iterations/neb1_max1_image03_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 22:49:49
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 2.78 25 2.78
19 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78
23 2.79
5 0.915 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.915 0.166 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.78 29 2.78
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 2.78 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.78
22 2.79
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 28 2.79 30 2.79
32 2.79
10 0.915 0.666 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.79
11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 10 2.77 9 2.77 4 2.77 16 2.77 3 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.665 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 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 2.78 27 2.79
31 2.79
15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.79
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 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.77 10 2.78 1 2.79 11 2.79
18 0.749 0.499 0.078- 41 2.77 36 2.77 17 2.77 44 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 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 24 2.77 36 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
16 2.79 5 2.79 35 2.79 10 2.79
21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 19 2.77 39 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.78 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77
35 2.79 16 2.79 8 2.79 15 2.79
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.78 5 2.79 6 2.80 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.78 14 2.78 3 2.78
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 32 2.77 27 2.77
25 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 34 2.79 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78
24 2.78 6 2.78 7 2.79 13 2.79
30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77
32 2.77 13 2.78 11 2.79 9 2.79
31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.78
15 2.78 33 2.78 14 2.79 13 2.79
32 0.999 0.999 0.078- 47 2.76 29 2.77 23 2.77 46 2.77 48 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 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 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78
47 2.78 28 2.79 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 2.79 58 2.79
57 2.79 20 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.77 41 2.77 38 2.77 18 2.77 44 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 21 2.77 31 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 2.77 19 2.77 36 2.77 21 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- 45 2.77 22 2.77 46 2.77 38 2.77 21 2.77 23 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- 30 2.76 28 2.76 17 2.77 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 2.77 43 2.77 36 2.77 42 2.77 19 2.77 25 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 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 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 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 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.81 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 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 46 2.77 32 2.77 29 2.77 37 2.77
30 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 33 2.80
51 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 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 50 2.77 49 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 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 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 59 2.76 61 2.76 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 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 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 63 2.77 53 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 0.498 0.360 0.323- 69 0.97 66 1.54 67 2.41 49 2.73
66 0.412 0.519 0.316- 69 0.96 65 1.54 67 2.31 49 2.65
67 0.251 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71
68 0.089 0.540 0.319- 70 0.96 67 1.57 51 2.67
69 0.408 0.442 0.330- 66 0.96 65 0.97
70 0.163 0.445 0.316- 68 0.96 67 0.99
71 0.550 0.454 0.404-
72 0.298 0.582 0.421-
73 0.419 0.461 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)
0.665051710 0.665734080 0.999962390
0.415184160 0.915606550 0.999894620
0.415176600 0.665770320 0.999935440
0.165083530 0.915785830 0.999808630
0.915180480 0.415649650 0.000154600
0.915119420 0.165774150 0.999952070
0.665232950 0.415619110 0.999885180
0.165147140 0.165796960 0.000203080
0.914986090 0.915793080 0.999806160
0.915036720 0.665671640 0.000003260
0.665126840 0.915649010 0.999874440
0.165043900 0.665746200 0.999903530
0.665247080 0.165563830 0.999923110
0.415173800 0.415573670 0.999894120
0.415119180 0.165590390 0.000114040
0.165078250 0.415585140 0.000157580
0.748596860 0.748810480 0.078432640
0.748694180 0.498921800 0.078464910
0.498662370 0.748873210 0.078495240
0.998827010 0.498800690 0.078769670
0.498564500 0.998843640 0.078461610
0.248580220 0.249191840 0.078923520
0.248694240 0.999048580 0.078400570
0.999060590 0.249290430 0.078775070
0.498677840 0.498813600 0.078258110
0.248552080 0.749050290 0.078244690
0.248578330 0.498867250 0.078432480
0.998568980 0.748801010 0.078284610
0.748736880 0.248971390 0.078428800
0.748469700 0.999046460 0.078403130
0.498267410 0.249011450 0.078441180
0.998517210 0.999320780 0.078277730
0.331036330 0.332350900 0.156756430
0.082376450 0.581662730 0.156701950
0.083052730 0.332752160 0.157686950
0.832031950 0.581869140 0.156370940
0.582234950 0.082134800 0.156165490
0.582424840 0.831878240 0.156225450
0.332257480 0.081536340 0.156408010
0.832282330 0.832315080 0.155929790
0.582529280 0.581452570 0.156237440
0.582938340 0.331209620 0.155719340
0.332272540 0.582637920 0.155711130
0.832987410 0.331532290 0.156148120
0.331911570 0.832252990 0.156084050
0.082076230 0.082472770 0.156187860
0.081474310 0.832959460 0.155635120
0.832324260 0.082122780 0.156320220
0.416756360 0.414752760 0.233411470
0.417082070 0.162764320 0.235317570
0.163967370 0.415297230 0.237671490
0.666330320 0.164288880 0.235697050
0.165321720 0.667714590 0.234378540
0.915585690 0.915341340 0.235426590
0.913486670 0.666971780 0.235126730
0.665846910 0.914813480 0.235467170
0.166017870 0.163023520 0.235723710
0.913693250 0.415105390 0.235715310
0.915807090 0.164705850 0.235623990
0.666519610 0.414710870 0.235366590
0.416098050 0.914356480 0.235558590
0.416304640 0.665593580 0.235465310
0.165884740 0.915023110 0.235321660
0.665412620 0.665039090 0.235620650
0.498260770 0.360477330 0.323196880
0.411767450 0.518826130 0.315977470
0.251491380 0.444837930 0.321873950
0.089332500 0.540457760 0.319462140
0.408294210 0.441660560 0.329816920
0.163019630 0.445387110 0.316308720
0.550232750 0.454451850 0.404195880
0.298102170 0.582248840 0.421224490
0.419301120 0.460757360 0.411578020
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)
0.66505171 0.66573408 0.99996239
0.41518416 0.91560655 0.99989462
0.41517660 0.66577032 0.99993544
0.16508353 0.91578583 0.99980863
0.91518048 0.41564965 0.00015460
0.91511942 0.16577415 0.99995207
0.66523295 0.41561911 0.99988518
0.16514714 0.16579696 0.00020308
0.91498609 0.91579308 0.99980616
0.91503672 0.66567164 0.00000326
0.66512684 0.91564901 0.99987444
0.16504390 0.66574620 0.99990353
0.66524708 0.16556383 0.99992311
0.41517380 0.41557367 0.99989412
0.41511918 0.16559039 0.00011404
0.16507825 0.41558514 0.00015758
0.74859686 0.74881048 0.07843264
0.74869418 0.49892180 0.07846491
0.49866237 0.74887321 0.07849524
0.99882701 0.49880069 0.07876967
0.49856450 0.99884364 0.07846161
0.24858022 0.24919184 0.07892352
0.24869424 0.99904858 0.07840057
0.99906059 0.24929043 0.07877507
0.49867784 0.49881360 0.07825811
0.24855208 0.74905029 0.07824469
0.24857833 0.49886725 0.07843248
0.99856898 0.74880101 0.07828461
0.74873688 0.24897139 0.07842880
0.74846970 0.99904646 0.07840313
0.49826741 0.24901145 0.07844118
0.99851721 0.99932078 0.07827773
0.33103633 0.33235090 0.15675643
0.08237645 0.58166273 0.15670195
0.08305273 0.33275216 0.15768695
0.83203195 0.58186914 0.15637094
0.58223495 0.08213480 0.15616549
0.58242484 0.83187824 0.15622545
0.33225748 0.08153634 0.15640801
0.83228233 0.83231508 0.15592979
0.58252928 0.58145257 0.15623744
0.58293834 0.33120962 0.15571934
0.33227254 0.58263792 0.15571113
0.83298741 0.33153229 0.15614812
0.33191157 0.83225299 0.15608405
0.08207623 0.08247277 0.15618786
0.08147431 0.83295946 0.15563512
0.83232426 0.08212278 0.15632022
0.41675636 0.41475276 0.23341147
0.41708207 0.16276432 0.23531757
0.16396737 0.41529723 0.23767149
0.66633032 0.16428888 0.23569705
0.16532172 0.66771459 0.23437854
0.91558569 0.91534134 0.23542659
0.91348667 0.66697178 0.23512673
0.66584691 0.91481348 0.23546717
0.16601787 0.16302352 0.23572371
0.91369325 0.41510539 0.23571531
0.91580709 0.16470585 0.23562399
0.66651961 0.41471087 0.23536659
0.41609805 0.91435648 0.23555859
0.41630464 0.66559358 0.23546531
0.16588474 0.91502311 0.23532166
0.66541262 0.66503909 0.23562065
0.49826077 0.36047733 0.32319688
0.41176745 0.51882613 0.31597747
0.25149138 0.44483793 0.32187395
0.08933250 0.54045776 0.31946214
0.40829421 0.44166056 0.32981692
0.16301963 0.44538711 0.31630872
0.55023275 0.45445185 0.40419588
0.29810217 0.58224884 0.42122449
0.41930112 0.46075736 0.41157802
position of ions in cartesian coordinates (Angst):
11.06382517 6.39207035 29.05131770
9.67872418 8.79123010 29.04934882
8.29368575 6.39241831 29.05053474
6.90687738 8.79295147 29.04685060
12.45064729 3.99087546 0.00449150
11.06479802 1.59168662 29.05101788
9.67933477 3.99058223 29.04907456
2.75005693 1.59190563 0.00589996
15.22101213 8.79302108 29.04677884
13.83503780 6.39147083 0.00009471
12.45004901 8.79163778 29.04876254
5.52035586 6.39218673 29.04960767
8.29332252 1.58966723 29.05017652
6.90670213 3.99014594 29.04933429
5.52032678 1.58992224 0.00331314
4.13398140 3.99025607 0.00457808
12.45061174 7.18973148 2.27865724
11.06644535 4.79041609 2.27959476
9.67996082 7.19033378 2.28047592
13.83897161 4.78925325 2.28844878
11.06457429 9.59043410 2.27949889
4.13736646 2.39262465 2.29291849
8.29542383 9.59240184 2.27772553
12.45841367 2.39357127 2.28860566
8.29393943 4.78937720 2.27358673
6.90799473 7.19203402 2.27319684
5.52140862 4.78989232 2.27865259
15.22197509 7.18964055 2.27435661
9.68133119 2.39050800 2.27854568
13.83637253 9.59238148 2.27779991
6.90462334 2.39089263 2.27890535
16.61014490 9.59501537 2.27415673
5.51253717 3.19107944 4.55415213
4.13771762 5.58485618 4.55256936
2.76539221 3.19493215 4.58118598
12.45021727 5.58683804 4.54295272
6.91049071 0.78862032 4.53698390
11.06876116 7.98730964 4.53872588
4.13569801 0.78287418 4.54402969
13.84132772 7.99150398 4.53013625
9.68169693 5.58283832 4.53907422
8.29902290 3.18012140 4.52402217
6.91369645 5.59421951 4.52378365
11.07308059 3.18321953 4.53647926
8.29342304 7.99090782 4.53461787
1.36715460 0.79186535 4.53763380
5.52076651 7.99769102 4.52157537
9.68313920 0.78850490 4.54147918
6.91969714 3.98226394 6.78116581
5.52642297 1.56278763 6.83654261
4.12006917 3.98749169 6.90492966
8.29826467 1.57742575 6.84756742
5.53434769 6.41108629 6.80926152
15.22515564 8.78868368 6.83970990
13.82505981 6.40395418 6.83099825
12.45340064 8.78361541 6.84088885
2.74433620 1.56527635 6.84834195
12.43114144 3.98564973 6.84809791
11.06650008 1.58142930 6.84544485
9.68856505 3.98186173 6.83796676
9.68192669 8.77922751 6.84354482
8.30521247 6.39072134 6.84083481
6.91153222 8.78562818 6.83666143
11.06397390 6.38539738 6.84534781
7.52245524 3.46113640 9.38964838
7.44131110 4.98152825 9.17990712
5.25419649 4.27112781 9.35121408
3.98642097 5.18922514 9.28114519
6.97504017 4.24062018 9.58197650
4.27636341 4.27640078 9.18953073
8.61960642 4.36343622 11.74286457
6.53269614 5.59048374 12.23758674
7.20293483 4.42397881 11.95733353
--------------------------------------------------------------------------------------------------------
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 4715 (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) : 0.4224111E+04 (-0.2538921E+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] -14409.020183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010973 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122912
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400632.51106574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21627574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00049956
eigenvalues EBANDS = 2455.20447350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.11132260 eV
energy without entropy = 4224.11182216 energy(sigma->0) = 4224.11148912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329163E+04 (-0.3931574E+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] -14409.020183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010973 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122912
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400632.51106574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21627574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00141414
eigenvalues EBANDS = -1873.96064533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.05188253 eV
energy without entropy = -105.05329667 energy(sigma->0) = -105.05235391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215637E+03 (-0.3011207E+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] -14409.020183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010973 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122912
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400632.51106574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21627574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00811064
eigenvalues EBANDS = -2195.53099798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.61553868 eV
energy without entropy = -426.62364932 energy(sigma->0) = -426.61824223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8494169E+01 (-0.8351067E+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] -14409.020183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010973 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122912
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400632.51106574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21627574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01558724
eigenvalues EBANDS = -2204.03264347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10970758 eV
energy without entropy = -435.12529481 energy(sigma->0) = -435.11490332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.2929178E+00 (-0.2921436E+00)
number of electron 674.0000006 magnetization 69.8790056
augmentation part 188.3931885 magnetization 53.6243659
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14409.020183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10214E+02 rms(broyden)= 0.10213E+02
rms(prec ) = 0.10287E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122912
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400632.51106574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21627574
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01545518
eigenvalues EBANDS = -2204.32542919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40262535 eV
energy without entropy = -435.41808053 energy(sigma->0) = -435.40777708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4582956E+02 (-0.1088014E+02)
number of electron 674.0000007 magnetization 67.0404032
augmentation part 199.5584659 magnetization 51.1205855
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.887957 electrons x Angstroem
Tr[quadrupol] -14396.472480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023067 eV
added-field ion interaction 44.977960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73377E+01 rms(broyden)= 0.73371E+01
rms(prec ) = 0.78832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.60709502
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -399781.54853770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.12457275
PAW double counting = 52289.18064224 -50581.28647658
entropy T*S EENTRO = 0.00836554
eigenvalues EBANDS = -2969.36771457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.57306745 eV
energy without entropy = -389.58143299 energy(sigma->0) = -389.57585596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.4623225E+03 (-0.5029829E+02)
number of electron 674.0000007 magnetization 65.5085378
augmentation part 180.6689450 magnetization 44.4882147
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.962220 electrons x Angstroem
Tr[quadrupol] -14395.298456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.418091 eV
added-field ion interaction -498.068470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15421E+02 rms(broyden)= 0.15421E+02
rms(prec ) = 0.20790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.0784 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 854.16564200
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400651.22848348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74365446
PAW double counting = 56405.72177833 -54731.27093838
entropy T*S EENTRO = 0.01675676
eigenvalues EBANDS = -1977.75293731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.89554177 eV
energy without entropy = -851.91229853 energy(sigma->0) = -851.90112735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.3496846E+03 (-0.1220425E+02)
number of electron 674.0000007 magnetization 62.7209894
augmentation part 195.5036557 magnetization 50.5003088
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.319528 electrons x Angstroem
Tr[quadrupol] -14410.927735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.157401 eV
added-field ion interaction 124.412337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93158E+01 rms(broyden)= 0.93154E+01
rms(prec ) = 0.10466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.4085 0.3233 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1477.90713833
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400363.06366868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03316370
PAW double counting = 58454.82695404 -56805.40406517
entropy T*S EENTRO = -0.00521832
eigenvalues EBANDS = -2514.21425840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.21096865 eV
energy without entropy = -502.20575033 energy(sigma->0) = -502.20922921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.8001280E+02 (-0.6896120E+01)
number of electron 674.0000007 magnetization 59.9980905
augmentation part 200.0015144 magnetization 50.0286458
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.401258 electrons x Angstroem
Tr[quadrupol] -14385.765879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004710 eV
added-field ion interaction -22.719431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59343E+01 rms(broyden)= 0.59340E+01
rms(prec ) = 0.79673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.6955 0.6708 0.3751 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92806079
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -399730.83618034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61347592
PAW double counting = 61271.13803348 -59651.19119964
entropy T*S EENTRO = -0.01753133
eigenvalues EBANDS = -2894.54181091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.19816618 eV
energy without entropy = -422.18063485 energy(sigma->0) = -422.19232240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.3119271E+02 (-0.4318791E+01)
number of electron 674.0000007 magnetization 58.2771278
augmentation part 199.7974748 magnetization 44.0042033
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.695122 electrons x Angstroem
Tr[quadrupol] -14417.361554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.212503 eV
added-field ion interaction -112.393019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44610E+01 rms(broyden)= 0.44607E+01
rms(prec ) = 0.64449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
1.8085 0.5817 0.5817 0.3521 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.04668015
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400444.23223891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.61290540
PAW double counting = 61775.90587362 -60148.51005029
entropy T*S EENTRO = -0.02503367
eigenvalues EBANDS = -2071.51257983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.00545768 eV
energy without entropy = -390.98042401 energy(sigma->0) = -390.99711312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.9651860E+01 (-0.2333786E+01)
number of electron 674.0000006 magnetization 56.6137914
augmentation part 199.5576067 magnetization 39.9258479
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.249819 electrons x Angstroem
Tr[quadrupol] -14431.295896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045699 eV
added-field ion interaction -67.036428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42835E+01 rms(broyden)= 0.42833E+01
rms(prec ) = 0.53113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
2.0815 0.6753 0.4340 0.4340 0.1261 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.57007621
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400683.40138020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.86452835
PAW double counting = 62277.62393920 -60651.70600978
entropy T*S EENTRO = -0.01899182
eigenvalues EBANDS = -1867.99474577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.35359796 eV
energy without entropy = -381.33460614 energy(sigma->0) = -381.34726736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10028
total energy-change (2. order) : 0.7246749E+01 (-0.7832712E+00)
number of electron 674.0000007 magnetization 55.5279251
augmentation part 200.5412133 magnetization 39.0645614
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.350632 electrons x Angstroem
Tr[quadrupol] -14423.282822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003597 eV
added-field ion interaction -19.852954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28858E+01 rms(broyden)= 0.28850E+01
rms(prec ) = 0.36592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
2.0687 0.4863 0.4863 0.5422 0.5422 0.1256 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.79565153
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400483.64879941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.28271090
PAW double counting = 63060.66984330 -61443.70466067
entropy T*S EENTRO = 0.00845637
eigenvalues EBANDS = -2096.21903706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.10684920 eV
energy without entropy = -374.11530557 energy(sigma->0) = -374.10966799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.9503496E-01 (-0.3743433E+00)
number of electron 674.0000007 magnetization 54.8490011
augmentation part 200.9096844 magnetization 39.0252831
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.100601 electrons x Angstroem
Tr[quadrupol] -14415.963077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 5.696067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22111E+01 rms(broyden)= 0.22111E+01
rms(prec ) = 0.27675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6108
2.0751 0.5693 0.5693 0.1257 0.4809 0.4809 0.3424 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34797368
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400318.41416462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09355713
PAW double counting = 62999.04939001 -61382.32158349
entropy T*S EENTRO = -0.00252019
eigenvalues EBANDS = -2284.47345262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.01181424 eV
energy without entropy = -374.00929405 energy(sigma->0) = -374.01097418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) : 0.5948879E+00 (-0.1427774E+00)
number of electron 674.0000007 magnetization 53.3013448
augmentation part 200.9663909 magnetization 37.6669641
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.230365 electrons x Angstroem
Tr[quadrupol] -14411.921990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction 8.919445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14360E+01 rms(broyden)= 0.14359E+01
rms(prec ) = 0.16403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.1017 0.8031 0.8031 0.4783 0.4783 0.4955 0.1257 0.2590 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.57009514
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400235.20987035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37326157
PAW double counting = 62996.52159143 -61379.80887258
entropy T*S EENTRO = -0.01769339
eigenvalues EBANDS = -2368.55442398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41692630 eV
energy without entropy = -373.39923291 energy(sigma->0) = -373.41102850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.4676922E+01 (-0.1386376E+00)
number of electron 674.0000007 magnetization 51.2452598
augmentation part 201.1515695 magnetization 35.5866847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.490917 electrons x Angstroem
Tr[quadrupol] -14404.772354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007051 eV
added-field ion interaction 17.542974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12760E+01 rms(broyden)= 0.12759E+01
rms(prec ) = 0.14020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
2.0807 0.9961 0.9961 0.5427 0.5427 0.3649 0.3649 0.1257 0.2374 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.18812588
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400098.58689877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45574453
PAW double counting = 63061.12368855 -61444.82465138
entropy T*S EENTRO = -0.00971570
eigenvalues EBANDS = -2514.14912730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.09384835 eV
energy without entropy = -378.08413266 energy(sigma->0) = -378.09060979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.5291415E+01 (-0.1421075E+00)
number of electron 674.0000007 magnetization 48.0623504
augmentation part 201.0722328 magnetization 32.8826883
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.790112 electrons x Angstroem
Tr[quadrupol] -14402.188171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018264 eV
added-field ion interaction 49.451430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12200E+01 rms(broyden)= 0.12200E+01
rms(prec ) = 0.14174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
1.9106 1.2730 1.2730 0.6468 0.6468 0.4276 0.4276 0.1257 0.3015 0.2679
0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.08536895
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400043.30909682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17674681
PAW double counting = 63062.73050957 -61444.92341769
entropy T*S EENTRO = -0.01227292
eigenvalues EBANDS = -2604.84208760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38526385 eV
energy without entropy = -383.37299093 energy(sigma->0) = -383.38117288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.6599200E+01 (-0.2732862E+00)
number of electron 674.0000007 magnetization 46.1990201
augmentation part 200.6311927 magnetization 31.7508174
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.016630 electrons x Angstroem
Tr[quadrupol] -14401.633880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030237 eV
added-field ion interaction 72.728398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96708E+00 rms(broyden)= 0.96704E+00
rms(prec ) = 0.10248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
1.8676 1.8676 0.9162 0.6596 0.6596 0.6593 0.3732 0.3732 0.1257 0.2648
0.2295 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.35036334
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400039.44887017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.16677154
PAW double counting = 63002.54335584 -61381.52953171
entropy T*S EENTRO = -0.00467890
eigenvalues EBANDS = -2637.77085977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.98446397 eV
energy without entropy = -389.97978507 energy(sigma->0) = -389.98290434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.2131912E+01 (-0.6395159E-01)
number of electron 674.0000007 magnetization 45.5383810
augmentation part 200.6875629 magnetization 31.2183561
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.127471 electrons x Angstroem
Tr[quadrupol] -14401.296331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037189 eV
added-field ion interaction 87.385777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76822E+00 rms(broyden)= 0.76777E+00
rms(prec ) = 0.80212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
1.9469 1.9469 0.7769 0.7769 0.6525 0.6525 0.3656 0.3656 0.1257 0.2788
0.2390 0.2390 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.00078983
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400029.80530254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.65377507
PAW double counting = 62993.57831721 -61371.87829100
entropy T*S EENTRO = -0.01244509
eigenvalues EBANDS = -2663.36220505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.11637573 eV
energy without entropy = -392.10393063 energy(sigma->0) = -392.11222736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) :-0.4881452E+00 (-0.1575145E-01)
number of electron 674.0000007 magnetization 43.0026787
augmentation part 200.4953216 magnetization 29.0562334
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 1.077228 electrons x Angstroem
Tr[quadrupol] -14401.466219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033949 eV
added-field ion interaction 86.705679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61333E+00 rms(broyden)= 0.61299E+00
rms(prec ) = 0.63500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
2.0106 2.0106 0.6853 0.6853 0.7002 0.7002 0.6148 0.4511 0.4511 0.1257
0.2538 0.2538 0.1895 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.32393294
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400035.31537509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11667995
PAW double counting = 62982.10347471 -61360.55653256
entropy T*S EENTRO = -0.01319480
eigenvalues EBANDS = -2656.97249188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.60452088 eV
energy without entropy = -392.59132608 energy(sigma->0) = -392.60012262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11690
total energy-change (2. order) :-0.3505932E+01 (-0.6523417E-01)
number of electron 674.0000007 magnetization 38.7831255
augmentation part 200.5412856 magnetization 25.7383084
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.147313 electrons x Angstroem
Tr[quadrupol] -14399.858867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038510 eV
added-field ion interaction 85.500509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62478E+00 rms(broyden)= 0.62475E+00
rms(prec ) = 0.68839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.2719 2.2719 0.9849 0.9849 0.7598 0.6457 0.6457 0.4298 0.3884 0.3884
0.1257 0.2746 0.2746 0.2304 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.11420181
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400009.73467152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.44040870
PAW double counting = 62976.74016380 -61355.56548821
entropy T*S EENTRO = -0.01602358
eigenvalues EBANDS = -2681.79803005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11045320 eV
energy without entropy = -396.09442962 energy(sigma->0) = -396.10511200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13010
total energy-change (2. order) :-0.4227075E+01 (-0.1575105E+00)
number of electron 674.0000007 magnetization 34.8894383
augmentation part 200.4705580 magnetization 23.4632143
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.149716 electrons x Angstroem
Tr[quadrupol] -14398.963941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038671 eV
added-field ion interaction 71.958256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70010E+00 rms(broyden)= 0.70009E+00
rms(prec ) = 0.77204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
2.4955 2.4955 1.1222 1.1222 0.6381 0.6381 0.6799 0.5108 0.3901 0.3901
0.1257 0.3086 0.1890 0.2440 0.2341 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.57178732
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400007.42013203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.64612371
PAW double counting = 62882.81888185 -61261.01922983
entropy T*S EENTRO = -0.01416223
eigenvalues EBANDS = -2672.62978294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.33752830 eV
energy without entropy = -400.32336608 energy(sigma->0) = -400.33280756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) :-0.3064991E+01 (-0.1123931E+00)
number of electron 674.0000007 magnetization 28.6272076
augmentation part 200.3622983 magnetization 18.4301337
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.063510 electrons x Angstroem
Tr[quadrupol] -14398.679219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033090 eV
added-field ion interaction 53.870305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56459E+00 rms(broyden)= 0.56457E+00
rms(prec ) = 0.63582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
4.0083 2.2796 1.3160 1.3160 0.6497 0.6497 0.6893 0.6893 0.4045 0.4045
0.4272 0.1257 0.2644 0.2644 0.2322 0.1889 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.48941799
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400015.71140873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.50525327
PAW double counting = 62789.08094385 -61166.59715322
entropy T*S EENTRO = -0.01551800
eigenvalues EBANDS = -2647.86304017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40251916 eV
energy without entropy = -403.38700116 energy(sigma->0) = -403.39734650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13402
total energy-change (2. order) :-0.4674582E+01 (-0.2236521E+00)
number of electron 674.0000007 magnetization 24.7612670
augmentation part 200.1423170 magnetization 16.8452147
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.885946 electrons x Angstroem
Tr[quadrupol] -14399.879217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022963 eV
added-field ion interaction 42.232733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60035E+00 rms(broyden)= 0.60033E+00
rms(prec ) = 0.69500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
4.9266 2.3567 1.4150 1.4150 0.6646 0.6646 0.6789 0.6789 0.5395 0.4050
0.4050 0.1257 0.3209 0.2755 0.2755 0.2342 0.1887 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.86197226
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400043.19424905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.23680489
PAW double counting = 62672.44420150 -61049.16101797
entropy T*S EENTRO = -0.02289298
eigenvalues EBANDS = -2610.95090535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.07710085 eV
energy without entropy = -408.05420787 energy(sigma->0) = -408.06946986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12305
total energy-change (2. order) :-0.2239204E+01 (-0.8090329E-01)
number of electron 674.0000007 magnetization 23.2447391
augmentation part 200.0214284 magnetization 17.0897077
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.781050 electrons x Angstroem
Tr[quadrupol] -14403.063734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017847 eV
added-field ion interaction 65.196840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57633E+00 rms(broyden)= 0.57632E+00
rms(prec ) = 0.63832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
4.9625 2.3703 1.4241 1.4241 0.6664 0.6664 0.6784 0.6784 0.5409 0.4058
0.4058 0.1257 0.3187 0.2767 0.2767 0.2343 0.1887 0.1930 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.83119518
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400075.08387766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54695826
PAW double counting = 62586.23256318 -60962.54536244
entropy T*S EENTRO = -0.02560626
eigenvalues EBANDS = -2602.98116068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31630457 eV
energy without entropy = -410.29069831 energy(sigma->0) = -410.30776915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.9016199E+00 (-0.1239818E-01)
number of electron 674.0000007 magnetization 23.6586172
augmentation part 199.9901969 magnetization 18.2453070
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.730362 electrons x Angstroem
Tr[quadrupol] -14404.577083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015606 eV
added-field ion interaction 74.040515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54797E+00 rms(broyden)= 0.54797E+00
rms(prec ) = 0.59070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
4.9633 2.3374 1.3857 1.3857 0.7594 0.6623 0.6623 0.7032 0.7032 0.6087
0.4026 0.4026 0.3576 0.1257 0.2717 0.2717 0.2347 0.2207 0.1889 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.67711138
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400089.65412179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78264018
PAW double counting = 62550.05905354 -60926.25367639
entropy T*S EENTRO = -0.02587038
eigenvalues EBANDS = -2597.51204682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21792442 eV
energy without entropy = -411.19205405 energy(sigma->0) = -411.20930097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) : 0.8213112E-02 (-0.1288836E-02)
number of electron 674.0000007 magnetization 24.8355477
augmentation part 199.9945094 magnetization 19.2183423
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.776409 electrons x Angstroem
Tr[quadrupol] -14404.706902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017636 eV
added-field ion interaction 85.658153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53761E+00 rms(broyden)= 0.53761E+00
rms(prec ) = 0.57297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
4.9378 2.3299 1.7484 1.3616 1.3616 0.6595 0.6595 0.7384 0.7384 0.6365
0.4035 0.4035 0.3738 0.1257 0.2688 0.2688 0.2364 0.2364 0.2060 0.1885
0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.29272010
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400086.61235384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75339852
PAW double counting = 62556.89294402 -60933.10178253
entropy T*S EENTRO = -0.02706703
eigenvalues EBANDS = -2612.11655641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20971131 eV
energy without entropy = -411.18264428 energy(sigma->0) = -411.20068897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) : 0.3280931E+00 (-0.3304425E-02)
number of electron 674.0000007 magnetization 26.8660540
augmentation part 200.0092125 magnetization 20.6118612
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.830595 electrons x Angstroem
Tr[quadrupol] -14404.285920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020183 eV
added-field ion interaction 94.114461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53457E+00 rms(broyden)= 0.53456E+00
rms(prec ) = 0.57660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
5.0088 3.1850 2.3549 1.3676 1.3676 0.7827 0.7827 0.6570 0.6570 0.6145
0.4022 0.4022 0.4141 0.4141 0.1257 0.2722 0.2722 0.2703 0.2339 0.1888
0.1936 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.74647986
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400077.81491252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02655377
PAW double counting = 62567.99780621 -60944.19965995
entropy T*S EENTRO = -0.02692114
eigenvalues EBANDS = -2629.31995026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88161817 eV
energy without entropy = -410.85469704 energy(sigma->0) = -410.87264446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) : 0.3763423E+00 (-0.5312440E-02)
number of electron 674.0000007 magnetization 32.2732566
augmentation part 200.0274390 magnetization 24.8967018
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.875667 electrons x Angstroem
Tr[quadrupol] -14403.530233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022433 eV
added-field ion interaction 101.834222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55968E+00 rms(broyden)= 0.55967E+00
rms(prec ) = 0.63101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
6.5686 5.6367 2.3884 1.4197 1.4197 0.9066 0.9066 0.6491 0.6491 0.6203
0.6203 0.4867 0.4017 0.4017 0.1257 0.3224 0.2719 0.2719 0.2468 0.2331
0.1889 0.1942 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.46399107
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400066.19328304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46949261
PAW double counting = 62569.73406975 -60945.89525419
entropy T*S EENTRO = -0.02180646
eigenvalues EBANDS = -2648.77147151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50527591 eV
energy without entropy = -410.48346945 energy(sigma->0) = -410.49800709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14326
total energy-change (2. order) : 0.4254386E+00 (-0.2225573E-01)
number of electron 674.0000007 magnetization 28.8056370
augmentation part 200.0191468 magnetization 19.2921736
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.941021 electrons x Angstroem
Tr[quadrupol] -14402.339190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025906 eV
added-field ion interaction 112.242076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65501E+00 rms(broyden)= 0.65500E+00
rms(prec ) = 0.73414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
6.2443 4.0116 2.3554 1.4321 1.4321 0.8961 0.8961 0.5254 0.6506 0.6506
0.6429 0.6429 0.4629 0.4025 0.4025 0.1257 0.3221 0.2714 0.2714 0.2477
0.2331 0.1889 0.1942 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.86837190
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400056.58876397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38049849
PAW double counting = 62592.14289674 -60968.47238585
entropy T*S EENTRO = -0.01091428
eigenvalues EBANDS = -2669.10852617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07983730 eV
energy without entropy = -410.06892302 energy(sigma->0) = -410.07619921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12053
total energy-change (2. order) :-0.4650449E+00 (-0.8534789E-02)
number of electron 674.0000007 magnetization 20.0698495
augmentation part 200.0170836 magnetization 11.6629346
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.856609 electrons x Angstroem
Tr[quadrupol] -14403.204599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021467 eV
added-field ion interaction 102.173708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64153E+00 rms(broyden)= 0.64153E+00
rms(prec ) = 0.73431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
8.7910 2.3004 2.1468 2.1468 1.4830 1.4830 0.9127 0.9127 0.6504 0.6504
0.7249 0.5731 0.4902 0.4018 0.4018 0.1257 0.3278 0.2702 0.2702 0.2725
0.2445 0.2330 0.1889 0.1942 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.80444365
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400068.36924802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82648431
PAW double counting = 62565.12188482 -60941.40891720
entropy T*S EENTRO = -0.01451233
eigenvalues EBANDS = -2647.21400324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54488217 eV
energy without entropy = -410.53036984 energy(sigma->0) = -410.54004473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15700
total energy-change (2. order) :-0.1497283E+01 (-0.7437695E-01)
number of electron 674.0000007 magnetization 12.7206631
augmentation part 199.9723298 magnetization 8.3193955
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.572838 electrons x Angstroem
Tr[quadrupol] -14405.925071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009600 eV
added-field ion interaction 64.908053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71759E+00 rms(broyden)= 0.71757E+00
rms(prec ) = 0.78477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
10.9706 2.6147 2.6147 2.3088 1.4934 1.4934 0.9408 0.9408 0.6501 0.6501
0.6222 0.6222 0.5629 0.4013 0.4013 0.1257 0.3634 0.3256 0.2708 0.2708
0.2501 0.2332 0.1942 0.1888 0.1755 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.55065549
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400115.44157193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36665132
PAW double counting = 62502.91177589 -60879.32675887
entropy T*S EENTRO = -0.01718030
eigenvalues EBANDS = -2562.79472304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04216559 eV
energy without entropy = -412.02498529 energy(sigma->0) = -412.03643882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15095
total energy-change (2. order) :-0.1444890E+01 (-0.3591528E-01)
number of electron 674.0000007 magnetization 4.7354200
augmentation part 199.9298691 magnetization 2.7646399
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.191459 electrons x Angstroem
Tr[quadrupol] -14408.037946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction 11.982980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60632E+00 rms(broyden)= 0.60630E+00
rms(prec ) = 0.65982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
13.1325 2.8257 2.8257 2.3087 1.4869 1.4869 0.9486 0.9486 0.6503 0.6503
0.6522 0.6522 0.5436 0.4025 0.4025 0.1257 0.3502 0.3502 0.2923 0.2695
0.2695 0.2415 0.2329 0.1943 0.1890 0.1732 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.63411008
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400155.13019283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99381559
PAW double counting = 62451.69197227 -60828.08669517
entropy T*S EENTRO = 0.00714630
eigenvalues EBANDS = -2470.30619729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48705520 eV
energy without entropy = -413.49420150 energy(sigma->0) = -413.48943730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14864
total energy-change (2. order) :-0.1264316E+01 (-0.3248391E-01)
number of electron 674.0000007 magnetization 4.9732245
augmentation part 199.9341516 magnetization 4.1616354
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.056782 electrons x Angstroem
Tr[quadrupol] -14411.941125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction 4.570340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39952E+00 rms(broyden)= 0.39950E+00
rms(prec ) = 0.41348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
13.1539 2.7723 2.7723 2.2572 1.5063 1.5063 0.9373 0.9373 0.6502 0.6502
0.6530 0.6530 0.5448 0.4017 0.4017 0.3645 0.1257 0.3031 0.3031 0.3080
0.2723 0.2723 0.2503 0.2331 0.1889 0.1943 0.1750 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22244760
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400193.06227931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73345683
PAW double counting = 62403.41873475 -60779.76736044
entropy T*S EENTRO = 0.00658491
eigenvalues EBANDS = -2425.01194102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75137084 eV
energy without entropy = -414.75795574 energy(sigma->0) = -414.75356580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.5532436E+00 (-0.8017304E-03)
number of electron 674.0000007 magnetization 5.6035530
augmentation part 199.9433864 magnetization 4.7965876
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.067286 electrons x Angstroem
Tr[quadrupol] -14411.995589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 6.018102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35980E+00 rms(broyden)= 0.35980E+00
rms(prec ) = 0.37289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
14.5170 2.9125 2.9125 2.1231 1.6120 1.6120 0.9801 0.9801 0.7886 0.7886
0.6504 0.6504 0.5938 0.5938 0.5840 0.4015 0.4015 0.3944 0.1257 0.3310
0.2709 0.2709 0.2813 0.2469 0.2331 0.1889 0.1942 0.1740 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67017238
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400192.88802831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14628904
PAW double counting = 62428.97501760 -60805.61227651
entropy T*S EENTRO = 0.00680476
eigenvalues EBANDS = -2426.31157928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30461447 eV
energy without entropy = -415.31141923 energy(sigma->0) = -415.30688273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) :-0.4579055E+00 (-0.4725806E-02)
number of electron 674.0000007 magnetization 3.0642491
augmentation part 200.0062630 magnetization 2.1573816
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.005880 electrons x Angstroem
Tr[quadrupol] -14412.115257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.543458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33520E+00 rms(broyden)= 0.33520E+00
rms(prec ) = 0.35056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
16.8826 2.9035 2.9035 1.9061 1.7813 1.7813 1.1485 1.1485 0.8124 0.8124
0.6499 0.6499 0.5987 0.5987 0.5460 0.4021 0.4021 0.3877 0.3877 0.1257
0.3056 0.2706 0.2706 0.2333 0.2449 0.2415 0.1889 0.1942 0.1759 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19565926
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400186.99647407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56097520
PAW double counting = 62480.66002176 -60858.10557623
entropy T*S EENTRO = 0.00807280
eigenvalues EBANDS = -2425.79418450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76251992 eV
energy without entropy = -415.77059273 energy(sigma->0) = -415.76521086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13333
total energy-change (2. order) :-0.3273905E+00 (-0.6722938E-02)
number of electron 674.0000007 magnetization 2.2382542
augmentation part 200.0846087 magnetization 1.8392274
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.131170 electrons x Angstroem
Tr[quadrupol] -14413.586761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -11.731901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25724E+00 rms(broyden)= 0.25724E+00
rms(prec ) = 0.27386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
18.0356 2.8573 2.8573 2.0135 2.0135 1.6116 1.2194 1.2194 0.8469 0.8469
0.6499 0.6499 0.6356 0.6356 0.4786 0.4786 0.4014 0.4014 0.4143 0.1257
0.3292 0.2719 0.2719 0.2806 0.2468 0.2331 0.2141 0.1889 0.1942 0.1741
0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.91979825
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400190.78418276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99671774
PAW double counting = 62504.75761089 -60882.99035049
entropy T*S EENTRO = 0.00472474
eigenvalues EBANDS = -2408.70321466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08991044 eV
energy without entropy = -416.09463518 energy(sigma->0) = -416.09148535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.1068888E+00 (-0.1694065E-02)
number of electron 674.0000007 magnetization 1.9356074
augmentation part 200.1089743 magnetization 1.7186729
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.167773 electrons x Angstroem
Tr[quadrupol] -14414.039939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000823 eV
added-field ion interaction -14.505130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21935E+00 rms(broyden)= 0.21934E+00
rms(prec ) = 0.23712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
19.0814 2.7982 2.7982 2.2729 2.2729 1.3993 1.3180 1.3180 0.8909 0.8909
0.6505 0.6505 0.6778 0.6778 0.5068 0.5068 0.4005 0.4005 0.4138 0.3687
0.1257 0.3032 0.2719 0.2719 0.2332 0.2524 0.2455 0.1942 0.1889 0.1741
0.1764 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.14624886
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400187.96441730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76219823
PAW double counting = 62516.02648044 -60894.56273583
entropy T*S EENTRO = 0.00462471
eigenvalues EBANDS = -2408.31818422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19679927 eV
energy without entropy = -416.20142398 energy(sigma->0) = -416.19834084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.2136699E+00 (-0.1555426E-02)
number of electron 674.0000007 magnetization 1.9928471
augmentation part 200.1462580 magnetization 1.8352576
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.178989 electrons x Angstroem
Tr[quadrupol] -14414.179181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000937 eV
added-field ion interaction -14.940802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16797E+00 rms(broyden)= 0.16797E+00
rms(prec ) = 0.18925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
20.2246 2.7323 2.7323 2.4386 2.4386 1.4340 1.4340 1.3070 0.9490 0.9490
0.6511 0.6511 0.7013 0.7013 0.5458 0.5458 0.5295 0.4014 0.4014 0.4082
0.1257 0.3412 0.2986 0.2708 0.2708 0.2478 0.2333 0.2400 0.1889 0.1942
0.1762 0.1741 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.71046280
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400177.17707420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35865150
PAW double counting = 62535.56546169 -60914.51184351
entropy T*S EENTRO = 0.00307275
eigenvalues EBANDS = -2418.06818605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41046917 eV
energy without entropy = -416.41354192 energy(sigma->0) = -416.41149342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11052
total energy-change (2. order) :-0.9200249E-01 (-0.1374692E-02)
number of electron 674.0000007 magnetization 1.7691972
augmentation part 200.1705143 magnetization 1.6007430
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.166058 electrons x Angstroem
Tr[quadrupol] -14413.866898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction -13.365933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13804E+00 rms(broyden)= 0.13804E+00
rms(prec ) = 0.15989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
21.1576 2.6565 2.6565 2.5089 2.5089 1.5174 1.5174 1.2893 1.0396 1.0396
0.7504 0.7504 0.6509 0.6509 0.5726 0.5726 0.5499 0.4016 0.4016 0.4094
0.3792 0.1257 0.3150 0.2846 0.2713 0.2713 0.2463 0.2333 0.2388 0.1889
0.1942 0.1760 0.1741 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28546248
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400161.65990324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10737677
PAW double counting = 62539.62592530 -60918.76787612
entropy T*S EENTRO = 0.00325989
eigenvalues EBANDS = -2434.80570259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50247166 eV
energy without entropy = -416.50573155 energy(sigma->0) = -416.50355829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.8495156E-01 (-0.1147948E-02)
number of electron 674.0000007 magnetization 1.7279074
augmentation part 200.1927332 magnetization 1.5885020
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.146497 electrons x Angstroem
Tr[quadrupol] -14413.375826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000628 eV
added-field ion interaction -11.354381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11817E+00 rms(broyden)= 0.11817E+00
rms(prec ) = 0.13680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
21.3583 2.8121 2.6282 2.6282 2.1317 1.5987 1.5987 1.2833 1.1364 1.1364
0.7802 0.7802 0.6504 0.6504 0.5954 0.5954 0.4863 0.4863 0.4013 0.4013
0.4041 0.1257 0.3317 0.3000 0.2715 0.2715 0.2605 0.2483 0.2324 0.2324
0.1889 0.1942 0.1760 0.1741 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29719364
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400143.35805272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87772175
PAW double counting = 62528.92941680 -60908.09669506
entropy T*S EENTRO = 0.00174243
eigenvalues EBANDS = -2454.94773593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58742323 eV
energy without entropy = -416.58916566 energy(sigma->0) = -416.58800404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.9371909E-01 (-0.7189672E-03)
number of electron 674.0000007 magnetization 1.9640711
augmentation part 200.2024791 magnetization 1.8147350
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.116254 electrons x Angstroem
Tr[quadrupol] -14412.790694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -8.663554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94801E-01 rms(broyden)= 0.94800E-01
rms(prec ) = 0.10648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
21.3625 3.2407 2.6067 2.6067 2.1366 2.1366 1.2542 1.2542 1.2144 1.2144
0.8281 0.8281 0.6504 0.6504 0.6597 0.6597 0.5146 0.5146 0.4012 0.4012
0.4044 0.3749 0.1257 0.3223 0.2855 0.2710 0.2710 0.2481 0.2334 0.2373
0.1889 0.1944 0.1939 0.1759 0.1742 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98825330
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400126.89357962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68510696
PAW double counting = 62522.12644072 -60901.27691273
entropy T*S EENTRO = 0.00223568
eigenvalues EBANDS = -2474.02167247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68114232 eV
energy without entropy = -416.68337800 energy(sigma->0) = -416.68188754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.2001890E+00 (-0.1106676E-02)
number of electron 674.0000007 magnetization 2.1272051
augmentation part 200.2120969 magnetization 1.8937313
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.055745 electrons x Angstroem
Tr[quadrupol] -14411.711004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -3.987914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77785E-01 rms(broyden)= 0.77782E-01
rms(prec ) = 0.80492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
21.4533 3.6316 2.5928 2.5928 2.3237 2.3237 1.3021 1.3021 1.2935 0.9444
0.8644 0.8644 0.6506 0.6506 0.7256 0.7256 0.5378 0.5378 0.4014 0.4014
0.4493 0.4008 0.1257 0.3316 0.2949 0.2711 0.2711 0.2687 0.2446 0.2333
0.2388 0.1889 0.1942 0.1760 0.1742 0.1692 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66419756
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400101.67292512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36299444
PAW double counting = 62518.03596649 -60897.15843427
entropy T*S EENTRO = 0.00192642
eigenvalues EBANDS = -2503.82404264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88133128 eV
energy without entropy = -416.88325770 energy(sigma->0) = -416.88197342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11498
total energy-change (2. order) :-0.1507984E+00 (-0.8920299E-03)
number of electron 674.0000007 magnetization 1.9544332
augmentation part 200.2229126 magnetization 1.6527494
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.009618 electrons x Angstroem
Tr[quadrupol] -14410.600836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.573291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77305E-01 rms(broyden)= 0.77303E-01
rms(prec ) = 0.83104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
21.6896 3.7533 2.5839 2.5839 2.3930 2.3930 1.2752 1.2752 1.2722 1.0687
0.8857 0.8857 0.6506 0.6506 0.7568 0.7568 0.5793 0.5793 0.5788 0.4012
0.4012 0.3929 0.3735 0.1257 0.3278 0.2959 0.2711 0.2711 0.2561 0.2475
0.2335 0.2353 0.1889 0.1942 0.1760 0.1741 0.1680 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22549064
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400077.62437484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10233816
PAW double counting = 62518.45392375 -60897.58344825
entropy T*S EENTRO = 0.00203160
eigenvalues EBANDS = -2532.31707664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03212973 eV
energy without entropy = -417.03416134 energy(sigma->0) = -417.03280693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.5290964E-01 (-0.2451737E-03)
number of electron 674.0000007 magnetization 1.6323321
augmentation part 200.2293500 magnetization 1.3483551
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.041165 electrons x Angstroem
Tr[quadrupol] -14410.052409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.207966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71116E-01 rms(broyden)= 0.71115E-01
rms(prec ) = 0.77815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
21.8772 4.0280 2.5832 2.5832 2.4029 2.4029 1.3888 1.3888 1.2050 1.2050
0.9075 0.9075 0.7898 0.7898 0.6505 0.6505 0.6250 0.6250 0.5212 0.5212
0.4012 0.4012 0.4111 0.3646 0.1257 0.3272 0.2892 0.2712 0.2712 0.2518
0.2450 0.2335 0.2354 0.1889 0.1942 0.1760 0.1741 0.1676 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86011864
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400066.53486004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99331201
PAW double counting = 62521.68440175 -60900.85703868
entropy T*S EENTRO = 0.00199076
eigenvalues EBANDS = -2544.94194966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08503937 eV
energy without entropy = -417.08703013 energy(sigma->0) = -417.08570295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.2541455E-01 (-0.2827278E-03)
number of electron 674.0000007 magnetization 1.1509307
augmentation part 200.2357675 magnetization 0.9104308
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.068479 electrons x Angstroem
Tr[quadrupol] -14409.415108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 3.468678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64539E-01 rms(broyden)= 0.64538E-01
rms(prec ) = 0.73754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
22.0573 5.0119 2.5961 2.5961 2.3742 2.3742 1.6508 1.6508 1.2584 1.2584
0.8379 0.8379 0.9121 0.8590 0.8590 0.6506 0.6506 0.6350 0.5394 0.5394
0.4013 0.4013 0.4159 0.3791 0.1257 0.3310 0.3042 0.2907 0.2711 0.2711
0.2500 0.2448 0.2336 0.2350 0.1889 0.1942 0.1760 0.1741 0.1677 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12074299
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400054.15365152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90747262
PAW double counting = 62525.83021425 -60905.05771903
entropy T*S EENTRO = 0.00153960
eigenvalues EBANDS = -2558.46803868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11045392 eV
energy without entropy = -417.11199352 energy(sigma->0) = -417.11096712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.4755847E-01 (-0.7003010E-03)
number of electron 674.0000007 magnetization 0.7381633
augmentation part 200.2411169 magnetization 0.5614801
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.119709 electrons x Angstroem
Tr[quadrupol] -14408.132081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction 3.920652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58584E-01 rms(broyden)= 0.58584E-01
rms(prec ) = 0.67335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
22.4174 6.0580 2.6149 2.6149 2.0867 2.0867 2.0831 2.0831 1.3021 1.3021
1.1313 0.8615 0.8615 0.8457 0.8457 0.6506 0.6506 0.5507 0.5507 0.5721
0.5721 0.4013 0.4013 0.3888 0.3888 0.1257 0.3311 0.2981 0.2712 0.2712
0.2794 0.2495 0.2442 0.2335 0.2348 0.1889 0.1942 0.1760 0.1741 0.1677
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.57243469
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400031.58691406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76781603
PAW double counting = 62531.51902872 -60910.79067782
entropy T*S EENTRO = 0.00129785
eigenvalues EBANDS = -2581.34998365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15801239 eV
energy without entropy = -417.15931024 energy(sigma->0) = -417.15844501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.8829615E-01 (-0.3635318E-03)
number of electron 674.0000007 magnetization 0.3764741
augmentation part 200.2406723 magnetization 0.2725262
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.105194 electrons x Angstroem
Tr[quadrupol] -14407.808897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction 7.839306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60679E-01 rms(broyden)= 0.60679E-01
rms(prec ) = 0.76087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
22.6212 6.5248 2.6158 2.6158 2.2729 2.2729 2.2177 2.1018 1.3171 1.3171
1.2291 0.9096 0.9096 0.8402 0.8402 0.6506 0.6506 0.6150 0.6150 0.5470
0.5470 0.4012 0.4012 0.3998 0.3998 0.1257 0.3547 0.3262 0.2926 0.2711
0.2711 0.2754 0.2492 0.2442 0.2335 0.2349 0.1889 0.1942 0.1760 0.1741
0.1677 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49118448
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400022.72486289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65682436
PAW double counting = 62533.94642990 -60913.21828667
entropy T*S EENTRO = 0.00103234
eigenvalues EBANDS = -2594.10761590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24630854 eV
energy without entropy = -417.24734088 energy(sigma->0) = -417.24665265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.4642764E-01 (-0.3159516E-03)
number of electron 674.0000007 magnetization 0.1677212
augmentation part 200.2363923 magnetization 0.1407871
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.078352 electrons x Angstroem
Tr[quadrupol] -14407.917593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 7.475423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32070E-01 rms(broyden)= 0.32068E-01
rms(prec ) = 0.36677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
22.6517 6.7553 2.6150 2.6150 2.5827 2.3609 2.3609 2.0261 1.3901 1.3151
1.3151 0.9575 0.9575 0.8215 0.8215 0.6506 0.6506 0.6487 0.6487 0.5396
0.5396 0.5605 0.4013 0.4013 0.3931 0.3931 0.1257 0.3308 0.3308 0.2923
0.2711 0.2711 0.2725 0.2493 0.2440 0.2335 0.2349 0.1889 0.1942 0.1760
0.1741 0.1677 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.12744616
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400024.91973241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64618148
PAW double counting = 62534.22536644 -60913.45579537
entropy T*S EENTRO = 0.00129583
eigenvalues EBANDS = -2591.62648416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29273618 eV
energy without entropy = -417.29403201 energy(sigma->0) = -417.29316812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.4917506E-01 (-0.2457729E-03)
number of electron 674.0000007 magnetization 0.0124291
augmentation part 200.2321275 magnetization 0.0260291
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.070735 electrons x Angstroem
Tr[quadrupol] -14408.012611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 7.381862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24509E-01 rms(broyden)= 0.24507E-01
rms(prec ) = 0.28669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
22.7563 6.8273 2.6141 2.6141 2.8103 2.5138 2.5138 2.0091 1.4517 1.3232
1.3232 0.9752 0.9752 0.8267 0.8267 0.6506 0.6506 0.6607 0.6607 0.6223
0.5481 0.5481 0.4013 0.4013 0.4404 0.4102 0.1257 0.3751 0.3410 0.3118
0.2929 0.2711 0.2711 0.2729 0.2491 0.2438 0.2335 0.2350 0.1889 0.1942
0.1760 0.1741 0.1677 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03391812
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400027.43150124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63448118
PAW double counting = 62534.55397644 -60913.75076324
entropy T*S EENTRO = 0.00150673
eigenvalues EBANDS = -2589.09251507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34191124 eV
energy without entropy = -417.34341796 energy(sigma->0) = -417.34241348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.3320290E-01 (-0.1777237E-03)
number of electron 674.0000007 magnetization -0.0923134
augmentation part 200.2297987 magnetization -0.0535841
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.067809 electrons x Angstroem
Tr[quadrupol] -14407.965162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 7.278805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21643E-01 rms(broyden)= 0.21643E-01
rms(prec ) = 0.27738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
22.8796 6.6884 2.9897 2.4902 2.4902 2.1792 2.1792 1.3497 1.3497 1.0973
1.0973 0.7846 0.7846 0.7366 0.7366 0.6682 0.6001 0.6001 0.5304 0.5304
0.1037 0.3950 0.3698 0.3698 0.3252 0.3147 0.2971 0.2971 0.2812 0.2670
0.2489 0.2433 0.2390 0.2359 0.1907 0.1942 0.1641 0.1675 0.1761 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.93087304
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400027.78199367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62474848
PAW double counting = 62533.97309340 -60913.14568830
entropy T*S EENTRO = 0.00152232
eigenvalues EBANDS = -2588.68665526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37511413 eV
energy without entropy = -417.37663645 energy(sigma->0) = -417.37562157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.3958966E-01 (-0.1926754E-03)
number of electron 674.0000007 magnetization 0.0157039
augmentation part 200.2238599 magnetization 0.0695606
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.057692 electrons x Angstroem
Tr[quadrupol] -14407.844411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 6.364962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15563E-01 rms(broyden)= 0.15561E-01
rms(prec ) = 0.17524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
22.7400 8.4464 2.9916 2.5133 2.5133 2.1045 2.1045 1.4505 1.4505 1.0968
1.0968 0.9290 0.7797 0.7797 0.6792 0.6792 0.5866 0.5866 0.5286 0.5286
0.4813 0.1023 0.3742 0.3742 0.1641 0.1676 0.1761 0.1749 0.1908 0.1942
0.3288 0.3288 0.3163 0.2921 0.2921 0.2762 0.2361 0.2389 0.2431 0.2493
0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.01706652
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400029.30719171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61761849
PAW double counting = 62531.55227356 -60910.67821189
entropy T*S EENTRO = 0.00151308
eigenvalues EBANDS = -2586.32675770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41470380 eV
energy without entropy = -417.41621688 energy(sigma->0) = -417.41520816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.5054658E-01 (-0.1456408E-03)
number of electron 674.0000007 magnetization 0.0443325
augmentation part 200.2217478 magnetization 0.0674704
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.060843 electrons x Angstroem
Tr[quadrupol] -14407.587710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 6.531083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85111E-02 rms(broyden)= 0.85102E-02
rms(prec ) = 0.88997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
22.7659 9.7094 3.0297 2.5088 2.5088 2.0239 2.0239 1.7070 1.2865 1.2865
1.0987 1.0987 0.7841 0.7841 0.5941 0.5941 0.6801 0.6801 0.5612 0.5612
0.5382 0.1023 0.3958 0.3831 0.3660 0.3374 0.3167 0.3167 0.2896 0.2896
0.1641 0.1676 0.1749 0.1761 0.1908 0.1942 0.2724 0.2357 0.2389 0.2493
0.2440 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18317694
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400026.53154867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57034433
PAW double counting = 62534.79480575 -60913.93175253
entropy T*S EENTRO = 0.00144955
eigenvalues EBANDS = -2589.26071159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46525037 eV
energy without entropy = -417.46669992 energy(sigma->0) = -417.46573356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.4392057E-01 (-0.6288735E-04)
number of electron 674.0000007 magnetization -0.0150187
augmentation part 200.2209460 magnetization -0.0094494
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.061146 electrons x Angstroem
Tr[quadrupol] -14407.439185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 6.381156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75923E-02 rms(broyden)= 0.75920E-02
rms(prec ) = 0.86557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
22.9595 10.4645 3.0651 2.5051 2.5051 2.1067 2.1067 1.9514 1.4049 1.4049
1.1122 1.1122 0.7864 0.7864 0.6697 0.6697 0.7248 0.6515 0.5741 0.5741
0.5352 0.1018 0.4356 0.4356 0.3724 0.3724 0.2935 0.2935 0.3249 0.3178
0.3059 0.1641 0.1676 0.1750 0.1760 0.1907 0.1942 0.2732 0.2354 0.2388
0.2427 0.2440 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03324878
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400025.09954952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52862867
PAW double counting = 62534.52955364 -60913.65946573
entropy T*S EENTRO = 0.00145310
eigenvalues EBANDS = -2590.55202574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50917094 eV
energy without entropy = -417.51062404 energy(sigma->0) = -417.50965531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) :-0.2666910E-01 (-0.2145177E-04)
number of electron 674.0000007 magnetization -0.0155265
augmentation part 200.2212564 magnetization -0.0053422
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.055909 electrons x Angstroem
Tr[quadrupol] -14407.426213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 5.667822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58594E-02 rms(broyden)= 0.58592E-02
rms(prec ) = 0.70061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
22.8931 11.0840 3.0532 2.5080 2.5080 2.2253 2.2253 2.0244 1.4608 1.4608
1.1196 1.1196 0.7938 0.7938 0.7489 0.7489 0.7279 0.6489 0.5818 0.5818
0.5431 0.1055 0.4635 0.4635 0.3729 0.3729 0.1641 0.1676 0.1759 0.1751
0.1908 0.1942 0.3392 0.3231 0.3184 0.2910 0.2910 0.3019 0.2725 0.2491
0.2355 0.2393 0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31993246
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400025.59376866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50436114
PAW double counting = 62532.97630917 -60912.10179257
entropy T*S EENTRO = 0.00145209
eigenvalues EBANDS = -2589.35131952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53584004 eV
energy without entropy = -417.53729214 energy(sigma->0) = -417.53632407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9207
total energy-change (2. order) :-0.1256469E-01 (-0.1119120E-04)
number of electron 674.0000007 magnetization 0.0071596
augmentation part 200.2213163 magnetization 0.0145816
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.048294 electrons x Angstroem
Tr[quadrupol] -14407.452477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 4.895805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52014E-02 rms(broyden)= 0.52012E-02
rms(prec ) = 0.69823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
18.5716 9.9212 2.4039 2.4039 2.6247 2.0888 2.0888 1.2767 1.2767 1.3526
0.9423 0.9423 0.8000 0.8000 0.7419 0.5395 0.5395 0.5816 0.5816 0.4996
0.1054 0.3993 0.3825 0.3722 0.1639 0.1674 0.1762 0.1789 0.1939 0.2152
0.3285 0.3208 0.3049 0.3022 0.2889 0.2732 0.2349 0.2479 0.2451 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54793927
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400026.63477531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49465208
PAW double counting = 62531.80400310 -60910.92858168
entropy T*S EENTRO = 0.00149377
eigenvalues EBANDS = -2587.54212182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54840473 eV
energy without entropy = -417.54989850 energy(sigma->0) = -417.54890266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8200
total energy-change (2. order) :-0.2396127E-02 (-0.4120166E-05)
number of electron 674.0000007 magnetization 0.0052265
augmentation part 200.2218047 magnetization 0.0084344
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.044253 electrons x Angstroem
Tr[quadrupol] -14407.478798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 4.486151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42175E-02 rms(broyden)= 0.42173E-02
rms(prec ) = 0.58319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
18.5747 10.1483 2.4027 2.4027 2.6058 2.4198 1.9985 1.3886 1.3022 1.3022
1.0176 1.0176 0.8151 0.8151 0.7411 0.5864 0.5864 0.5248 0.5248 0.4650
0.4650 0.1050 0.3932 0.3932 0.3754 0.1639 0.1674 0.1763 0.1784 0.1940
0.2144 0.3312 0.3206 0.3036 0.2844 0.2805 0.2683 0.2348 0.2480 0.2453
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13829603
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400027.45048734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49419490
PAW double counting = 62531.89401292 -60911.02476138
entropy T*S EENTRO = 0.00152713
eigenvalues EBANDS = -2586.31256896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55080086 eV
energy without entropy = -417.55232799 energy(sigma->0) = -417.55130990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) :-0.2138255E-02 (-0.2069006E-05)
number of electron 674.0000007 magnetization 0.0018975
augmentation part 200.2215893 magnetization 0.0040337
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.040191 electrons x Angstroem
Tr[quadrupol] -14407.507288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 4.074329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38838E-02 rms(broyden)= 0.38837E-02
rms(prec ) = 0.55674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
18.5991 10.3444 2.4057 2.4057 2.6314 2.6314 2.0905 1.6568 1.2108 1.2108
1.0658 1.0658 0.8820 0.8820 0.7417 0.6568 0.5319 0.5319 0.5551 0.5551
0.5287 0.1093 0.3950 0.3787 0.3787 0.3422 0.1639 0.1674 0.1763 0.1779
0.1936 0.2137 0.3234 0.3036 0.2952 0.2952 0.2738 0.2559 0.2350 0.2421
0.2479 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72648420
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400028.26203840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49395861
PAW double counting = 62531.73451554 -60910.86814402
entropy T*S EENTRO = 0.00149929
eigenvalues EBANDS = -2585.08820019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55293911 eV
energy without entropy = -417.55443841 energy(sigma->0) = -417.55343888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7330
total energy-change (2. order) :-0.1945961E-02 (-0.2489725E-05)
number of electron 674.0000007 magnetization 0.0052339
augmentation part 200.2215454 magnetization 0.0064138
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.034141 electrons x Angstroem
Tr[quadrupol] -14407.552046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 3.461066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32849E-02 rms(broyden)= 0.32847E-02
rms(prec ) = 0.47990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
18.6084 10.6350 2.4198 2.4198 2.9661 2.6839 2.1123 1.8780 1.2154 1.1254
1.1254 1.0192 1.0192 0.8359 0.8359 0.7420 0.5346 0.5346 0.5904 0.5904
0.5210 0.4522 0.1132 0.3796 0.3796 0.3872 0.3356 0.1639 0.1674 0.1763
0.1783 0.1936 0.2067 0.3191 0.3030 0.2937 0.2937 0.2735 0.2350 0.2412
0.2505 0.2481 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11323391
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400029.47880929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49446530
PAW double counting = 62531.11636238 -60910.25190127
entropy T*S EENTRO = 0.00151960
eigenvalues EBANDS = -2583.25874157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55488508 eV
energy without entropy = -417.55640468 energy(sigma->0) = -417.55539161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6969
total energy-change (2. order) :-0.1075299E-02 (-0.1667690E-05)
number of electron 674.0000007 magnetization 0.0034183
augmentation part 200.2215418 magnetization 0.0031479
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.029512 electrons x Angstroem
Tr[quadrupol] -14407.593693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.991767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17873E-02 rms(broyden)= 0.17870E-02
rms(prec ) = 0.25125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
18.6054 10.8202 3.3522 2.4264 2.4264 2.6353 1.9911 1.9911 1.1773 1.1773
1.2326 1.0722 1.0722 0.8451 0.8451 0.7441 0.6062 0.6062 0.5306 0.5306
0.5519 0.4756 0.1126 0.3952 0.3789 0.3700 0.3700 0.3445 0.1639 0.1674
0.2064 0.1936 0.1766 0.1772 0.3173 0.3030 0.2917 0.2917 0.2729 0.2350
0.2506 0.2411 0.2478 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.64394406
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400030.54011486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49585878
PAW double counting = 62530.66621987 -60909.80266583
entropy T*S EENTRO = 0.00153365
eigenvalues EBANDS = -2581.72972189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55596038 eV
energy without entropy = -417.55749403 energy(sigma->0) = -417.55647159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6467
total energy-change (2. order) :-0.4319529E-03 (-0.7169110E-06)
number of electron 674.0000007 magnetization 0.0029042
augmentation part 200.2214941 magnetization 0.0027160
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.026819 electrons x Angstroem
Tr[quadrupol] -14407.621582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 2.718801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79804E-03 rms(broyden)= 0.79741E-03
rms(prec ) = 0.94622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
10.5044 10.5044 3.3624 2.4842 2.4842 2.1045 2.1045 1.5351 1.2483 0.9637
0.9637 0.8633 0.7829 0.7829 0.7415 0.5817 0.5817 0.5426 0.5426 0.5251
0.0792 0.4200 0.3972 0.3684 0.1638 0.1676 0.1763 0.1763 0.1941 0.3239
0.3098 0.3042 0.2889 0.2790 0.2721 0.2356 0.2363 0.2443 0.2475 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37098184
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400031.20612300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49719494
PAW double counting = 62530.46224075 -60909.59895205
entropy T*S EENTRO = 0.00153071
eigenvalues EBANDS = -2580.79225135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55639233 eV
energy without entropy = -417.55792303 energy(sigma->0) = -417.55690256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5970
total energy-change (2. order) :-0.7548238E-04 (-0.4481051E-06)
number of electron 674.0000007 magnetization -0.0068503
augmentation part 200.2214736 magnetization -0.0067503
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.024820 electrons x Angstroem
Tr[quadrupol] -14407.644382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 2.516171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69811E-03 rms(broyden)= 0.69753E-03
rms(prec ) = 0.80913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
10.5288 10.5288 3.5302 2.5618 2.5618 2.1407 2.1407 1.6282 1.2742 0.9909
0.9909 0.9353 0.7923 0.7923 0.7514 0.5825 0.5825 0.5813 0.5367 0.5367
0.4747 0.0748 0.4172 0.3817 0.3753 0.1638 0.1676 0.1762 0.1762 0.1940
0.3232 0.3086 0.3025 0.2887 0.2728 0.2320 0.2347 0.2544 0.2444 0.2475
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16835491
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400031.73388792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49895962
PAW double counting = 62530.34716754 -60909.48353766
entropy T*S EENTRO = 0.00153573
eigenvalues EBANDS = -2580.06404586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55646781 eV
energy without entropy = -417.55800354 energy(sigma->0) = -417.55697972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5245
total energy-change (2. order) :-0.1996365E-03 (-0.2173739E-06)
number of electron 674.0000007 magnetization -0.0032179
augmentation part 200.2215419 magnetization -0.0011909
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.023397 electrons x Angstroem
Tr[quadrupol] -14407.653723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 2.371865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60251E-03 rms(broyden)= 0.60187E-03
rms(prec ) = 0.72997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
10.6186 10.6186 3.6693 2.4443 2.4443 2.2405 2.1334 1.7780 1.3510 1.0722
1.0099 1.0099 0.7802 0.7802 0.7371 0.7371 0.5831 0.5831 0.5788 0.5206
0.5206 0.0793 0.4418 0.3969 0.3688 0.3486 0.1638 0.1676 0.1758 0.1758
0.1945 0.3242 0.3078 0.3015 0.2889 0.2727 0.2298 0.2352 0.2533 0.2444
0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02405106
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400031.92955410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49886168
PAW double counting = 62530.27136296 -60909.40810224
entropy T*S EENTRO = 0.00153408
eigenvalues EBANDS = -2579.72380675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55666745 eV
energy without entropy = -417.55820153 energy(sigma->0) = -417.55717881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3887
total energy-change (2. order) :-0.8440929E-04 (-0.1665120E-06)
number of electron 674.0000007 magnetization 0.0018902
augmentation part 200.2215370 magnetization 0.0030959
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.022348 electrons x Angstroem
Tr[quadrupol] -14407.663472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 2.265492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35636E-03 rms(broyden)= 0.35532E-03
rms(prec ) = 0.43353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
10.6831 10.6831 3.9391 2.4189 2.4189 2.2169 2.0516 2.0516 1.6103 1.1767
1.0233 1.0233 0.7697 0.7697 0.7919 0.7919 0.5820 0.5820 0.5899 0.5358
0.5294 0.5294 0.0789 0.4208 0.4000 0.3628 0.3494 0.1638 0.1676 0.1760
0.1760 0.1943 0.3241 0.3064 0.3016 0.2883 0.2726 0.2291 0.2350 0.2532
0.2468 0.2468 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91768023
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.12791716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49914007
PAW double counting = 62530.24604661 -60909.38255421
entropy T*S EENTRO = 0.00153331
eigenvalues EBANDS = -2579.41966656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55675186 eV
energy without entropy = -417.55828517 energy(sigma->0) = -417.55726296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.4390519E-04 (-0.1638112E-06)
number of electron 674.0000007 magnetization -0.0003591
augmentation part 200.2215194 magnetization -0.0003206
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.021755 electrons x Angstroem
Tr[quadrupol] -14407.633199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.426538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30266E-03 rms(broyden)= 0.30141E-03
rms(prec ) = 0.38439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
10.6930 10.6930 4.0708 2.3889 2.3889 2.1800 2.1518 2.1518 1.6962 1.2503
1.0453 1.0453 0.7860 0.7860 0.7402 0.7402 0.7422 0.5700 0.5700 0.0571
0.5850 0.5158 0.5158 0.4564 0.4183 0.3764 0.3764 0.1639 0.1676 0.1762
0.1762 0.1943 0.3232 0.3080 0.3080 0.3032 0.2852 0.2726 0.2282 0.2348
0.2519 0.2474 0.2474 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07872677
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.29548570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49953114
PAW double counting = 62530.21300631 -60909.34897721
entropy T*S EENTRO = 0.00153542
eigenvalues EBANDS = -2578.41411832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55679576 eV
energy without entropy = -417.55833118 energy(sigma->0) = -417.55730757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.5223554E-04 (-0.7544528E-07)
number of electron 674.0000007 magnetization -0.0006890
augmentation part 200.2215106 magnetization -0.0003051
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.021146 electrons x Angstroem
Tr[quadrupol] -14407.618418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.008043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18155E-03 rms(broyden)= 0.17951E-03
rms(prec ) = 0.24392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
11.1796 5.1936 5.1936 2.3307 2.3307 1.9496 1.4486 1.4486 1.5775 1.2650
1.0949 0.8395 0.8395 0.7561 0.5305 0.5305 0.6440 0.6440 0.6100 0.0634
0.5172 0.5172 0.4010 0.3840 0.3709 0.1639 0.1676 0.1742 0.1837 0.3380
0.3168 0.3096 0.3006 0.2261 0.2800 0.2721 0.2356 0.2442 0.2515 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66023218
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.35410223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49952516
PAW double counting = 62530.18457657 -60909.32027366
entropy T*S EENTRO = 0.00153271
eigenvalues EBANDS = -2577.93732457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55684800 eV
energy without entropy = -417.55838070 energy(sigma->0) = -417.55735890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3533
total energy-change (2. order) :-0.3468077E-04 (-0.7574053E-07)
number of electron 674.0000007 magnetization 0.0000421
augmentation part 200.2215235 magnetization 0.0004314
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.020568 electrons x Angstroem
Tr[quadrupol] -14407.615110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.796358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16978E-03 rms(broyden)= 0.16761E-03
rms(prec ) = 0.23150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
11.1767 5.3289 5.3289 2.4140 2.4140 1.9444 1.4305 1.4305 1.6028 1.4300
1.1635 0.8361 0.8361 0.7782 0.6706 0.6706 0.5177 0.5177 0.0676 0.6014
0.5571 0.5571 0.5181 0.1639 0.1676 0.1743 0.1837 0.4010 0.3827 0.3706
0.3380 0.3162 0.3075 0.2990 0.2260 0.2789 0.2720 0.2354 0.2441 0.2516
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44854827
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.42611224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49953562
PAW double counting = 62530.16391144 -60909.29934987
entropy T*S EENTRO = 0.00153380
eigenvalues EBANDS = -2577.65393555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55688268 eV
energy without entropy = -417.55841648 energy(sigma->0) = -417.55739395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.1378947E-04 (-0.2553851E-07)
number of electron 674.0000007 magnetization -0.0000523
augmentation part 200.2215142 magnetization 0.0001289
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.020278 electrons x Angstroem
Tr[quadrupol] -14407.615525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.724651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12774E-03 rms(broyden)= 0.12485E-03
rms(prec ) = 0.17101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
11.1780 5.4508 5.4508 2.5180 2.5180 1.4343 1.4343 1.9039 1.8209 1.5654
1.1929 0.9199 0.8221 0.8221 0.7570 0.6550 0.6550 0.5068 0.5068 0.0674
0.5719 0.5719 0.5120 0.1639 0.1676 0.1743 0.1837 0.4017 0.3906 0.3719
0.3565 0.3356 0.3163 0.2244 0.3031 0.2989 0.2787 0.2720 0.2353 0.2444
0.2516 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37684175
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.46904326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49957873
PAW double counting = 62530.16617269 -60909.30155547
entropy T*S EENTRO = 0.00153360
eigenvalues EBANDS = -2577.53941036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55689647 eV
energy without entropy = -417.55843007 energy(sigma->0) = -417.55740767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2846
total energy-change (2. order) :-0.1518929E-04 (-0.2777906E-07)
number of electron 674.0000007 magnetization -0.0001621
augmentation part 200.2215043 magnetization -0.0000288
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.020019 electrons x Angstroem
Tr[quadrupol] -14407.618880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.715387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88474E-04 rms(broyden)= 0.84242E-04
rms(prec ) = 0.11651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
11.1775 5.7050 5.7050 2.5971 2.5971 2.0562 1.8947 1.4473 1.4473 1.5789
1.2445 1.0683 0.8309 0.8309 0.7923 0.5187 0.5187 0.6636 0.6636 0.0677
0.6137 0.5762 0.5353 0.5184 0.4017 0.3873 0.3694 0.1639 0.1676 0.1743
0.1837 0.3347 0.3165 0.3123 0.2223 0.2988 0.2887 0.2786 0.2720 0.2355
0.2425 0.2505 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36757716
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.50615559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49958219
PAW double counting = 62530.17185980 -60909.30726166
entropy T*S EENTRO = 0.00153293
eigenvalues EBANDS = -2577.49303234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55691166 eV
energy without entropy = -417.55844459 energy(sigma->0) = -417.55742263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2741
total energy-change (2. order) :-0.7731389E-05 (-0.2305004E-07)
number of electron 674.0000007 magnetization -0.0001621
augmentation part 200.2215043 magnetization -0.0000288
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.019818 electrons x Angstroem
Tr[quadrupol] -14407.624498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.767347 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41953815
Ewald energy TEWEN = 350159.75835254
-Hartree energ DENC = -400032.53775038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49961589
PAW double counting = 62530.17591523 -60909.31138716
entropy T*S EENTRO = 0.00153369
eigenvalues EBANDS = -2577.51337065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55691939 eV
energy without entropy = -417.55845308 energy(sigma->0) = -417.55743062
--------------------------------------------------------------------------------------------------------
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 -73.9191 2 -73.9152 3 -73.9216 4 -73.9109 5 -73.9216
6 -73.8979 7 -73.9161 8 -73.9210 9 -73.8961 10 -73.9137
11 -73.9121 12 -73.9129 13 -73.8990 14 -73.9078 15 -73.9154
16 -73.9047 17 -74.4238 18 -74.4204 19 -74.4280 20 -74.4130
21 -74.4198 22 -74.4162 23 -74.4202 24 -74.3976 25 -74.4272
26 -74.4320 27 -74.4130 28 -74.3997 29 -74.4390 30 -74.4278
31 -74.3947 32 -74.4332 33 -74.4083 34 -74.3885 35 -74.4263
36 -74.4051 37 -74.3969 38 -74.4055 39 -74.4058 40 -74.3994
41 -74.4090 42 -74.4189 43 -74.4185 44 -74.4072 45 -74.4072
46 -74.4112 47 -74.4094 48 -74.3978 49 -73.9784 50 -73.8701
51 -74.1435 52 -73.8805 53 -73.8931 54 -73.9079 55 -73.8881
56 -73.9183 57 -73.8745 58 -73.8853 59 -73.9014 60 -73.9116
61 -73.9183 62 -73.8988 63 -73.9257 64 -73.9147 65 -41.1281
66 -41.1496 67 -40.0647 68 -40.7980 69 -77.6121 70 -77.1047
71 -76.1057 72 -76.6214 73 -94.4401
E-fermi : -0.2446 XC(G=0): -5.1608 alpha+bet : -5.3827
Fermi energy: -0.2446415830
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8493 1.00000
2 -22.3127 1.00000
3 -21.5863 1.00000
4 -21.1172 1.00000
5 -10.0281 1.00000
6 -9.8595 1.00000
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8 -9.5328 1.00000
9 -8.5016 1.00000
10 -8.0194 1.00000
11 -8.0150 1.00000
12 -8.0109 1.00000
13 -8.0081 1.00000
14 -8.0039 1.00000
15 -8.0017 1.00000
16 -7.5643 1.00000
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18 -7.3270 1.00000
19 -7.0850 1.00000
20 -7.0797 1.00000
21 -7.0767 1.00000
22 -6.9654 1.00000
23 -6.9382 1.00000
24 -6.9364 1.00000
25 -6.9357 1.00000
26 -6.9328 1.00000
27 -6.9292 1.00000
28 -6.9256 1.00000
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31 -6.7188 1.00000
32 -6.5533 1.00000
33 -6.4755 1.00000
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35 -6.4578 1.00000
36 -6.4089 1.00000
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60 -5.9985 1.00000
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63 -5.8173 1.00000
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208 -2.9954 1.00000
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226 -2.4786 1.00000
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230 -2.4372 1.00000
231 -2.4345 1.00000
232 -2.4297 1.00000
233 -2.3633 1.00000
234 -2.3557 1.00000
235 -2.3341 1.00000
236 -2.2840 1.00000
237 -2.2809 1.00000
238 -2.2780 1.00000
239 -2.2726 1.00000
240 -2.2707 1.00000
241 -2.2603 1.00000
242 -2.2026 1.00000
243 -2.1868 1.00000
244 -2.1817 1.00000
245 -2.1811 1.00000
246 -2.1761 1.00000
247 -2.0861 1.00000
248 -1.9843 1.00000
249 -1.9115 1.00000
250 -1.9026 1.00000
251 -1.9008 1.00000
252 -1.8822 1.00000
253 -1.8807 1.00000
254 -1.8786 1.00000
255 -1.8301 1.00000
256 -1.8212 1.00000
257 -1.8197 1.00000
258 -1.8051 1.00000
259 -1.7986 1.00000
260 -1.7952 1.00000
261 -1.7925 1.00000
262 -1.7884 1.00000
263 -1.7604 1.00000
264 -1.7597 1.00000
265 -1.7572 1.00000
266 -1.7554 1.00000
267 -1.7532 1.00000
268 -1.7445 1.00000
269 -1.6071 1.00000
270 -1.6004 1.00000
271 -1.5981 1.00000
272 -1.5826 1.00000
273 -1.5728 1.00000
274 -1.5692 1.00000
275 -1.5328 1.00000
276 -1.5266 1.00000
277 -1.5148 1.00000
278 -1.5099 1.00000
279 -1.4988 1.00000
280 -1.4808 1.00000
281 -1.4668 1.00000
282 -1.4589 1.00000
283 -1.4561 1.00000
284 -1.4522 1.00000
285 -1.4474 1.00000
286 -1.4403 1.00000
287 -1.4286 1.00000
288 -1.3232 1.00000
289 -1.3182 1.00000
290 -1.3088 1.00000
291 -1.3033 1.00000
292 -1.3003 1.00000
293 -1.2978 1.00000
294 -1.2820 1.00000
295 -1.2011 1.00000
296 -1.1958 1.00000
297 -1.1870 1.00000
298 -1.0154 1.00000
299 -1.0119 1.00000
300 -0.9796 1.00000
301 -0.8077 1.00000
302 -0.7985 1.00000
303 -0.7830 1.00000
304 -0.7772 1.00000
305 -0.7731 1.00000
306 -0.7705 1.00000
307 -0.7243 1.00000
308 -0.7220 1.00000
309 -0.6861 1.00000
310 -0.5896 1.00000
311 -0.5831 1.00000
312 -0.5820 1.00000
313 -0.5729 1.00000
314 -0.5664 1.00000
315 -0.5130 1.00000
316 -0.4743 1.00000
317 -0.4644 1.00000
318 -0.4122 1.00001
319 -0.3819 1.00036
320 -0.3798 1.00045
321 -0.3736 1.00081
322 -0.2729 0.90411
323 -0.2689 0.86216
324 -0.2234 0.17359
325 -0.2191 0.12387
326 -0.2093 0.03779
327 -0.2048 0.01053
328 -0.2022 -0.00171
329 -0.1989 -0.01401
330 -0.1975 -0.01818
331 -0.1960 -0.02208
332 -0.1937 -0.02705
333 -0.1929 -0.02841
334 -0.1883 -0.03380
335 -0.1729 -0.03041
336 -0.1452 -0.00830
337 -0.1433 -0.00732
338 -0.1418 -0.00664
339 -0.0038 -0.00000
340 0.0104 -0.00000
341 0.0131 -0.00000
342 0.0190 -0.00000
343 0.0312 -0.00000
344 0.0339 -0.00000
345 0.0347 -0.00000
346 0.0395 -0.00000
347 0.0533 -0.00000
348 0.0540 -0.00000
349 0.0554 -0.00000
350 0.0608 -0.00000
351 0.0630 -0.00000
352 0.0658 -0.00000
353 0.1788 -0.00000
354 0.3250 -0.00000
355 0.3296 -0.00000
356 0.3350 -0.00000
357 0.3547 -0.00000
358 0.3560 -0.00000
359 0.3611 -0.00000
360 0.4526 -0.00000
361 0.6977 -0.00000
362 0.7032 -0.00000
363 0.7430 -0.00000
364 1.8156 0.00000
365 1.8170 0.00000
366 1.8195 0.00000
367 1.8212 0.00000
368 1.8220 0.00000
369 1.8229 0.00000
370 1.9183 0.00000
371 2.0880 0.00000
372 2.1063 0.00000
373 2.1246 0.00000
374 2.1357 0.00000
375 2.1484 0.00000
376 2.1519 0.00000
377 2.1550 0.00000
378 2.1696 0.00000
379 2.3024 0.00000
380 2.3371 0.00000
381 2.3401 0.00000
382 2.3504 0.00000
383 2.3542 0.00000
384 2.3658 0.00000
385 2.3942 0.00000
386 2.4851 0.00000
387 2.4915 0.00000
388 2.5160 0.00000
389 2.8297 0.00000
390 2.8346 0.00000
391 2.8418 0.00000
392 3.4319 0.00000
393 3.4562 0.00000
394 3.4640 0.00000
395 3.4692 0.00000
396 3.4959 0.00000
397 3.5583 0.00000
398 4.2353 0.00000
399 4.2959 0.00000
400 4.3499 0.00000
401 4.4382 0.00000
402 4.4532 0.00000
403 4.5478 0.00000
404 4.7636 0.00000
405 5.1813 0.00000
406 5.2588 0.00000
407 5.2758 0.00000
408 5.3006 0.00000
409 5.3189 0.00000
410 5.3375 0.00000
411 5.4057 0.00000
412 5.4352 0.00000
413 5.5554 0.00000
414 5.6096 0.00000
415 5.7164 0.00000
416 5.7664 0.00000
417 5.8165 0.00000
418 5.8492 0.00000
419 5.8704 0.00000
420 5.9604 0.00000
421 5.9812 0.00000
422 6.0643 0.00000
423 6.1467 0.00000
424 6.2662 0.00000
425 6.3222 0.00000
426 6.3502 0.00000
427 6.3938 0.00000
428 6.4023 0.00000
429 6.4903 0.00000
430 6.6077 0.00000
431 6.6855 0.00000
432 6.7930 0.00000
433 6.8133 0.00000
434 6.8583 0.00000
435 6.8894 0.00000
436 7.0489 0.00000
437 7.0722 0.00000
438 7.0856 0.00000
439 7.1266 0.00000
440 7.1505 0.00000
441 7.1658 0.00000
442 7.1810 0.00000
443 7.2346 0.00000
444 7.2673 0.00000
445 7.3211 0.00000
446 7.3690 0.00000
447 7.4138 0.00000
448 7.4469 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8492 1.00000
2 -22.3125 1.00000
3 -21.5861 1.00000
4 -21.1171 1.00000
5 -10.0276 1.00000
6 -9.8592 1.00000
7 -9.6069 1.00000
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9 -8.9265 1.00000
10 -8.3175 1.00000
11 -8.3149 1.00000
12 -8.2618 1.00000
13 -7.6418 1.00000
14 -7.5421 1.00000
15 -7.4250 1.00000
16 -7.4229 1.00000
17 -7.2951 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) -37.65088
E6 (eV) : -19.8976
E8 (eV) : -17.7533
% 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 385809.44163385030.69109************ -283.16026 237.30792 150.52692
Hartree395973.44653395347.25715************ -126.44206 165.06147 177.87291
E(xc) -2991.56473 -2992.19345 -3011.32214 -0.56065 0.23937 -0.18228
Local ************************799779.16979 379.97115 -396.61900 -336.31102
n-local 307.91589 308.79599 243.20334 -1.56582 0.46638 -0.76498
augment 3336.43076 3336.80694 3451.24100 1.15605 -0.60401 0.29657
Kinetic 9855.22754 9860.92268 10182.27073 27.97386 -5.32376 8.08657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62579 -39.56012 -26.57313 0.00407 -0.01666 -0.03587
-------------------------------------------------------------------------------------
Total -62.58035 -58.88193 2.83296 -2.62366 0.51172 -0.51119
in kB -32.42019 -30.50419 1.46764 -1.35921 0.26510 -0.26482
external pressure = -20.49 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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-.107E+01 -.122E+01 -.786E+03 0.109E+01 0.122E+01 0.785E+03 -.172E-01 0.295E-02 0.429E+00 0.471E-03 -.835E-03 -.282E-02
0.392E+01 0.103E+02 -.781E+03 -.393E+01 -.103E+02 0.781E+03 0.962E-02 0.217E-01 0.392E+00 -.351E-04 -.359E-03 -.249E-02
0.539E+01 -.539E+01 -.776E+03 -.535E+01 0.540E+01 0.775E+03 -.408E-01 -.456E-02 0.494E+00 -.264E-03 -.418E-03 -.282E-02
-.116E+02 -.774E+01 -.771E+03 0.116E+02 0.772E+01 0.771E+03 0.433E-02 0.192E-01 0.390E+00 0.859E-03 -.225E-03 -.291E-02
-.132E+02 0.994E+01 -.748E+03 0.132E+02 -.100E+02 0.748E+03 -.638E-02 0.901E-01 0.473E+00 0.886E-03 0.197E-03 -.267E-02
-.587E+01 -.125E+02 -.738E+03 0.587E+01 0.125E+02 0.737E+03 0.669E-03 -.310E-01 0.358E+00 0.303E-03 0.187E-03 -.292E-02
-.449E+01 0.415E+01 -.776E+03 0.453E+01 -.421E+01 0.776E+03 -.454E-01 0.592E-01 0.486E+00 -.418E-04 0.713E-03 -.268E-02
-.581E+01 -.957E+01 -.776E+03 0.580E+01 0.958E+01 0.776E+03 0.655E-02 -.321E-02 0.436E+00 0.254E-03 -.311E-03 -.268E-02
0.120E+01 0.984E+00 -.784E+03 -.122E+01 -.943E+00 0.783E+03 0.211E-01 -.383E-01 0.448E+00 -.424E-03 0.204E-03 -.248E-02
0.141E+01 -.141E+02 -.763E+03 -.148E+01 0.142E+02 0.762E+03 0.592E-01 -.444E-01 0.536E+00 -.464E-03 0.885E-04 -.273E-02
-.366E+01 0.457E+01 -.786E+03 0.366E+01 -.458E+01 0.785E+03 -.237E-02 0.744E-02 0.357E+00 0.673E-05 -.530E-04 -.272E-02
-.298E+02 0.255E+02 -.240E+04 0.301E+02 -.257E+02 0.240E+04 -.312E+00 0.181E+00 0.163E+01 0.433E-03 -.419E-04 -.107E-02
0.988E+01 0.755E+02 -.257E+04 -.977E+01 -.758E+02 0.257E+04 -.115E+00 0.361E+00 0.992E+00 -.338E-04 -.363E-03 -.864E-03
0.623E+02 0.341E+02 -.246E+04 -.627E+02 -.344E+02 0.246E+04 0.368E+00 0.286E+00 0.224E+01 -.619E-03 0.172E-03 -.990E-03
-.294E+02 0.567E+02 -.259E+04 0.295E+02 -.568E+02 0.259E+04 -.157E-01 0.769E-01 0.645E+00 0.321E-03 -.801E-04 -.121E-02
0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.842E+02 0.251E+04 -.141E+00 -.477E+00 0.840E+00 -.336E-03 0.331E-03 -.125E-02
0.505E+01 -.214E+02 -.263E+04 -.507E+01 0.215E+02 0.263E+04 0.197E-01 -.711E-02 0.896E+00 -.221E-03 -.958E-04 -.143E-02
0.441E+02 -.473E+02 -.258E+04 -.442E+02 0.475E+02 0.258E+04 0.146E+00 -.255E+00 0.718E+00 -.561E-03 0.451E-04 -.158E-02
0.250E+01 0.103E+02 -.263E+04 -.250E+01 -.104E+02 0.263E+04 0.383E-03 0.355E-01 0.942E+00 0.938E-04 -.526E-03 -.136E-02
0.283E+02 0.376E+02 -.262E+04 -.284E+02 -.379E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.289E-03 0.560E-04 -.975E-03
0.308E+02 0.883E+01 -.261E+04 -.311E+02 -.883E+01 0.260E+04 0.322E+00 0.327E-02 0.106E+01 -.357E-03 0.376E-03 -.151E-02
-.922E+01 0.182E+02 -.263E+04 0.922E+01 -.182E+02 0.263E+04 -.493E-02 0.752E-02 0.941E+00 0.980E-05 0.325E-03 -.134E-02
-.562E+02 0.116E+02 -.257E+04 0.564E+02 -.116E+02 0.257E+04 -.173E+00 0.537E-02 0.745E+00 0.569E-03 0.123E-03 -.144E-02
-.614E+01 -.115E+01 -.263E+04 0.615E+01 0.113E+01 0.263E+04 -.130E-01 0.302E-01 0.959E+00 0.176E-03 -.190E-03 -.111E-02
-.432E+02 -.611E+02 -.256E+04 0.432E+02 0.611E+02 0.256E+04 -.806E-01 -.234E-01 0.432E+00 0.528E-03 -.292E-04 -.126E-02
-.127E+01 -.334E+02 -.262E+04 0.131E+01 0.334E+02 0.262E+04 -.458E-01 -.298E-02 0.927E+00 -.467E-04 0.194E-03 -.111E-02
-.133E+02 -.231E+02 -.262E+04 0.133E+02 0.231E+02 0.262E+04 0.244E-01 0.302E-02 0.958E+00 0.380E-03 -.304E-03 -.163E-02
-.542E+02 0.846E+02 -.277E+03 0.591E+02 -.919E+02 0.275E+03 -.465E+01 0.690E+01 0.160E+01 0.148E-04 -.922E-06 0.207E-04
-.489E+02 -.746E+02 -.261E+03 0.535E+02 0.822E+02 0.256E+03 -.406E+01 -.679E+01 0.358E+01 0.173E-04 -.253E-05 0.275E-04
-.425E+02 0.552E+01 -.312E+03 0.503E+02 -.583E+01 0.313E+03 -.766E+01 0.300E+00 -.127E+01 0.192E-04 0.327E-05 0.394E-04
0.444E+02 -.868E+02 -.319E+03 -.475E+02 0.958E+02 0.320E+03 0.288E+01 -.822E+01 -.825E+00 -.180E-04 0.267E-04 0.157E-04
0.304E+01 0.339E+02 -.172E+04 -.385E+02 -.332E+02 0.174E+04 0.346E+02 -.115E+01 -.211E+02 0.545E-04 -.880E-05 0.194E-03
0.145E+03 0.528E+02 -.187E+04 -.169E+03 -.898E+02 0.187E+04 0.234E+02 0.361E+02 -.364E-01 -.165E-04 0.567E-04 0.291E-03
-.322E+03 0.415E+02 -.145E+04 0.373E+03 -.456E+02 0.144E+04 -.492E+02 0.470E+01 0.755E+01 -.520E-04 -.324E-04 0.346E-03
0.160E+03 -.259E+03 -.146E+04 -.191E+03 0.309E+03 0.147E+04 0.289E+02 -.446E+02 -.120E+02 0.850E-05 -.440E-04 0.422E-03
0.776E+02 0.203E+03 -.148E+04 -.829E+02 -.211E+03 0.148E+04 0.655E+01 0.314E+01 -.258E+01 0.668E-06 -.425E-04 0.360E-03
-----------------------------------------------------------------------------------------------
-.307E+02 0.931E+01 0.254E+02 -.227E-12 -.256E-12 0.341E-11 0.307E+02 -.931E+01 -.253E+02 0.456E-04 -.469E-04 -.115E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06383 6.39207 29.05132 -0.002694 0.002531 -0.113244
9.67872 8.79123 29.04935 0.000926 -0.003933 -0.108954
8.29369 6.39242 29.05053 0.001757 0.001469 -0.118567
6.90688 8.79295 29.04685 -0.000100 0.000469 -0.129191
12.45065 3.99088 0.00449 -0.005773 -0.002601 -0.109044
11.06480 1.59169 29.05102 -0.013149 -0.004337 -0.128947
9.67933 3.99058 29.04907 -0.001337 -0.002167 -0.129334
2.75006 1.59191 0.00590 -0.005128 -0.001978 -0.109240
15.22101 8.79302 29.04678 -0.000521 0.013615 -0.123763
13.83504 6.39147 0.00009 -0.002165 0.009505 -0.112180
12.45005 8.79164 29.04876 -0.000095 0.001211 -0.126072
5.52036 6.39219 29.04961 0.003197 0.005965 -0.115408
8.29332 1.58967 29.05018 0.011355 -0.003879 -0.129124
6.90670 3.99015 29.04933 0.007444 -0.001155 -0.109531
5.52033 1.58992 0.00331 0.006662 -0.004494 -0.111783
4.13398 3.99026 0.00458 0.000619 -0.000337 -0.125336
12.45061 7.18973 2.27866 -0.004659 -0.012703 0.118007
11.06645 4.79042 2.27959 0.006475 0.009084 0.108889
9.67996 7.19033 2.28048 0.000833 -0.002752 0.134243
13.83897 4.78925 2.28845 0.033052 -0.024527 0.184942
11.06457 9.59043 2.27950 -0.012625 -0.002953 0.115659
4.13737 2.39262 2.29292 -0.014309 0.033699 0.165943
8.29542 9.59240 2.27773 0.012604 -0.000318 0.109055
12.45841 2.39357 2.28861 0.047108 0.024967 0.148198
8.29394 4.78938 2.27359 0.009296 0.015846 0.099594
6.90799 7.19203 2.27320 0.011873 0.002089 0.105968
5.52141 4.78989 2.27865 -0.038360 -0.016797 0.159598
15.22198 7.18964 2.27436 0.001511 -0.040148 0.129502
9.68133 2.39051 2.27855 0.012532 -0.017979 0.108073
13.83637 9.59238 2.27780 0.013929 0.011498 0.105718
6.90462 2.39089 2.27891 -0.035039 0.011507 0.121986
16.61014 9.59502 2.27416 -0.002597 0.010484 0.102438
5.51254 3.19108 4.55415 -0.021688 -0.004433 -0.034934
4.13772 5.58486 4.55257 -0.000087 0.003587 -0.027002
2.76539 3.19493 4.58119 0.014007 0.012108 -0.001537
12.45022 5.58684 4.54295 0.002561 0.000569 -0.000316
6.91049 0.78862 4.53698 0.002469 0.008091 -0.003594
11.06876 7.98731 4.53873 0.004713 0.007947 -0.006621
4.13570 0.78287 4.54403 0.001527 0.009675 -0.000221
13.84133 7.99150 4.53014 0.002536 0.002215 0.001213
9.68170 5.58284 4.53907 0.004623 0.001709 -0.016253
8.29902 3.18012 4.52402 -0.004754 0.009163 0.011117
6.91370 5.59422 4.52378 -0.005286 -0.004666 0.006646
11.07308 3.18322 4.53648 -0.004538 0.005890 0.002301
8.29342 7.99091 4.53462 0.000187 0.006056 -0.006845
1.36715 0.79187 4.53763 -0.004163 0.003498 -0.004684
5.52077 7.99769 4.52158 -0.005001 -0.001113 0.003141
9.68314 0.78850 4.54148 -0.000149 0.004074 -0.005462
6.91970 3.98226 6.78117 0.022485 -0.001284 -0.082989
5.52642 1.56279 6.83654 -0.001378 0.025843 -0.003316
4.12007 3.98749 6.90493 0.017909 -0.013435 -0.039581
8.29826 1.57743 6.84757 -0.005262 0.027085 -0.006308
5.53435 6.41109 6.80926 0.004119 -0.018247 0.012149
15.22516 8.78868 6.83971 -0.000107 0.008699 -0.017922
13.82506 6.40395 6.83100 -0.000331 -0.000332 -0.003963
12.45340 8.78362 6.84089 0.000292 0.004523 -0.015296
2.74434 1.56528 6.84834 0.001655 0.009765 -0.003737
12.43114 3.98565 6.84810 0.006893 0.002506 -0.011159
11.06650 1.58143 6.84544 -0.012126 0.003549 -0.014192
9.68857 3.98186 6.83797 -0.045004 0.011780 0.007782
9.68193 8.77923 6.84354 -0.003618 0.004158 -0.017188
8.30521 6.39072 6.84083 -0.028621 -0.029817 0.016272
6.91153 8.78563 6.83666 -0.003916 -0.001351 -0.017451
11.06397 6.38540 6.84535 -0.003847 0.007283 -0.017124
7.52246 3.46114 9.38965 0.254655 -0.390162 -0.144264
7.44131 4.98153 9.17991 0.567797 0.875346 -0.536178
5.25420 4.27113 9.35121 0.172883 -0.006531 -0.002847
3.98642 5.18923 9.28115 -0.256438 0.771948 0.102743
6.97504 4.24062 9.58198 -0.929516 -0.447286 0.133429
4.27636 4.27640 9.18953 -0.060043 -0.905742 -0.177726
8.61961 4.36344 11.74286 1.080471 0.538840 0.139221
6.53270 5.59048 12.23759 -2.044799 4.724753 0.853459
7.20293 4.42398 11.95733 1.236271 -5.277141 -0.188857
-----------------------------------------------------------------------------------
total drift: 0.000348 0.000245 -0.002731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2078012380 eV
energy without entropy= -455.2093349311 energy(sigma->0) = -455.20831247
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.795
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.795
4 0.376 0.215 7.204 7.795
5 0.376 0.216 7.202 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.794
8 0.376 0.216 7.203 7.795
9 0.375 0.215 7.205 7.795
10 0.376 0.216 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.216 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.376 0.215 7.204 7.794
15 0.376 0.216 7.203 7.795
16 0.377 0.216 7.203 7.795
17 0.366 0.275 7.198 7.838
18 0.366 0.275 7.198 7.839
19 0.366 0.275 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 0.275 7.198 7.839
24 0.365 0.274 7.201 7.840
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.197 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.275 7.196 7.838
30 0.366 0.275 7.197 7.837
31 0.365 0.274 7.201 7.841
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.196 7.835
34 0.365 0.272 7.198 7.834
35 0.365 0.273 7.192 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.834
42 0.366 0.274 7.197 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.223 7.216 7.813
50 0.374 0.212 7.210 7.797
51 0.353 0.231 7.176 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 7.207 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 1.167 0.637 0.360 2.163
66 1.179 0.666 0.369 2.214
67 1.148 0.695 0.344 2.187
68 1.190 0.652 0.365 2.207
69 0.147 0.646 0.000 0.793
70 0.147 0.641 0.000 0.788
71 0.154 0.627 0.000 0.782
72 0.154 0.635 0.000 0.790
73 0.518 0.712 0.137 1.367
--------------------------------------------------
tot 29.50 21.58 462.42 513.50
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): 5781.860
User time (sec): 4775.488
System time (sec): 1006.372
Elapsed time (sec): 5786.458
Maximum memory used (kb): 217768.
Average memory used (kb): N/A
Minor page faults: 201002
Major page faults: 0
Voluntary context switches: 3370