839
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.200 7.839
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.197 7.836
31 0.365 0.274 7.201 7.840
32 0.366 0.274 7.196 7.837
33 0.366 0.274 7.196 7.836
34 0.365 0.272 7.198 7.835
35 0.366 0.274 7.192 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.367 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.224 7.215 7.813
50 0.374 0.213 7.210 7.797
51 0.353 0.232 7.175 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.152 0.620 0.349 2.120
66 1.141 0.622 0.343 2.106
67 1.140 0.691 0.338 2.169
68 1.164 0.619 0.346 2.129
69 0.147 0.642 0.000 0.789
70 0.147 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.523 0.691 0.109 1.323
--------------------------------------------------
tot 29.42 21.43 462.32 513.17
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): 6012.262
User time (sec): 4799.279
System time (sec): 1212.983
Elapsed time (sec): 6016.545
Maximum memory used (kb): 218448.
Average memory used (kb): N/A
Minor page faults: 552500
Major page faults: 7
Voluntary context switches: 3866