iterations/neb1_max1_image03_iter3_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 2024.09.24 05:33:39
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 2.79 26 2.79
23 2.79
5 0.915 0.416 0.000- 16 2.77 8 2.77 6 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 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.79
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 30 2.79 32 2.79
28 2.79
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.80
11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.79
27 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 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77
30 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 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.79 10 2.80
21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 31 2.77 30 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 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 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 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 31 2.77 19 2.77 18 2.77 27 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 25 2.77
27 2.77 3 2.78 12 2.78 4 2.79
27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 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 27 2.77 17 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 48 2.77 30 2.77 31 2.78
24 2.78 6 2.79 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 48 2.77 32 2.77 17 2.77
28 2.77 13 2.79 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 21 2.77 25 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 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.79 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 2.78 58 2.79
20 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 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 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.77 43 2.77 36 2.77 19 2.77 25 2.77 42 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 18 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 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 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 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 49 2.79 39 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 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 61 2.76 59 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 0.666 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.498 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73
66 0.412 0.519 0.316- 69 0.98 65 1.55 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.319- 70 0.97 67 1.57 51 2.67
69 0.408 0.441 0.330- 65 0.98 66 0.98
70 0.163 0.445 0.316- 68 0.97 67 0.99
71 0.551 0.455 0.404-
72 0.295 0.586 0.421-
73 0.422 0.457 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)
0.665055630 0.665739960 0.999933440
0.415192520 0.915607890 0.999867070
0.415183440 0.665775240 0.999905220
0.165089850 0.915789900 0.999776170
0.915183830 0.415651890 0.000125990
0.915118700 0.165774530 0.999919100
0.665238910 0.415621750 0.999852370
0.165150760 0.165799080 0.000174180
0.914987460 0.915807300 0.999775140
0.915038360 0.665683170 0.999974460
0.665132740 0.915654220 0.999842530
0.165050500 0.665754680 0.999874290
0.665262160 0.165565440 0.999890200
0.415185470 0.415577360 0.999866450
0.415131870 0.165591370 0.000084850
0.165085380 0.415589420 0.000124710
0.748604560 0.748805510 0.078460540
0.748700560 0.498933310 0.078490310
0.498669570 0.748875800 0.078527080
0.998863600 0.498786620 0.078813400
0.498563090 0.998846160 0.078488780
0.248563360 0.249221270 0.078961690
0.248708270 0.999052390 0.078426270
0.999086600 0.249312820 0.078809330
0.498683450 0.498830840 0.078282000
0.248565260 0.749055890 0.078270270
0.248564990 0.498858930 0.078471060
0.998591580 0.748774760 0.078316070
0.748757610 0.248961770 0.078454160
0.748480950 0.999059340 0.078427980
0.498246520 0.249024510 0.078470050
0.998517690 0.999331750 0.078302250
0.331029990 0.332350370 0.156745030
0.082382410 0.581667300 0.156693740
0.083063120 0.332764610 0.157682420
0.832039860 0.581873980 0.156368280
0.582241220 0.082144430 0.156161810
0.582431510 0.831888210 0.156221390
0.332261760 0.081547260 0.156404850
0.832290360 0.832319290 0.155928210
0.582537300 0.581458420 0.156231350
0.582938330 0.331220620 0.155720330
0.332277030 0.582637080 0.155712050
0.832986870 0.331541250 0.156146040
0.331916700 0.832259750 0.156080760
0.082077880 0.082477810 0.156183710
0.081478870 0.832959570 0.155634940
0.832328910 0.082128550 0.156316960
0.416785550 0.414753350 0.233390000
0.417082020 0.162785360 0.235313330
0.164001000 0.415284220 0.237659010
0.666323810 0.164313200 0.235693500
0.165341250 0.667699470 0.234381940
0.915590360 0.915349160 0.235420140
0.913496210 0.666971970 0.235124160
0.665853910 0.914818870 0.235460840
0.166023080 0.163031410 0.235718100
0.913704350 0.415109570 0.235708400
0.915804700 0.164711280 0.235617630
0.666490850 0.414722730 0.235367360
0.416102030 0.914361040 0.235551530
0.416303630 0.665570310 0.235469200
0.165890080 0.915023150 0.235315250
0.665414550 0.665047100 0.235613710
0.498471180 0.360154170 0.323190920
0.411741130 0.519424960 0.315858490
0.251610720 0.444774920 0.321878680
0.088881920 0.540888330 0.319492750
0.407792680 0.441336880 0.329881280
0.163321370 0.444634370 0.316253590
0.550700680 0.454896230 0.404229220
0.295274760 0.585505720 0.421446630
0.421624980 0.457198280 0.411556430
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)
0.66505563 0.66573996 0.99993344
0.41519252 0.91560789 0.99986707
0.41518344 0.66577524 0.99990522
0.16508985 0.91578990 0.99977617
0.91518383 0.41565189 0.00012599
0.91511870 0.16577453 0.99991910
0.66523891 0.41562175 0.99985237
0.16515076 0.16579908 0.00017418
0.91498746 0.91580730 0.99977514
0.91503836 0.66568317 0.99997446
0.66513274 0.91565422 0.99984253
0.16505050 0.66575468 0.99987429
0.66526216 0.16556544 0.99989020
0.41518547 0.41557736 0.99986645
0.41513187 0.16559137 0.00008485
0.16508538 0.41558942 0.00012471
0.74860456 0.74880551 0.07846054
0.74870056 0.49893331 0.07849031
0.49866957 0.74887580 0.07852708
0.99886360 0.49878662 0.07881340
0.49856309 0.99884616 0.07848878
0.24856336 0.24922127 0.07896169
0.24870827 0.99905239 0.07842627
0.99908660 0.24931282 0.07880933
0.49868345 0.49883084 0.07828200
0.24856526 0.74905589 0.07827027
0.24856499 0.49885893 0.07847106
0.99859158 0.74877476 0.07831607
0.74875761 0.24896177 0.07845416
0.74848095 0.99905934 0.07842798
0.49824652 0.24902451 0.07847005
0.99851769 0.99933175 0.07830225
0.33102999 0.33235037 0.15674503
0.08238241 0.58166730 0.15669374
0.08306312 0.33276461 0.15768242
0.83203986 0.58187398 0.15636828
0.58224122 0.08214443 0.15616181
0.58243151 0.83188821 0.15622139
0.33226176 0.08154726 0.15640485
0.83229036 0.83231929 0.15592821
0.58253730 0.58145842 0.15623135
0.58293833 0.33122062 0.15572033
0.33227703 0.58263708 0.15571205
0.83298687 0.33154125 0.15614604
0.33191670 0.83225975 0.15608076
0.08207788 0.08247781 0.15618371
0.08147887 0.83295957 0.15563494
0.83232891 0.08212855 0.15631696
0.41678555 0.41475335 0.23339000
0.41708202 0.16278536 0.23531333
0.16400100 0.41528422 0.23765901
0.66632381 0.16431320 0.23569350
0.16534125 0.66769947 0.23438194
0.91559036 0.91534916 0.23542014
0.91349621 0.66697197 0.23512416
0.66585391 0.91481887 0.23546084
0.16602308 0.16303141 0.23571810
0.91370435 0.41510957 0.23570840
0.91580470 0.16471128 0.23561763
0.66649085 0.41472273 0.23536736
0.41610203 0.91436104 0.23555153
0.41630363 0.66557031 0.23546920
0.16589008 0.91502315 0.23531525
0.66541455 0.66504710 0.23561371
0.49847118 0.36015417 0.32319092
0.41174113 0.51942496 0.31585849
0.25161072 0.44477492 0.32187868
0.08888192 0.54088833 0.31949275
0.40779268 0.44133688 0.32988128
0.16332137 0.44463437 0.31625359
0.55070068 0.45489623 0.40422922
0.29527476 0.58550572 0.42144663
0.42162498 0.45719828 0.41155643
position of ions in cartesian coordinates (Angst):
11.06390123 6.39212681 29.05047663
9.67882430 8.79124297 29.04854842
8.29378886 6.39246555 29.04965677
6.90697001 8.79299054 29.04590756
12.45069685 3.99089697 0.00366031
11.06479214 1.59169027 29.05006002
9.67941548 3.99060758 29.04812135
2.75010882 1.59192599 0.00506035
15.22110615 8.79315761 29.04587764
13.83511990 6.39158154 29.05166836
12.45014330 8.79168781 29.04783548
5.52047604 6.39226815 29.04875818
8.29349864 1.58968269 29.04922041
6.90685197 3.99018137 29.04853041
5.52047291 1.58993165 0.00246510
4.13408418 3.99029716 0.00362313
12.45066955 7.18968376 2.27946781
11.06657989 4.79052660 2.28033270
9.68005501 7.19035865 2.28140095
13.83929928 4.78911815 2.28971924
11.06457263 9.59045829 2.28028825
4.13734268 2.39290723 2.29402742
8.29560050 9.59243842 2.27847218
12.45882616 2.39378625 2.28960100
8.29409720 4.78954273 2.27428079
6.90817190 7.19208779 2.27394000
5.52121460 4.78981244 2.27977344
15.22208014 7.18938851 2.27527060
9.68150770 2.39041563 2.27928245
13.83656866 9.59250515 2.27852186
6.90446414 2.39101803 2.27974409
16.61021104 9.59512070 2.27486910
5.51246395 3.19107435 4.55382093
4.13780903 5.58490006 4.55233084
2.76557642 3.19505169 4.58105437
12.45033180 5.58688451 4.54287544
6.91061361 0.78871278 4.53687699
11.06889038 7.98740537 4.53860793
4.13580599 0.78297903 4.54393788
13.84144009 7.99154440 4.53009034
9.68181828 5.58289449 4.53889729
8.29908376 3.18022701 4.52405093
6.91374158 5.59421144 4.52381037
11.07312427 3.18330556 4.53641883
8.29351739 7.99097272 4.53452229
1.36720084 0.79191374 4.53751323
5.52081767 7.99769207 4.52157014
9.68322274 0.78856031 4.54138447
6.92002404 3.98226961 6.78054205
5.52653905 1.56298965 6.83641943
4.12036990 3.98736677 6.90456708
8.29832731 1.57765926 6.84746428
5.53448040 6.41094112 6.80936030
15.22525076 8.78875876 6.83952251
13.82516663 6.40395600 6.83092358
12.45350812 8.78366716 6.84070495
2.74443770 1.56535210 6.84817897
12.43128768 3.98568987 6.84789716
11.06650368 1.58148144 6.84526007
9.68831194 3.98197561 6.83798913
9.68199609 8.77927129 6.84333971
8.30507228 6.39049791 6.84094783
6.91159164 8.78562857 6.83647521
11.06403970 6.38547429 6.84514619
7.52299662 3.45803356 9.38947523
7.44433888 4.98727794 9.17645047
5.25517031 4.27052282 9.35135150
3.98381227 5.19335928 9.28203448
6.96768545 4.23751235 9.58384632
4.27553600 4.26917332 9.18792907
8.62725771 4.36770295 11.74383318
6.51940328 5.62175479 12.24404044
7.20896965 4.38980617 11.95670629
--------------------------------------------------------------------------------------------------------
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 4716 (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) : 0.4219416E+04 (-0.2538550E+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] -14403.870162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010977 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122486
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400588.87647987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87133931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00008699
eigenvalues EBANDS = 2458.28085529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.41623806 eV
energy without entropy = 4219.41632505 energy(sigma->0) = 4219.41626706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4325143E+04 (-0.3927445E+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] -14403.870162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010977 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122486
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400588.87647987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87133931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00370642
eigenvalues EBANDS = -1866.86579044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.72661426 eV
energy without entropy = -105.73032068 energy(sigma->0) = -105.72784973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3212254E+03 (-0.3006511E+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] -14403.870162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010977 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122486
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400588.87647987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87133931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01440237
eigenvalues EBANDS = -2188.10184400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.95197188 eV
energy without entropy = -426.96637424 energy(sigma->0) = -426.95677267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8509673E+01 (-0.8404631E+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] -14403.870162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010977 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122486
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400588.87647987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87133931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01466712
eigenvalues EBANDS = -2196.61178159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.46164471 eV
energy without entropy = -435.47631183 energy(sigma->0) = -435.46653375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2859693E+00 (-0.2852523E+00)
number of electron 674.0000006 magnetization 69.8782886
augmentation part 188.3687012 magnetization 53.6255853
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14403.870162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10052E+02 rms(broyden)= 0.10052E+02
rms(prec ) = 0.10126E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122486
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400588.87647987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87133931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01460976
eigenvalues EBANDS = -2196.89769355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.74761403 eV
energy without entropy = -435.76222379 energy(sigma->0) = -435.75248395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4598312E+02 (-0.1086291E+02)
number of electron 674.0000007 magnetization 67.0927320
augmentation part 199.4983353 magnetization 51.1717214
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.894548 electrons x Angstroem
Tr[quadrupol] -14391.160488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023411 eV
added-field ion interaction 45.312053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72898E+01 rms(broyden)= 0.72892E+01
rms(prec ) = 0.78361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.94084471
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399732.15804708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65557949
PAW double counting = 52158.34672296 -50450.39263793
entropy T*S EENTRO = 0.00839092
eigenvalues EBANDS = -2967.81281323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.76449841 eV
energy without entropy = -389.77288933 energy(sigma->0) = -389.76729538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.4425577E+03 (-0.4732463E+02)
number of electron 674.0000007 magnetization 65.5510496
augmentation part 180.8108005 magnetization 45.6737576
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.786810 electrons x Angstroem
Tr[quadrupol] -14390.318834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.347534 eV
added-field ion interaction -485.521747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15310E+02 rms(broyden)= 0.15309E+02
rms(prec ) = 0.20646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.0624 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 866.78292084
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400588.36923240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20957719
PAW double counting = 56087.23515887 -54412.05415372
entropy T*S EENTRO = 0.00262595
eigenvalues EBANDS = -1982.77652942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -832.32217092 eV
energy without entropy = -832.32479687 energy(sigma->0) = -832.32304623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.3343605E+03 (-0.1182079E+02)
number of electron 674.0000007 magnetization 62.7233822
augmentation part 195.6554966 magnetization 50.4754334
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.351883 electrons x Angstroem
Tr[quadrupol] -14405.560812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161823 eV
added-field ion interaction 126.148454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91989E+01 rms(broyden)= 0.91986E+01
rms(prec ) = 0.10336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
1.3954 0.3258 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1479.63883328
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400298.53338314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.88581002
PAW double counting = 58064.74738543 -56414.28799288
entropy T*S EENTRO = -0.00885417
eigenvalues EBANDS = -2526.05094076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.96168046 eV
energy without entropy = -497.95282629 energy(sigma->0) = -497.95872907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.7867868E+02 (-0.6728296E+01)
number of electron 674.0000007 magnetization 60.0849503
augmentation part 200.1698991 magnetization 49.8240167
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.307218 electrons x Angstroem
Tr[quadrupol] -14380.562102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002761 eV
added-field ion interaction -17.394956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58393E+01 rms(broyden)= 0.58390E+01
rms(prec ) = 0.78166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.6842 0.6687 0.3703 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25448531
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399669.99563017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31305985
PAW double counting = 60839.74881904 -59219.11910960
entropy T*S EENTRO = -0.02193802
eigenvalues EBANDS = -2907.11015094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.28300277 eV
energy without entropy = -419.26106475 energy(sigma->0) = -419.27569010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.2753289E+02 (-0.4179893E+01)
number of electron 674.0000007 magnetization 58.3311750
augmentation part 199.8060905 magnetization 43.7704394
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.597944 electrons x Angstroem
Tr[quadrupol] -14411.292996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.197455 eV
added-field ion interaction -116.092499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43402E+01 rms(broyden)= 0.43399E+01
rms(prec ) = 0.62522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
1.8064 0.5884 0.5884 0.3493 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.36224805
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400383.88638608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.09230731
PAW double counting = 61328.65156869 -59700.75299787
entropy T*S EENTRO = -0.03272224
eigenvalues EBANDS = -2076.83159032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.75011069 eV
energy without entropy = -391.71738846 energy(sigma->0) = -391.73920328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.6893392E+01 (-0.2366643E+01)
number of electron 674.0000006 magnetization 56.6893811
augmentation part 199.4238420 magnetization 40.2817362
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.090739 electrons x Angstroem
Tr[quadrupol] -14426.042206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034806 eV
added-field ion interaction -38.977978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43868E+01 rms(broyden)= 0.43866E+01
rms(prec ) = 0.54710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.0818 0.6774 0.4347 0.4347 0.1244 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.63941881
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400623.85732548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.29911220
PAW double counting = 61823.18024868 -60196.91102262
entropy T*S EENTRO = -0.01485246
eigenvalues EBANDS = -1906.83975983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.85671893 eV
energy without entropy = -384.84186647 energy(sigma->0) = -384.85176811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10004
total energy-change (2. order) : 0.1036274E+02 (-0.7600823E+00)
number of electron 674.0000007 magnetization 55.6378024
augmentation part 200.4828467 magnetization 39.2633203
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.307674 electrons x Angstroem
Tr[quadrupol] -14417.318234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002769 eV
added-field ion interaction -14.666812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28537E+01 rms(broyden)= 0.28529E+01
rms(prec ) = 0.36050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.0596 0.5524 0.5524 0.4648 0.4648 0.1239 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.98262136
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400422.87994398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44628266
PAW double counting = 62558.90845000 -60941.46424403
entropy T*S EENTRO = 0.00902829
eigenvalues EBANDS = -2111.14363434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49397828 eV
energy without entropy = -374.50300657 energy(sigma->0) = -374.49698771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.6002245E-01 (-0.3552490E+00)
number of electron 674.0000007 magnetization 54.9553422
augmentation part 200.8542978 magnetization 39.0055094
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.108071 electrons x Angstroem
Tr[quadrupol] -14410.836264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 4.829305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22526E+01 rms(broyden)= 0.22526E+01
rms(prec ) = 0.28452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6076
2.0710 0.5587 0.5587 0.5275 0.1240 0.3893 0.3893 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48116617
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400269.54398913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56365890
PAW double counting = 62471.02653608 -60853.49186451
entropy T*S EENTRO = -0.00316055
eigenvalues EBANDS = -2282.11376454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.43395583 eV
energy without entropy = -374.43079527 energy(sigma->0) = -374.43290231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.7235410E+00 (-0.1424581E+00)
number of electron 674.0000007 magnetization 53.4081033
augmentation part 200.9158614 magnetization 37.6395854
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.217641 electrons x Angstroem
Tr[quadrupol] -14406.511157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction 7.777476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14483E+01 rms(broyden)= 0.14482E+01
rms(prec ) = 0.16707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.1108 0.7949 0.7949 0.5295 0.4556 0.4556 0.1240 0.2605 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.42829216
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400187.79843484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81128289
PAW double counting = 62475.53968888 -60858.13490202
entropy T*S EENTRO = -0.01683172
eigenvalues EBANDS = -2364.18697199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.71041487 eV
energy without entropy = -373.69358315 energy(sigma->0) = -373.70480430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.4510115E+01 (-0.1400865E+00)
number of electron 674.0000007 magnetization 51.3409857
augmentation part 201.1121934 magnetization 35.5811822
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.456521 electrons x Angstroem
Tr[quadrupol] -14399.334519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006097 eV
added-field ion interaction 14.951860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12863E+01 rms(broyden)= 0.12862E+01
rms(prec ) = 0.14388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.0815 0.9751 0.9751 0.5450 0.5450 0.3668 0.3668 0.1240 0.2420 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.59796558
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400049.68119533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98972998
PAW double counting = 62557.23883133 -60940.64374751
entropy T*S EENTRO = -0.00972533
eigenvalues EBANDS = -2509.35985085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.22053036 eV
energy without entropy = -378.21080503 energy(sigma->0) = -378.21728858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.5376142E+01 (-0.1448490E+00)
number of electron 674.0000007 magnetization 48.2666105
augmentation part 201.0057037 magnetization 33.0502855
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.738348 electrons x Angstroem
Tr[quadrupol] -14397.190918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015949 eV
added-field ion interaction 44.008833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12405E+01 rms(broyden)= 0.12405E+01
rms(prec ) = 0.14498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
1.8603 1.2544 1.2544 0.6568 0.6568 0.4108 0.4108 0.1240 0.3173 0.2690
0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.64508614
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400004.18886544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.71834449
PAW double counting = 62538.36517725 -60920.15566970
entropy T*S EENTRO = -0.01249243
eigenvalues EBANDS = -2587.61571492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59667284 eV
energy without entropy = -383.58418041 energy(sigma->0) = -383.59250870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.6243906E+01 (-0.2530364E+00)
number of electron 674.0000007 magnetization 46.3611259
augmentation part 200.5740624 magnetization 31.8305874
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.935074 electrons x Angstroem
Tr[quadrupol] -14396.928503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025580 eV
added-field ion interaction 64.104358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95431E+00 rms(broyden)= 0.95428E+00
rms(prec ) = 0.10115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
1.8428 1.8428 0.9305 0.6645 0.6645 0.6398 0.3686 0.3686 0.1240 0.2656
0.2280 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.73098053
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400005.90910846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.86267911
PAW double counting = 62452.82595971 -60831.44423247
entropy T*S EENTRO = -0.00599480
eigenvalues EBANDS = -2611.54832429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.84057891 eV
energy without entropy = -389.83458411 energy(sigma->0) = -389.83858064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) :-0.2311153E+01 (-0.6182677E-01)
number of electron 674.0000007 magnetization 44.6654787
augmentation part 200.5030127 magnetization 30.5168297
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.062739 electrons x Angstroem
Tr[quadrupol] -14396.435239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033042 eV
added-field ion interaction 79.198171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65742E+00 rms(broyden)= 0.65740E+00
rms(prec ) = 0.67440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
1.9303 1.9303 0.6573 0.6573 0.8134 0.8134 0.4126 0.4126 0.3865 0.1240
0.2495 0.2495 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.81733120
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399992.16357904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.20187566
PAW double counting = 62451.34708116 -60829.45124412
entropy T*S EENTRO = -0.01090551
eigenvalues EBANDS = -2641.53975313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.15173201 eV
energy without entropy = -392.14082650 energy(sigma->0) = -392.14809684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.2230907E+01 (-0.3624131E-01)
number of electron 674.0000007 magnetization 42.2512290
augmentation part 200.5330890 magnetization 28.6302191
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.134337 electrons x Angstroem
Tr[quadrupol] -14395.088810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037644 eV
added-field ion interaction 81.149368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65382E+00 rms(broyden)= 0.65381E+00
rms(prec ) = 0.70192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.1132 2.1132 0.8414 0.8414 0.6878 0.6878 0.6649 0.4037 0.4037 0.1240
0.3142 0.2603 0.2359 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.76392627
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399967.91836841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.46729905
PAW double counting = 62464.56801907 -60843.11650259
entropy T*S EENTRO = -0.01379764
eigenvalues EBANDS = -2667.78067644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.38263893 eV
energy without entropy = -394.36884129 energy(sigma->0) = -394.37803972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.2686713E+01 (-0.6081711E-01)
number of electron 674.0000007 magnetization 39.0572566
augmentation part 200.5146340 magnetization 26.3015217
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.155589 electrons x Angstroem
Tr[quadrupol] -14394.324828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039067 eV
added-field ion interaction 79.221871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67303E+00 rms(broyden)= 0.67302E+00
rms(prec ) = 0.74783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.2995 2.2995 1.0497 1.0497 0.6549 0.6549 0.6977 0.3908 0.3908 0.3794
0.1240 0.2858 0.2541 0.2278 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.83500573
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399957.63037851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.49077517
PAW double counting = 62429.54526449 -60808.10926855
entropy T*S EENTRO = -0.01513011
eigenvalues EBANDS = -2676.83308179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.06935181 eV
energy without entropy = -397.05422170 energy(sigma->0) = -397.06430844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12007
total energy-change (2. order) :-0.3149574E+01 (-0.9244638E-01)
number of electron 674.0000007 magnetization 34.4659697
augmentation part 200.4321137 magnetization 22.9111903
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.144848 electrons x Angstroem
Tr[quadrupol] -14394.052383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038345 eV
added-field ion interaction 68.238088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62684E+00 rms(broyden)= 0.62683E+00
rms(prec ) = 0.68653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
2.5680 2.5680 1.2115 1.2115 0.6468 0.6468 0.6197 0.6197 0.3918 0.3918
0.1240 0.3388 0.2553 0.2370 0.1887 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.85194555
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399962.69112028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.23154194
PAW double counting = 62360.54632048 -60738.69740758
entropy T*S EENTRO = -0.01582130
eigenvalues EBANDS = -2662.09184669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.21892611 eV
energy without entropy = -400.20310481 energy(sigma->0) = -400.21365234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12593
total energy-change (2. order) :-0.3897205E+01 (-0.1514737E+00)
number of electron 674.0000007 magnetization 28.6742270
augmentation part 200.2948889 magnetization 18.6989313
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.031215 electrons x Angstroem
Tr[quadrupol] -14394.116581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031110 eV
added-field ion interaction 49.157948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52510E+00 rms(broyden)= 0.52509E+00
rms(prec ) = 0.57699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
4.1622 2.3328 1.3186 1.3186 0.6541 0.6541 0.7016 0.7016 0.4609 0.3961
0.3961 0.1240 0.3042 0.2575 0.2382 0.1886 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.77903941
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399978.48325783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.44803273
PAW double counting = 62254.72398483 -60632.14828290
entropy T*S EENTRO = -0.01577558
eigenvalues EBANDS = -2629.06733339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.11613096 eV
energy without entropy = -404.10035538 energy(sigma->0) = -404.11087243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13027
total energy-change (2. order) :-0.4311772E+01 (-0.1887804E+00)
number of electron 674.0000007 magnetization 24.9511996
augmentation part 200.1024168 magnetization 17.1951463
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.834568 electrons x Angstroem
Tr[quadrupol] -14395.387170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020377 eV
added-field ion interaction 39.783783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61847E+00 rms(broyden)= 0.61846E+00
rms(prec ) = 0.72609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
4.9241 2.3948 1.3751 1.3751 0.6626 0.6626 0.6967 0.6967 0.5418 0.3953
0.3953 0.1240 0.2972 0.2884 0.2486 0.2354 0.1886 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.41560897
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400004.91633506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33970500
PAW double counting = 62140.79751096 -60517.61391260
entropy T*S EENTRO = -0.02448558
eigenvalues EBANDS = -2595.07345624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.42790278 eV
energy without entropy = -408.40341720 energy(sigma->0) = -408.41974092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.1869605E+01 (-0.7525992E-01)
number of electron 674.0000007 magnetization 24.0951155
augmentation part 199.9808588 magnetization 18.0806907
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.711885 electrons x Angstroem
Tr[quadrupol] -14398.431260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014826 eV
added-field ion interaction 59.423584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59300E+00 rms(broyden)= 0.59299E+00
rms(prec ) = 0.67821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
4.8831 2.3717 1.3626 1.3626 0.6608 0.6608 0.7044 0.7044 0.5451 0.3949
0.3949 0.1240 0.3073 0.2814 0.2507 0.2359 0.1886 0.1953 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.06095998
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400038.71486018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95238654
PAW double counting = 62058.73527797 -60435.18735287
entropy T*S EENTRO = -0.02416928
eigenvalues EBANDS = -2581.76721210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29750817 eV
energy without entropy = -410.27333889 energy(sigma->0) = -410.28945175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.4725710E+00 (-0.5971152E-02)
number of electron 674.0000007 magnetization 24.9116660
augmentation part 199.9575366 magnetization 19.3112091
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.691300 electrons x Angstroem
Tr[quadrupol] -14399.631517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013981 eV
added-field ion interaction 70.080762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55344E+00 rms(broyden)= 0.55344E+00
rms(prec ) = 0.61946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
4.8939 2.3363 1.3369 1.3369 0.7623 0.6607 0.6607 0.7233 0.7233 0.5863
0.3942 0.3942 0.1240 0.3084 0.3084 0.2536 0.2366 0.1885 0.1941 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.71898292
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400049.19067044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53626861
PAW double counting = 62037.65882972 -60414.03731314
entropy T*S EENTRO = -0.02500517
eigenvalues EBANDS = -2582.07863344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77007918 eV
energy without entropy = -410.74507401 energy(sigma->0) = -410.76174412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.2482076E+00 (-0.2419947E-02)
number of electron 674.0000007 magnetization 27.0695130
augmentation part 199.9721748 magnetization 21.0210073
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.770583 electrons x Angstroem
Tr[quadrupol] -14399.518645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017372 eV
added-field ion interaction 85.015608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53113E+00 rms(broyden)= 0.53113E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
4.8745 2.3139 1.8678 1.3135 1.3135 0.6615 0.6615 0.7558 0.7558 0.6104
0.3954 0.3954 0.1240 0.3309 0.3309 0.2523 0.2523 0.2397 0.2016 0.1887
0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.65043892
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400040.32800173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71403971
PAW double counting = 62055.04765008 -60431.45018282
entropy T*S EENTRO = -0.02684570
eigenvalues EBANDS = -2605.77643175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52187153 eV
energy without entropy = -410.49502583 energy(sigma->0) = -410.51292296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) : 0.7248144E+00 (-0.1178856E-01)
number of electron 674.0000007 magnetization 30.5433338
augmentation part 200.0018765 magnetization 23.2535998
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.909277 electrons x Angstroem
Tr[quadrupol] -14398.864347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024188 eV
added-field ion interaction 105.743106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48196E+00 rms(broyden)= 0.48196E+00
rms(prec ) = 0.52161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
5.0915 4.0680 2.2856 1.3246 1.3246 0.8624 0.8624 0.6595 0.6595 0.6171
0.6171 0.3942 0.3942 0.3797 0.1240 0.3088 0.2603 0.2500 0.2376 0.1886
0.1965 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1459.37112041
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400019.24808380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36477526
PAW double counting = 62088.03877487 -60464.41235746
entropy T*S EENTRO = -0.02495002
eigenvalues EBANDS = -2647.53379820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79705717 eV
energy without entropy = -409.77210715 energy(sigma->0) = -409.78874050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12315
total energy-change (2. order) :-0.6073979E-01 (-0.1213028E-01)
number of electron 674.0000007 magnetization 34.1944392
augmentation part 200.0233510 magnetization 25.2451226
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.930837 electrons x Angstroem
Tr[quadrupol] -14395.441884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025349 eV
added-field ion interaction 74.923034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64726E+00 rms(broyden)= 0.64725E+00
rms(prec ) = 0.77268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
5.9171 5.1443 2.3438 1.3500 1.3500 0.9003 0.9003 0.6561 0.6561 0.6259
0.6259 0.3939 0.3939 0.4456 0.1240 0.3055 0.3055 0.2547 0.2385 0.2385
0.1886 0.1964 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.54988785
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399991.28666343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69126284
PAW double counting = 62121.09972462 -60497.63673137
entropy T*S EENTRO = -0.01482994
eigenvalues EBANDS = -2644.90790929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85779696 eV
energy without entropy = -409.84296702 energy(sigma->0) = -409.85285364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) : 0.1130929E+01 (-0.8893687E-02)
number of electron 674.0000007 magnetization 27.5083621
augmentation part 200.0355325 magnetization 17.4455069
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.000794 electrons x Angstroem
Tr[quadrupol] -14393.200019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029302 eV
added-field ion interaction 62.637821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71680E+00 rms(broyden)= 0.71680E+00
rms(prec ) = 0.83221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
6.3274 2.2721 1.7108 1.7108 1.3978 1.3978 0.8976 0.8976 0.6569 0.6569
0.6357 0.6357 0.4648 0.3937 0.3937 0.1240 0.3193 0.3193 0.2562 0.2459
0.2373 0.1886 0.1964 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.26072161
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399969.89082401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.09118866
PAW double counting = 62143.99434053 -60520.56582238
entropy T*S EENTRO = -0.00793879
eigenvalues EBANDS = -2654.25599552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72686813 eV
energy without entropy = -408.71892934 energy(sigma->0) = -408.72422186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13696
total energy-change (2. order) :-0.1707022E+01 (-0.4108317E-01)
number of electron 674.0000007 magnetization 19.5828801
augmentation part 199.9908788 magnetization 11.9233266
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.766743 electrons x Angstroem
Tr[quadrupol] -14397.423093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017199 eV
added-field ion interaction 70.865802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72981E+00 rms(broyden)= 0.72980E+00
rms(prec ) = 0.87198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
8.9939 2.2900 2.1189 2.1189 1.4781 1.4781 0.9441 0.9441 0.6554 0.6554
0.6846 0.5541 0.5541 0.3927 0.3927 0.1240 0.3245 0.3245 0.2573 0.2440
0.2401 0.2288 0.1886 0.1964 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.50080487
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400021.12247734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31823516
PAW double counting = 62081.11136992 -60457.69882272
entropy T*S EENTRO = -0.02427201
eigenvalues EBANDS = -2611.16618996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43389034 eV
energy without entropy = -410.40961832 energy(sigma->0) = -410.42579966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15075
total energy-change (2. order) :-0.1677880E+01 (-0.8757029E-01)
number of electron 674.0000007 magnetization 9.9137170
augmentation part 199.9020069 magnetization 5.7834485
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.382597 electrons x Angstroem
Tr[quadrupol] -14401.923516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004282 eV
added-field ion interaction 38.785927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71139E+00 rms(broyden)= 0.71137E+00
rms(prec ) = 0.80455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
12.0616 2.4869 2.4869 2.3107 1.4941 1.4941 0.9733 0.9733 0.6551 0.6551
0.6113 0.6113 0.5769 0.3929 0.3929 0.1240 0.3557 0.3557 0.3110 0.2568
0.2471 0.2374 0.1966 0.1724 0.1884 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.43384700
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400100.35563188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73448363
PAW double counting = 61984.92731958 -60361.51028753
entropy T*S EENTRO = -0.01541602
eigenvalues EBANDS = -2499.97354671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11177017 eV
energy without entropy = -412.09635415 energy(sigma->0) = -412.10663150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14978
total energy-change (2. order) :-0.2035235E+01 (-0.6288048E-01)
number of electron 674.0000007 magnetization 3.5909764
augmentation part 199.8343853 magnetization 2.0789052
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.199529 electrons x Angstroem
Tr[quadrupol] -14407.230320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction -11.892806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46440E+00 rms(broyden)= 0.46437E+00
rms(prec ) = 0.50498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
14.0204 2.5365 2.5365 2.2616 1.4949 1.4949 0.9606 0.9606 0.6551 0.6551
0.6607 0.6607 0.5352 0.3939 0.3939 0.3708 0.3708 0.1240 0.3111 0.2698
0.2544 0.2423 0.2377 0.1965 0.1887 0.1721 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.75823146
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400194.74505905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82728884
PAW double counting = 61884.57209267 -60260.96111648
entropy T*S EENTRO = 0.01633161
eigenvalues EBANDS = -2355.26223560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14700478 eV
energy without entropy = -414.16333638 energy(sigma->0) = -414.15244865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13082
total energy-change (2. order) :-0.1176024E+01 (-0.1960844E-01)
number of electron 674.0000007 magnetization 3.7617804
augmentation part 199.8455723 magnetization 3.2222026
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.420088 electrons x Angstroem
Tr[quadrupol] -14410.883342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005163 eV
added-field ion interaction -32.559483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35718E+00 rms(broyden)= 0.35717E+00
rms(prec ) = 0.36982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
14.1814 2.4948 2.4948 2.2180 1.5237 1.5237 0.9465 0.9465 0.6549 0.6549
0.6597 0.6597 0.5667 0.3933 0.3933 0.3679 0.3679 0.1240 0.3587 0.3239
0.3140 0.2564 0.2468 0.2375 0.1966 0.1886 0.1723 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.08755682
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400248.44908734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67811397
PAW double counting = 61863.32746300 -60239.95930670
entropy T*S EENTRO = 0.00729321
eigenvalues EBANDS = -2280.66252391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32302919 eV
energy without entropy = -415.33032240 energy(sigma->0) = -415.32546026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.1860629E+00 (-0.1198468E-02)
number of electron 674.0000007 magnetization 4.6762529
augmentation part 199.8568641 magnetization 4.1461339
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.393254 electrons x Angstroem
Tr[quadrupol] -14410.773192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004524 eV
added-field ion interaction -33.999685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32934E+00 rms(broyden)= 0.32934E+00
rms(prec ) = 0.34717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
14.8380 2.5522 2.5522 2.1145 1.6277 1.6277 0.9580 0.9580 0.7382 0.7382
0.6536 0.6536 0.6130 0.6130 0.5890 0.3933 0.3933 0.3987 0.1240 0.3414
0.3111 0.2640 0.2527 0.2469 0.2372 0.1965 0.1886 0.1723 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.64799301
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400246.85715595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46836853
PAW double counting = 61885.07420137 -60261.95050398
entropy T*S EENTRO = 0.00573367
eigenvalues EBANDS = -2280.54519051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50909210 eV
energy without entropy = -415.51482577 energy(sigma->0) = -415.51100332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.3518686E+00 (-0.2961921E-02)
number of electron 674.0000007 magnetization 4.3044563
augmentation part 199.8898937 magnetization 3.6576847
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.385955 electrons x Angstroem
Tr[quadrupol] -14410.536777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004358 eV
added-field ion interaction -34.520157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30933E+00 rms(broyden)= 0.30933E+00
rms(prec ) = 0.33189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
16.6596 2.6167 2.6167 1.8817 1.8817 1.7922 1.0892 1.0892 0.8475 0.8475
0.6550 0.6550 0.5886 0.5886 0.5247 0.5247 0.3933 0.3933 0.1240 0.3515
0.3021 0.3021 0.2555 0.2471 0.2373 0.1886 0.1965 0.1965 0.1723 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.12768780
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400237.80206311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03478777
PAW double counting = 61925.21118243 -60302.59502346
entropy T*S EENTRO = 0.00806139
eigenvalues EBANDS = -2288.49305526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86096068 eV
energy without entropy = -415.86902207 energy(sigma->0) = -415.86364781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12170
total energy-change (2. order) :-0.4385614E+00 (-0.5514481E-02)
number of electron 674.0000007 magnetization 2.9823835
augmentation part 199.9584641 magnetization 2.3736120
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.457397 electrons x Angstroem
Tr[quadrupol] -14411.100465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006121 eV
added-field ion interaction -40.909991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24552E+00 rms(broyden)= 0.24552E+00
rms(prec ) = 0.26648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
18.1101 2.5370 2.5370 2.1098 2.1098 1.5414 1.1921 1.1921 0.8536 0.8536
0.6549 0.6549 0.6137 0.6137 0.5293 0.5293 0.3929 0.3929 0.1240 0.3579
0.3579 0.3122 0.2722 0.2560 0.2460 0.2375 0.1966 0.1886 0.1813 0.1723
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.73609052
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400233.85997312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41500182
PAW double counting = 61964.80155636 -60342.92570144
entropy T*S EENTRO = 0.00470440
eigenvalues EBANDS = -2285.11866244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29952212 eV
energy without entropy = -416.30422653 energy(sigma->0) = -416.30109026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.2469505E+00 (-0.2508908E-02)
number of electron 674.0000007 magnetization 2.3573753
augmentation part 200.0005927 magnetization 2.0135123
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.519916 electrons x Angstroem
Tr[quadrupol] -14411.826162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007908 eV
added-field ion interaction -46.501769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18591E+00 rms(broyden)= 0.18590E+00
rms(prec ) = 0.20936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
19.7545 2.4373 2.4373 2.2293 2.2293 1.4866 1.3413 1.3413 0.9013 0.9013
0.6555 0.6555 0.6624 0.6624 0.5763 0.5204 0.5204 0.3927 0.3927 0.3659
0.1240 0.3088 0.3088 0.2373 0.2571 0.2531 0.2456 0.1965 0.1886 0.1814
0.1723 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.14252539
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400234.19350300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01866006
PAW double counting = 61975.65737315 -60354.16910707
entropy T*S EENTRO = 0.00469724
eigenvalues EBANDS = -2278.65458018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54647265 eV
energy without entropy = -416.55116989 energy(sigma->0) = -416.54803840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.1901409E+00 (-0.1456613E-02)
number of electron 674.0000007 magnetization 2.0554695
augmentation part 200.0436060 magnetization 1.8348511
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.513080 electrons x Angstroem
Tr[quadrupol] -14411.895178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007702 eV
added-field ion interaction -44.359498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17343E+00 rms(broyden)= 0.17343E+00
rms(prec ) = 0.20677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
20.8697 2.3600 2.3600 2.3228 2.3228 1.5611 1.4323 1.4323 0.9346 0.9346
0.6562 0.6562 0.6752 0.6752 0.5861 0.5861 0.5992 0.3932 0.3932 0.4072
0.1240 0.3417 0.3074 0.3074 0.2564 0.2483 0.2378 0.2419 0.1965 0.1886
0.1815 0.1723 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.28500254
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400220.52351271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68970066
PAW double counting = 61981.58180038 -60360.31430738
entropy T*S EENTRO = 0.00374219
eigenvalues EBANDS = -2294.10650105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73661360 eV
energy without entropy = -416.74035579 energy(sigma->0) = -416.73786100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.9254166E-01 (-0.1451653E-02)
number of electron 674.0000007 magnetization 1.9645105
augmentation part 200.0877136 magnetization 1.8036065
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.467183 electrons x Angstroem
Tr[quadrupol] -14411.408606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006385 eV
added-field ion interaction -38.997466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16109E+00 rms(broyden)= 0.16109E+00
rms(prec ) = 0.19784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
21.1230 2.3242 2.3242 2.4011 2.4011 1.7269 1.4225 1.4225 0.9857 0.9857
0.6561 0.6561 0.7346 0.7346 0.6008 0.6008 0.5621 0.4824 0.3931 0.3931
0.1240 0.3490 0.3193 0.3193 0.2780 0.2563 0.2460 0.2377 0.2409 0.1965
0.1886 0.1816 0.1723 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.64835136
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400196.57677986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45086698
PAW double counting = 61985.48410120 -60364.35479777
entropy T*S EENTRO = 0.00286363
eigenvalues EBANDS = -2323.13122257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82915525 eV
energy without entropy = -416.83201888 energy(sigma->0) = -416.83010980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.3641190E-01 (-0.7303896E-03)
number of electron 674.0000007 magnetization 1.9750072
augmentation part 200.1046310 magnetization 1.8185796
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.418741 electrons x Angstroem
Tr[quadrupol] -14410.810126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005130 eV
added-field ion interaction -33.704472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14522E+00 rms(broyden)= 0.14522E+00
rms(prec ) = 0.17744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
21.2337 2.5160 2.5160 2.3051 2.3051 1.9199 1.3607 1.3607 1.0657 1.0657
0.7928 0.7928 0.6555 0.6555 0.5953 0.5953 0.5389 0.5389 0.3929 0.3929
0.1240 0.3626 0.3567 0.3097 0.2963 0.2567 0.2374 0.2460 0.2460 0.1886
0.1966 0.2016 0.1816 0.1723 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.94260072
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400176.71784219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33698365
PAW double counting = 61985.88618477 -60364.75032297
entropy T*S EENTRO = 0.00264233
eigenvalues EBANDS = -2348.21327523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86556715 eV
energy without entropy = -416.86820949 energy(sigma->0) = -416.86644793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.8390876E-01 (-0.7648451E-03)
number of electron 674.0000007 magnetization 2.1217852
augmentation part 200.1218242 magnetization 1.9410095
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.351899 electrons x Angstroem
Tr[quadrupol] -14410.232656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003623 eV
added-field ion interaction -19.924847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11649E+00 rms(broyden)= 0.11649E+00
rms(prec ) = 0.13945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
21.3562 2.6375 2.6375 2.2930 2.2930 2.2915 1.2337 1.2337 1.2202 1.2202
0.8339 0.8339 0.6553 0.6553 0.5785 0.5785 0.5523 0.5523 0.5103 0.3929
0.3929 0.1240 0.3624 0.3210 0.3136 0.2969 0.2561 0.2472 0.2379 0.2412
0.1965 0.1886 0.1816 0.1723 0.1693 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.72373287
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400151.66387924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16723349
PAW double counting = 61987.63932642 -60366.48729177
entropy T*S EENTRO = 0.00268412
eigenvalues EBANDS = -2386.97874357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94947591 eV
energy without entropy = -416.95216003 energy(sigma->0) = -416.95037062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.1434665E+00 (-0.1030721E-02)
number of electron 674.0000007 magnetization 2.1179575
augmentation part 200.1444125 magnetization 1.8735505
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.239029 electrons x Angstroem
Tr[quadrupol] -14408.890563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -11.394513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92422E-01 rms(broyden)= 0.92420E-01
rms(prec ) = 0.10637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
21.6314 2.7340 2.7340 2.6330 2.2922 2.2922 1.2903 1.2903 1.2263 1.2263
0.8447 0.8447 0.6555 0.6555 0.6191 0.6191 0.5839 0.5839 0.5781 0.3930
0.3930 0.3976 0.1240 0.3494 0.3090 0.3090 0.2773 0.2564 0.2464 0.2377
0.2416 0.1965 0.1886 0.1816 0.1723 0.1692 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.25601832
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400117.14377265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91865275
PAW double counting = 61991.88837493 -60370.72973650
entropy T*S EENTRO = 0.00234726
eigenvalues EBANDS = -2429.93228829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09294242 eV
energy without entropy = -417.09528968 energy(sigma->0) = -417.09372484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11359
total energy-change (2. order) :-0.1322321E+00 (-0.7448288E-03)
number of electron 674.0000007 magnetization 2.0528136
augmentation part 200.1668492 magnetization 1.7677753
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.143165 electrons x Angstroem
Tr[quadrupol] -14407.400370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction -6.824653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70881E-01 rms(broyden)= 0.70878E-01
rms(prec ) = 0.73198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
21.6676 2.8646 2.8646 2.5871 2.2880 2.2880 1.4429 1.4429 1.1536 1.1536
0.8429 0.8429 0.6556 0.6556 0.6588 0.6588 0.6128 0.6128 0.5263 0.5263
0.3930 0.3930 0.3709 0.1240 0.3347 0.3114 0.3040 0.2749 0.2560 0.2469
0.2379 0.2402 0.1965 0.1886 0.1816 0.1723 0.1691 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82694937
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400083.19602007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68428269
PAW double counting = 61997.15393539 -60376.02162511
entropy T*S EENTRO = 0.00250328
eigenvalues EBANDS = -2468.32266185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22517454 eV
energy without entropy = -417.22767782 energy(sigma->0) = -417.22600897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.7685362E-01 (-0.2587424E-03)
number of electron 674.0000007 magnetization 1.8444928
augmentation part 200.1763140 magnetization 1.5463560
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.092134 electrons x Angstroem
Tr[quadrupol] -14406.563537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -4.392027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63991E-01 rms(broyden)= 0.63990E-01
rms(prec ) = 0.65628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
21.6730 3.2257 3.2257 2.2943 2.2943 2.1913 1.6859 1.6859 1.1883 1.1883
0.8098 0.8098 0.8494 0.8494 0.6555 0.6555 0.5854 0.5854 0.5951 0.5951
0.3930 0.3930 0.4086 0.1240 0.3415 0.3297 0.3089 0.3028 0.2645 0.2559
0.2469 0.2379 0.2406 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25992702
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400065.29900459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56014155
PAW double counting = 62002.29268475 -60381.18991357
entropy T*S EENTRO = 0.00234641
eigenvalues EBANDS = -2488.57567149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30202816 eV
energy without entropy = -417.30437457 energy(sigma->0) = -417.30281029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.8313326E-02 (-0.7176701E-03)
number of electron 674.0000007 magnetization 1.1689823
augmentation part 200.1947128 magnetization 0.8704030
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.020629 electrons x Angstroem
Tr[quadrupol] -14404.877685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.552542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56581E-01 rms(broyden)= 0.56579E-01
rms(prec ) = 0.57870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
22.0500 3.8418 3.3933 2.3207 2.3207 2.2795 2.2795 1.4855 1.2604 1.2604
0.9276 0.9276 0.8182 0.8182 0.6555 0.6555 0.6241 0.6241 0.5806 0.5806
0.5353 0.3930 0.3930 0.3775 0.1240 0.3474 0.3098 0.3098 0.2879 0.2562
0.2526 0.2464 0.2379 0.2406 0.1965 0.1886 0.1816 0.1723 0.1691 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20473229
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -400029.04888045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45825630
PAW double counting = 62017.16670677 -60396.16775432
entropy T*S EENTRO = 0.00229623
eigenvalues EBANDS = -2529.57316006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31034148 eV
energy without entropy = -417.31263771 energy(sigma->0) = -417.31110689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.2194075E-01 (-0.7425357E-03)
number of electron 674.0000007 magnetization 0.5245233
augmentation part 200.2123813 magnetization 0.3215570
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.094102 electrons x Angstroem
Tr[quadrupol] -14403.288282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 2.239698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47705E-01 rms(broyden)= 0.47702E-01
rms(prec ) = 0.52522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
22.4972 5.4693 2.5801 2.5801 2.5390 2.3267 2.3267 1.5231 1.2971 1.2971
0.9987 0.9987 0.8257 0.8257 0.6555 0.6555 0.7187 0.6138 0.6138 0.5841
0.5841 0.3930 0.3930 0.4037 0.1240 0.3679 0.3392 0.3082 0.3082 0.2776
0.2562 0.2467 0.2447 0.2381 0.2397 0.1965 0.1886 0.1816 0.1723 0.1691
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89164162
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399994.94016009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35052504
PAW double counting = 62027.07352694 -60406.16860274
entropy T*S EENTRO = 0.00146141
eigenvalues EBANDS = -2565.18813617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33228224 eV
energy without entropy = -417.33374365 energy(sigma->0) = -417.33276937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.9584410E-01 (-0.6031062E-03)
number of electron 674.0000007 magnetization 0.4656586
augmentation part 200.2173038 magnetization 0.3922716
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.117944 electrons x Angstroem
Tr[quadrupol] -14402.591746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 2.807169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30759E-01 rms(broyden)= 0.30757E-01
rms(prec ) = 0.32151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
22.5305 6.2947 2.6201 2.6201 2.3248 2.3248 2.1804 1.5107 1.3477 1.3477
1.0674 1.0674 1.0482 0.8297 0.8297 0.6555 0.6555 0.5880 0.5880 0.5928
0.5928 0.5661 0.3930 0.3930 0.3974 0.1240 0.3531 0.3275 0.3090 0.3046
0.2780 0.2563 0.2460 0.2448 0.2382 0.2396 0.1965 0.1886 0.1816 0.1723
0.1691 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45896400
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399979.16489711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22709999
PAW double counting = 62025.27919124 -60404.36639906
entropy T*S EENTRO = 0.00141044
eigenvalues EBANDS = -2581.51095759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42812634 eV
energy without entropy = -417.42953677 energy(sigma->0) = -417.42859648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.8489630E-01 (-0.4359989E-03)
number of electron 674.0000007 magnetization 0.2954154
augmentation part 200.2157927 magnetization 0.2430717
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.136553 electrons x Angstroem
Tr[quadrupol] -14402.443412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 9.361439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27143E-01 rms(broyden)= 0.27142E-01
rms(prec ) = 0.31746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
22.7027 7.2386 2.3258 2.3258 2.5237 2.5237 2.1852 1.8060 1.8060 1.2735
1.2735 1.0154 1.0154 0.8257 0.8257 0.6555 0.6555 0.5868 0.5868 0.6235
0.6123 0.6123 0.3930 0.3930 0.4253 0.1240 0.3743 0.3448 0.3194 0.3063
0.3063 0.2750 0.2563 0.2463 0.2440 0.2384 0.2390 0.1965 0.1886 0.1816
0.1723 0.1691 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.01309537
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399972.98673684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15099780
PAW double counting = 62027.26193598 -60406.34026382
entropy T*S EENTRO = 0.00137918
eigenvalues EBANDS = -2594.26089208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51302263 eV
energy without entropy = -417.51440182 energy(sigma->0) = -417.51348236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.6718429E-01 (-0.4547908E-03)
number of electron 674.0000007 magnetization 0.0755384
augmentation part 200.2118217 magnetization 0.0547965
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.147806 electrons x Angstroem
Tr[quadrupol] -14401.952925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000639 eV
added-field ion interaction 7.486881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21726E-01 rms(broyden)= 0.21725E-01
rms(prec ) = 0.25217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
22.9817 7.9949 2.7773 2.7773 2.3251 2.3251 2.2041 1.9239 1.9239 1.2671
1.2671 1.0488 1.0488 0.8282 0.8282 0.6555 0.6555 0.6971 0.6971 0.5843
0.5843 0.6060 0.6060 0.3930 0.3930 0.3963 0.1240 0.3713 0.3390 0.3092
0.3092 0.3009 0.2734 0.2562 0.2466 0.2431 0.2382 0.2393 0.1965 0.1886
0.1816 0.1723 0.1691 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13844423
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399966.45305009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09234981
PAW double counting = 62029.79376243 -60408.86473189
entropy T*S EENTRO = 0.00129639
eigenvalues EBANDS = -2598.93573957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58020693 eV
energy without entropy = -417.58150331 energy(sigma->0) = -417.58063906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.4128082E-01 (-0.2217095E-03)
number of electron 674.0000007 magnetization 0.0311168
augmentation part 200.2085862 magnetization 0.0502026
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.133532 electrons x Angstroem
Tr[quadrupol] -14401.741255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction 5.568636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17985E-01 rms(broyden)= 0.17984E-01
rms(prec ) = 0.19356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
23.1311 7.8138 2.8541 2.2095 2.2095 1.9531 1.9531 1.9420 1.1885 1.1885
0.8471 0.8471 0.8424 0.8424 0.5911 0.5911 0.6396 0.6396 0.5227 0.5227
0.4368 0.1394 0.3814 0.3724 0.3552 0.1649 0.1691 0.1721 0.1815 0.1926
0.1981 0.2979 0.2979 0.2997 0.2997 0.2722 0.2468 0.2433 0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22031631
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399964.75756272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05565606
PAW double counting = 62028.98142504 -60408.05040939
entropy T*S EENTRO = 0.00122382
eigenvalues EBANDS = -2598.71959863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62148775 eV
energy without entropy = -417.62271157 energy(sigma->0) = -417.62189569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.1035244E-01 (-0.9066054E-04)
number of electron 674.0000007 magnetization 0.0968166
augmentation part 200.1998339 magnetization 0.1257725
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.112246 electrons x Angstroem
Tr[quadrupol] -14401.845327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction 4.346051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11315E-01 rms(broyden)= 0.11314E-01
rms(prec ) = 0.12894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
23.0069 8.7820 2.8214 2.2164 2.2164 2.1310 2.1310 1.5425 1.1940 1.1940
1.2174 0.8573 0.8573 0.8266 0.5903 0.5903 0.6614 0.5942 0.5942 0.5350
0.5350 0.4194 0.3828 0.3769 0.1419 0.1649 0.1692 0.1720 0.1815 0.1926
0.1981 0.3271 0.2996 0.2996 0.2987 0.2854 0.2724 0.2470 0.2429 0.2391
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99788462
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399969.46870384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06727986
PAW double counting = 62022.04198883 -60401.03722711
entropy T*S EENTRO = 0.00133978
eigenvalues EBANDS = -2592.88186410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63184019 eV
energy without entropy = -417.63317997 energy(sigma->0) = -417.63228678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.3899564E-01 (-0.8028221E-04)
number of electron 674.0000007 magnetization 0.0452490
augmentation part 200.1965412 magnetization 0.0534598
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.110133 electrons x Angstroem
Tr[quadrupol] -14401.692810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction 4.264226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12157E-01 rms(broyden)= 0.12156E-01
rms(prec ) = 0.15062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
23.1060 9.3384 2.8291 2.2136 2.2136 2.3145 2.3145 1.5964 1.5964 1.2011
1.2011 0.8407 0.8407 0.7844 0.7844 0.5910 0.5910 0.5832 0.5832 0.5958
0.5158 0.5158 0.1429 0.3815 0.3815 0.3620 0.1649 0.1692 0.1720 0.1815
0.1928 0.1981 0.3032 0.3032 0.3004 0.3004 0.2770 0.2669 0.2469 0.2429
0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.91607356
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399967.44125053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03089564
PAW double counting = 62022.75782247 -60401.74812282
entropy T*S EENTRO = 0.00141403
eigenvalues EBANDS = -2594.83512994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67083583 eV
energy without entropy = -417.67224986 energy(sigma->0) = -417.67130717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.4524933E-01 (-0.6724687E-04)
number of electron 674.0000007 magnetization -0.0733760
augmentation part 200.1942986 magnetization -0.0638994
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.097712 electrons x Angstroem
Tr[quadrupol] -14401.681887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction 3.783309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11369E-01 rms(broyden)= 0.11369E-01
rms(prec ) = 0.15422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
23.2671 9.7115 2.8666 2.2058 2.2058 2.4680 2.4680 1.7336 1.7336 1.2021
1.2021 0.8397 0.8397 0.8239 0.8239 0.5883 0.5883 0.6257 0.6257 0.6405
0.5262 0.5262 0.4015 0.3798 0.3798 0.1427 0.3409 0.1649 0.1692 0.1719
0.1814 0.1927 0.1980 0.3040 0.3040 0.3011 0.2921 0.2740 0.2605 0.2469
0.2428 0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43523237
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399968.04312592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98994926
PAW double counting = 62021.29559767 -60400.28041976
entropy T*S EENTRO = 0.00136983
eigenvalues EBANDS = -2593.76215039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71608516 eV
energy without entropy = -417.71745499 energy(sigma->0) = -417.71654177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.3326680E-01 (-0.3203045E-04)
number of electron 674.0000007 magnetization -0.0559057
augmentation part 200.1949058 magnetization -0.0286020
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.085092 electrons x Angstroem
Tr[quadrupol] -14401.756086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction 3.548570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10436E-01 rms(broyden)= 0.10435E-01
rms(prec ) = 0.13988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
23.1616 10.3455 2.2215 2.2215 2.8648 2.6349 2.6349 1.7741 1.7741 1.2498
1.2498 1.0106 1.0106 0.8386 0.8386 0.5814 0.5814 0.6508 0.6508 0.5963
0.5963 0.4992 0.4992 0.4001 0.1461 0.3835 0.3703 0.1649 0.1692 0.1716
0.1812 0.1933 0.1988 0.3262 0.3029 0.3029 0.2935 0.2858 0.2724 0.2498
0.2469 0.2380 0.2427 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20056022
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399969.59392349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95805902
PAW double counting = 62018.89473814 -60397.87914911
entropy T*S EENTRO = 0.00145341
eigenvalues EBANDS = -2591.97855192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74935196 eV
energy without entropy = -417.75080537 energy(sigma->0) = -417.74983643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2126000E-01 (-0.2075915E-04)
number of electron 674.0000007 magnetization -0.0092376
augmentation part 200.1960669 magnetization 0.0116772
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.080734 electrons x Angstroem
Tr[quadrupol] -14401.903025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 6.016541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70887E-02 rms(broyden)= 0.70885E-02
rms(prec ) = 0.90739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
20.0262 7.5246 2.2187 2.2187 2.3417 2.3417 2.2488 1.7182 1.2068 1.1041
1.1041 0.8638 0.8638 0.7931 0.6573 0.6573 0.6494 0.5439 0.5439 0.5016
0.5016 0.3973 0.3840 0.1335 0.3515 0.1651 0.1691 0.1708 0.1818 0.1969
0.2158 0.3130 0.3034 0.3034 0.2874 0.2733 0.2484 0.2466 0.2402 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.66855280
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399970.59663957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93767058
PAW double counting = 62018.50991374 -60397.50293852
entropy T*S EENTRO = 0.00147767
eigenvalues EBANDS = -2593.43611043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77061196 eV
energy without entropy = -417.77208963 energy(sigma->0) = -417.77110452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.2425610E-02 (-0.1088803E-04)
number of electron 674.0000007 magnetization 0.0071552
augmentation part 200.1966051 magnetization 0.0175847
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.073814 electrons x Angstroem
Tr[quadrupol] -14401.920313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 4.619885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51821E-02 rms(broyden)= 0.51817E-02
rms(prec ) = 0.67138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
20.0408 8.5958 2.2491 2.2491 2.4998 2.4998 2.3795 1.7712 1.1088 1.1088
1.1350 0.8674 0.8674 0.7856 0.7856 0.6673 0.5401 0.5401 0.6150 0.5683
0.4979 0.1275 0.3956 0.3956 0.3789 0.3409 0.1651 0.1689 0.1695 0.1816
0.1969 0.2122 0.3070 0.3070 0.2941 0.2796 0.2735 0.2402 0.2467 0.2452
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.27192811
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399972.19398161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93649673
PAW double counting = 62019.70764176 -60398.71603872
entropy T*S EENTRO = 0.00140582
eigenvalues EBANDS = -2590.42795142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77303757 eV
energy without entropy = -417.77444339 energy(sigma->0) = -417.77350618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) :-0.9735766E-02 (-0.1286918E-04)
number of electron 674.0000007 magnetization 0.0059484
augmentation part 200.1954762 magnetization 0.0098562
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.065657 electrons x Angstroem
Tr[quadrupol] -14401.970573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 4.109378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32779E-02 rms(broyden)= 0.32775E-02
rms(prec ) = 0.41444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
20.0833 9.3105 2.2798 2.2798 2.5198 2.5198 2.3913 1.7482 1.1310 1.1310
1.0862 1.0862 0.8719 0.8719 0.7651 0.6588 0.6588 0.6235 0.5466 0.5466
0.4695 0.4695 0.1258 0.4027 0.3826 0.3637 0.1651 0.1691 0.1695 0.1816
0.1968 0.2123 0.3185 0.3066 0.3066 0.2889 0.2732 0.2655 0.2402 0.2469
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76145455
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399973.67392932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92989609
PAW double counting = 62019.38112618 -60398.38834747
entropy T*S EENTRO = 0.00145119
eigenvalues EBANDS = -2588.44188632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78277334 eV
energy without entropy = -417.78422453 energy(sigma->0) = -417.78325707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8935
total energy-change (2. order) :-0.3540863E-02 (-0.7155884E-05)
number of electron 674.0000007 magnetization 0.0010011
augmentation part 200.1949937 magnetization 0.0018318
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.062159 electrons x Angstroem
Tr[quadrupol] -14402.036510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 4.446760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34630E-02 rms(broyden)= 0.34624E-02
rms(prec ) = 0.42567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
20.3184 10.0806 2.2497 2.2497 2.5277 2.5171 2.5171 1.7592 1.2020 1.2020
1.1263 1.1263 0.8431 0.8431 0.7313 0.7313 0.6991 0.5416 0.5416 0.5980
0.5408 0.5408 0.4708 0.0788 0.3966 0.3769 0.3443 0.1650 0.1690 0.1707
0.1817 0.1966 0.2016 0.3214 0.3042 0.3042 0.2865 0.2641 0.2728 0.2469
0.2453 0.2407 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09884946
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399974.65608621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92849376
PAW double counting = 62019.34269201 -60398.34913663
entropy T*S EENTRO = 0.00143822
eigenvalues EBANDS = -2587.80002657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78631420 eV
energy without entropy = -417.78775242 energy(sigma->0) = -417.78679361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7550
total energy-change (2. order) :-0.1025027E-02 (-0.2632985E-05)
number of electron 674.0000007 magnetization 0.0024174
augmentation part 200.1949980 magnetization 0.0030383
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.061146 electrons x Angstroem
Tr[quadrupol] -14402.064025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 4.921628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18524E-02 rms(broyden)= 0.18521E-02
rms(prec ) = 0.20749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
20.3502 10.6132 2.2006 2.2006 2.5341 2.5341 2.5666 1.7794 1.5077 1.1856
1.1856 1.0902 0.8439 0.8439 0.7686 0.7686 0.6410 0.6410 0.6384 0.5508
0.5508 0.5759 0.4722 0.4414 0.1129 0.3903 0.3822 0.1648 0.1693 0.1690
0.1817 0.1963 0.2015 0.3373 0.3202 0.3047 0.3047 0.2868 0.2635 0.2722
0.2469 0.2456 0.2400 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57372113
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399974.78575456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92806522
PAW double counting = 62019.11852646 -60398.12252403
entropy T*S EENTRO = 0.00146624
eigenvalues EBANDS = -2588.14830145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78733923 eV
energy without entropy = -417.78880547 energy(sigma->0) = -417.78782797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7225
total energy-change (2. order) :-0.6692739E-03 (-0.1922244E-05)
number of electron 674.0000007 magnetization 0.0002401
augmentation part 200.1951659 magnetization 0.0004329
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.059525 electrons x Angstroem
Tr[quadrupol] -14402.092142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 5.146334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11918E-02 rms(broyden)= 0.11915E-02
rms(prec ) = 0.13729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
13.5960 10.6534 2.9875 2.0836 2.0836 2.5269 1.8451 1.8451 1.6964 0.9673
0.9673 0.8088 0.8088 0.7618 0.5902 0.5902 0.6471 0.6471 0.5822 0.5822
0.0855 0.4275 0.3918 0.3709 0.3595 0.1648 0.1691 0.1703 0.1814 0.2038
0.3293 0.3040 0.3008 0.2836 0.2722 0.2320 0.2505 0.2473 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79843248
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399975.09103157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92790617
PAW double counting = 62019.22785014 -60398.23246033
entropy T*S EENTRO = 0.00144788
eigenvalues EBANDS = -2588.06761502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78800850 eV
energy without entropy = -417.78945638 energy(sigma->0) = -417.78849113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7028
total energy-change (2. order) :-0.6015551E-03 (-0.1657867E-05)
number of electron 674.0000007 magnetization 0.0015813
augmentation part 200.1951955 magnetization 0.0023725
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.056257 electrons x Angstroem
Tr[quadrupol] -14402.028003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 3.185294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13545E-02 rms(broyden)= 0.13541E-02
rms(prec ) = 0.17988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
13.6788 10.6773 3.5989 2.0719 2.0719 2.4336 1.9679 1.8350 1.8350 0.9929
0.9929 0.8202 0.8202 0.7811 0.5917 0.5917 0.6325 0.6325 0.6162 0.6162
0.0849 0.4632 0.3942 0.3942 0.3644 0.3435 0.1648 0.1701 0.1691 0.1813
0.2046 0.3124 0.3034 0.2898 0.2777 0.2708 0.2316 0.2512 0.2472 0.2425
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83740347
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399975.65565648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92767465
PAW double counting = 62019.22478352 -60398.23045734
entropy T*S EENTRO = 0.00144551
eigenvalues EBANDS = -2585.54126516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78861006 eV
energy without entropy = -417.79005557 energy(sigma->0) = -417.78909189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6285
total energy-change (2. order) :-0.3150363E-03 (-0.7120979E-06)
number of electron 674.0000007 magnetization -0.0004974
augmentation part 200.1953667 magnetization -0.0000131
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.054777 electrons x Angstroem
Tr[quadrupol] -14402.018254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 2.447778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59412E-03 rms(broyden)= 0.59345E-03
rms(prec ) = 0.69460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
14.0054 10.6517 4.0560 2.0867 2.0867 2.3218 2.2481 1.8338 1.8338 1.0076
1.0076 0.8056 0.8056 0.8171 0.7777 0.6633 0.6633 0.5826 0.5826 0.6112
0.5497 0.0850 0.4422 0.3913 0.3674 0.3674 0.1648 0.1699 0.1692 0.1814
0.2050 0.3300 0.3027 0.3027 0.2834 0.2722 0.2298 0.2522 0.2517 0.2472
0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09989234
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399976.15525552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92791891
PAW double counting = 62019.15696984 -60398.16313454
entropy T*S EENTRO = 0.00145113
eigenvalues EBANDS = -2584.30422901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78892509 eV
energy without entropy = -417.79037623 energy(sigma->0) = -417.78940880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4882
total energy-change (2. order) :-0.2139286E-03 (-0.3497558E-06)
number of electron 674.0000007 magnetization -0.0033088
augmentation part 200.1953653 magnetization -0.0026275
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.054260 electrons x Angstroem
Tr[quadrupol] -14402.024130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 2.262771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55681E-03 rms(broyden)= 0.55614E-03
rms(prec ) = 0.71726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
14.1245 10.6529 4.2341 2.0855 2.0855 2.3553 2.3553 1.8447 1.8447 1.1311
1.0115 1.0115 0.8008 0.8008 0.7485 0.6643 0.6643 0.5776 0.5776 0.5906
0.5906 0.0795 0.4737 0.4003 0.3919 0.3664 0.3664 0.1648 0.1692 0.1704
0.1814 0.2044 0.3268 0.3044 0.2997 0.2286 0.2833 0.2721 0.2419 0.2430
0.2508 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91488749
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399976.44676640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92815024
PAW double counting = 62019.12856826 -60398.13434051
entropy T*S EENTRO = 0.00145128
eigenvalues EBANDS = -2583.82855115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78913902 eV
energy without entropy = -417.79059030 energy(sigma->0) = -417.78962278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4268
total energy-change (2. order) :-0.1741554E-03 (-0.2626605E-06)
number of electron 674.0000007 magnetization -0.0039433
augmentation part 200.1953147 magnetization -0.0029170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.053927 electrons x Angstroem
Tr[quadrupol] -14402.031236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.248879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29154E-03 rms(broyden)= 0.29035E-03
rms(prec ) = 0.37425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
14.2093 10.6168 4.3871 2.0839 2.0839 2.5108 2.5108 1.8745 1.8745 1.4195
1.0180 1.0180 0.8063 0.8063 0.7429 0.7429 0.5863 0.5863 0.6402 0.6402
0.6202 0.5681 0.0796 0.4483 0.3905 0.3724 0.3724 0.1647 0.1692 0.1703
0.1814 0.2044 0.3435 0.3237 0.3044 0.2987 0.2833 0.2716 0.2293 0.2510
0.2420 0.2432 0.2476 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90099626
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399976.61067994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92835407
PAW double counting = 62019.09836368 -60398.10325166
entropy T*S EENTRO = 0.00145304
eigenvalues EBANDS = -2583.65201040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78931318 eV
energy without entropy = -417.79076622 energy(sigma->0) = -417.78979752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4210
total energy-change (2. order) :-0.1064757E-03 (-0.1808781E-06)
number of electron 674.0000007 magnetization -0.0008835
augmentation part 200.1952824 magnetization 0.0001245
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053473 electrons x Angstroem
Tr[quadrupol] -14402.044386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.389530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59812E-03 rms(broyden)= 0.59752E-03
rms(prec ) = 0.81502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
10.8169 8.1447 4.5438 2.3771 2.3771 1.9771 1.9694 1.2204 1.2204 1.5529
1.0763 0.9141 0.5788 0.5788 0.7209 0.7209 0.7107 0.7107 0.5967 0.5967
0.0544 0.4792 0.4216 0.3897 0.3687 0.1647 0.1690 0.1805 0.1945 0.3285
0.3115 0.3054 0.2963 0.2306 0.2722 0.2513 0.2412 0.2461 0.2461 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04164829
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399976.73865421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92852564
PAW double counting = 62019.09506855 -60398.09960588
entropy T*S EENTRO = 0.00144967
eigenvalues EBANDS = -2583.66531347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78941965 eV
energy without entropy = -417.79086932 energy(sigma->0) = -417.78990287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3626
total energy-change (2. order) :-0.7673401E-04 (-0.1167638E-06)
number of electron 674.0000007 magnetization 0.0011945
augmentation part 200.1952558 magnetization 0.0015270
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.052978 electrons x Angstroem
Tr[quadrupol] -14402.059795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 2.525475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43041E-03 rms(broyden)= 0.42961E-03
rms(prec ) = 0.61578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
10.7963 8.2276 4.7525 2.4222 2.4222 2.0288 1.9929 1.6128 1.2361 1.2361
1.0781 0.9578 0.7485 0.7485 0.7274 0.7274 0.5789 0.5789 0.6004 0.6004
0.0608 0.4842 0.4842 0.3972 0.3924 0.3606 0.1647 0.1690 0.1803 0.1936
0.3253 0.3052 0.2973 0.2863 0.2302 0.2726 0.2644 0.2528 0.2403 0.2458
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17759521
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399976.89957877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92875311
PAW double counting = 62019.08640830 -60398.09086951
entropy T*S EENTRO = 0.00145176
eigenvalues EBANDS = -2583.64071826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78949639 eV
energy without entropy = -417.79094815 energy(sigma->0) = -417.78998031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.1852369E-04 (-0.5557191E-07)
number of electron 674.0000007 magnetization -0.0006757
augmentation part 200.1952389 magnetization -0.0007970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.052725 electrons x Angstroem
Tr[quadrupol] -14402.072736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 2.670688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22619E-03 rms(broyden)= 0.22466E-03
rms(prec ) = 0.32264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
10.9214 8.2997 4.8907 2.5569 2.5569 2.0844 2.0844 1.6299 1.2211 1.2211
1.1183 1.0297 0.5783 0.5783 0.8063 0.7439 0.7439 0.6710 0.6710 0.6448
0.6448 0.0724 0.4962 0.4301 0.3930 0.3835 0.3526 0.1647 0.1691 0.1806
0.1930 0.3251 0.3052 0.2972 0.2246 0.2836 0.2719 0.2499 0.2499 0.2395
0.2451 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32280936
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399977.00767361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92894607
PAW double counting = 62019.09924050 -60398.10378714
entropy T*S EENTRO = 0.00145207
eigenvalues EBANDS = -2583.67796392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78951491 eV
energy without entropy = -417.79096698 energy(sigma->0) = -417.78999893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3355
total energy-change (2. order) :-0.3495908E-04 (-0.5572110E-07)
number of electron 674.0000007 magnetization -0.0010059
augmentation part 200.1952580 magnetization -0.0007677
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.052425 electrons x Angstroem
Tr[quadrupol] -14402.092770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.968339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15456E-03 rms(broyden)= 0.15232E-03
rms(prec ) = 0.21257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
10.9194 8.3337 4.9219 2.9077 2.4257 2.0925 2.0925 1.6297 1.2218 1.2218
1.3576 1.0525 0.8608 0.5839 0.5839 0.7481 0.7481 0.6981 0.6981 0.6113
0.6113 0.0727 0.5177 0.4740 0.4018 0.3910 0.3737 0.3481 0.1647 0.1690
0.1799 0.1919 0.3239 0.2166 0.3049 0.2951 0.2829 0.2719 0.2357 0.2435
0.2477 0.2477 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62046073
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399977.09190510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92895370
PAW double counting = 62019.08838748 -60398.09314278
entropy T*S EENTRO = 0.00145251
eigenvalues EBANDS = -2583.89121818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78954987 eV
energy without entropy = -417.79100238 energy(sigma->0) = -417.79003404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.8947172E-05 (-0.1987193E-07)
number of electron 674.0000007 magnetization -0.0010059
augmentation part 200.1952580 magnetization -0.0007677
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.052303 electrons x Angstroem
Tr[quadrupol] -14402.110033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 3.273523 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92564546
Ewald energy TEWEN = 350108.69682845
-Hartree energ DENC = -399977.12516324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92895011
PAW double counting = 62019.10210536 -60398.10707240
entropy T*S EENTRO = 0.00145130
eigenvalues EBANDS = -2584.16293718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78955882 eV
energy without entropy = -417.79101011 energy(sigma->0) = -417.79004258
--------------------------------------------------------------------------------------------------------
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 -73.9345 2 -73.9307 3 -73.9370 4 -73.9261 5 -73.9366
6 -73.9129 7 -73.9312 8 -73.9361 9 -73.9112 10 -73.9286
11 -73.9272 12 -73.9279 13 -73.9141 14 -73.9230 15 -73.9304
16 -73.9193 17 -74.4405 18 -74.4372 19 -74.4451 20 -74.4305
21 -74.4366 22 -74.4336 23 -74.4367 24 -74.4140 25 -74.4438
26 -74.4486 27 -74.4302 28 -74.4162 29 -74.4557 30 -74.4445
31 -74.4111 32 -74.4498 33 -74.4265 34 -74.4070 35 -74.4447
36 -74.4230 37 -74.4148 38 -74.4234 39 -74.4239 40 -74.4174
41 -74.4268 42 -74.4369 43 -74.4365 44 -74.4252 45 -74.4250
46 -74.4293 47 -74.4274 48 -74.4156 49 -73.9968 50 -73.8876
51 -74.1652 52 -73.8983 53 -73.9105 54 -73.9254 55 -73.9055
56 -73.9357 57 -73.8920 58 -73.9026 59 -73.9188 60 -73.9294
61 -73.9357 62 -73.9168 63 -73.9431 64 -73.9322 65 -41.1003
66 -40.9856 67 -40.0428 68 -40.6465 69 -77.6422 70 -77.1071
71 -76.2237 72 -76.2584 73 -94.4680
E-fermi : -0.2619 XC(G=0): -5.1687 alpha+bet : -5.3789
Fermi energy: -0.2618621697
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2473 1.00000
2 -22.2307 1.00000
3 -21.5223 1.00000
4 -20.7906 1.00000
5 -10.1692 1.00000
6 -9.8678 1.00000
7 -9.8302 1.00000
8 -9.4687 1.00000
9 -8.5168 1.00000
10 -8.0362 1.00000
11 -8.0321 1.00000
12 -8.0283 1.00000
13 -8.0258 1.00000
14 -8.0212 1.00000
15 -8.0193 1.00000
16 -7.4440 1.00000
17 -7.3646 1.00000
18 -7.3308 1.00000
19 -7.1018 1.00000
20 -7.0963 1.00000
21 -7.0940 1.00000
22 -6.9774 1.00000
23 -6.9552 1.00000
24 -6.9528 1.00000
25 -6.9511 1.00000
26 -6.9456 1.00000
27 -6.9437 1.00000
28 -6.9412 1.00000
29 -6.9391 1.00000
30 -6.9382 1.00000
31 -6.6212 1.00000
32 -6.4929 1.00000
33 -6.4894 1.00000
34 -6.4815 1.00000
35 -6.3485 1.00000
36 -6.3101 1.00000
37 -6.2074 1.00000
38 -6.1980 1.00000
39 -6.1959 1.00000
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52 -6.0999 1.00000
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55 -6.0382 1.00000
56 -6.0360 1.00000
57 -6.0254 1.00000
58 -6.0217 1.00000
59 -6.0196 1.00000
60 -6.0153 1.00000
61 -5.8899 1.00000
62 -5.8391 1.00000
63 -5.8338 1.00000
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65 -5.8263 1.00000
66 -5.8228 1.00000
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68 -5.7069 1.00000
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70 -5.7019 1.00000
71 -5.6985 1.00000
72 -5.6981 1.00000
73 -5.6458 1.00000
74 -5.3611 1.00000
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78 -5.3504 1.00000
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80 -5.2835 1.00000
81 -5.2691 1.00000
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84 -5.1972 1.00000
85 -5.1957 1.00000
86 -5.1943 1.00000
87 -5.1908 1.00000
88 -5.1674 1.00000
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90 -5.1594 1.00000
91 -5.1565 1.00000
92 -5.1536 1.00000
93 -5.1475 1.00000
94 -5.1437 1.00000
95 -4.8735 1.00000
96 -4.7708 1.00000
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100 -4.7413 1.00000
101 -4.7187 1.00000
102 -4.6958 1.00000
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105 -4.6897 1.00000
106 -4.6873 1.00000
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114 -4.5564 1.00000
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118 -4.5399 1.00000
119 -4.4733 1.00000
120 -4.3107 1.00000
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122 -4.2650 1.00000
123 -4.2632 1.00000
124 -4.2566 1.00000
125 -4.2495 1.00000
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128 -4.2418 1.00000
129 -4.1892 1.00000
130 -4.1690 1.00000
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133 -4.1219 1.00000
134 -4.1056 1.00000
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138 -4.0863 1.00000
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206 -3.0440 1.00000
207 -3.0303 1.00000
208 -3.0116 1.00000
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218 -2.5660 1.00000
219 -2.5616 1.00000
220 -2.5607 1.00000
221 -2.5579 1.00000
222 -2.5528 1.00000
223 -2.5496 1.00000
224 -2.4978 1.00000
225 -2.4952 1.00000
226 -2.4949 1.00000
227 -2.4907 1.00000
228 -2.4889 1.00000
229 -2.4864 1.00000
230 -2.4515 1.00000
231 -2.4489 1.00000
232 -2.4441 1.00000
233 -2.3807 1.00000
234 -2.3732 1.00000
235 -2.3510 1.00000
236 -2.3000 1.00000
237 -2.2968 1.00000
238 -2.2937 1.00000
239 -2.2883 1.00000
240 -2.2866 1.00000
241 -2.2756 1.00000
242 -2.2282 1.00000
243 -2.2038 1.00000
244 -2.1989 1.00000
245 -2.1982 1.00000
246 -2.1933 1.00000
247 -2.1073 1.00000
248 -2.0508 1.00000
249 -1.9275 1.00000
250 -1.9187 1.00000
251 -1.9166 1.00000
252 -1.8980 1.00000
253 -1.8965 1.00000
254 -1.8942 1.00000
255 -1.8476 1.00000
256 -1.8388 1.00000
257 -1.8372 1.00000
258 -1.8224 1.00000
259 -1.8156 1.00000
260 -1.8124 1.00000
261 -1.8096 1.00000
262 -1.8055 1.00000
263 -1.7785 1.00000
264 -1.7777 1.00000
265 -1.7750 1.00000
266 -1.7732 1.00000
267 -1.7709 1.00000
268 -1.7625 1.00000
269 -1.6237 1.00000
270 -1.6170 1.00000
271 -1.6148 1.00000
272 -1.5994 1.00000
273 -1.5897 1.00000
274 -1.5860 1.00000
275 -1.5509 1.00000
276 -1.5451 1.00000
277 -1.5329 1.00000
278 -1.5279 1.00000
279 -1.5176 1.00000
280 -1.4995 1.00000
281 -1.4847 1.00000
282 -1.4771 1.00000
283 -1.4744 1.00000
284 -1.4702 1.00000
285 -1.4635 1.00000
286 -1.4564 1.00000
287 -1.4497 1.00000
288 -1.3400 1.00000
289 -1.3350 1.00000
290 -1.3254 1.00000
291 -1.3200 1.00000
292 -1.3170 1.00000
293 -1.3144 1.00000
294 -1.2991 1.00000
295 -1.2188 1.00000
296 -1.2135 1.00000
297 -1.2047 1.00000
298 -1.0322 1.00000
299 -1.0286 1.00000
300 -0.9966 1.00000
301 -0.8255 1.00000
302 -0.8164 1.00000
303 -0.8006 1.00000
304 -0.7949 1.00000
305 -0.7909 1.00000
306 -0.7883 1.00000
307 -0.7414 1.00000
308 -0.7391 1.00000
309 -0.7041 1.00000
310 -0.6068 1.00000
311 -0.6004 1.00000
312 -0.5991 1.00000
313 -0.5899 1.00000
314 -0.5842 1.00000
315 -0.5297 1.00000
316 -0.4910 1.00000
317 -0.4811 1.00000
318 -0.4286 1.00001
319 -0.3993 1.00036
320 -0.3971 1.00044
321 -0.3909 1.00080
322 -0.2902 0.90463
323 -0.2862 0.86272
324 -0.2408 0.17612
325 -0.2365 0.12610
326 -0.2267 0.03910
327 -0.2221 0.01123
328 -0.2195 -0.00103
329 -0.2162 -0.01371
330 -0.2149 -0.01772
331 -0.2134 -0.02154
332 -0.2111 -0.02672
333 -0.2102 -0.02826
334 -0.2057 -0.03364
335 -0.1900 -0.03035
336 -0.1628 -0.00849
337 -0.1608 -0.00747
338 -0.1594 -0.00678
339 -0.0209 -0.00000
340 -0.0068 -0.00000
341 -0.0037 -0.00000
342 0.0022 -0.00000
343 0.0142 -0.00000
344 0.0169 -0.00000
345 0.0177 -0.00000
346 0.0211 -0.00000
347 0.0359 -0.00000
348 0.0367 -0.00000
349 0.0381 -0.00000
350 0.0435 -0.00000
351 0.0456 -0.00000
352 0.0479 -0.00000
353 0.1626 -0.00000
354 0.3080 -0.00000
355 0.3128 -0.00000
356 0.3188 -0.00000
357 0.3386 -0.00000
358 0.3398 -0.00000
359 0.3444 -0.00000
360 0.4347 -0.00000
361 0.6803 -0.00000
362 0.6859 -0.00000
363 0.7261 -0.00000
364 1.6845 0.00000
365 1.7984 0.00000
366 1.7999 0.00000
367 1.8024 0.00000
368 1.8046 0.00000
369 1.8050 0.00000
370 1.8061 0.00000
371 2.0698 0.00000
372 2.0841 0.00000
373 2.1071 0.00000
374 2.1145 0.00000
375 2.1248 0.00000
376 2.1314 0.00000
377 2.1375 0.00000
378 2.1466 0.00000
379 2.2819 0.00000
380 2.3205 0.00000
381 2.3233 0.00000
382 2.3337 0.00000
383 2.3375 0.00000
384 2.3482 0.00000
385 2.3764 0.00000
386 2.4685 0.00000
387 2.4741 0.00000
388 2.4994 0.00000
389 2.8119 0.00000
390 2.8170 0.00000
391 2.8241 0.00000
392 3.4130 0.00000
393 3.4382 0.00000
394 3.4463 0.00000
395 3.4520 0.00000
396 3.4780 0.00000
397 3.5412 0.00000
398 4.2005 0.00000
399 4.2750 0.00000
400 4.3287 0.00000
401 4.4214 0.00000
402 4.4365 0.00000
403 4.5305 0.00000
404 4.7533 0.00000
405 5.1564 0.00000
406 5.2321 0.00000
407 5.2476 0.00000
408 5.2785 0.00000
409 5.2960 0.00000
410 5.3201 0.00000
411 5.3738 0.00000
412 5.4099 0.00000
413 5.5463 0.00000
414 5.5650 0.00000
415 5.6786 0.00000
416 5.7544 0.00000
417 5.7994 0.00000
418 5.8316 0.00000
419 5.8609 0.00000
420 5.9604 0.00000
421 5.9756 0.00000
422 6.0364 0.00000
423 6.1330 0.00000
424 6.2434 0.00000
425 6.3128 0.00000
426 6.3359 0.00000
427 6.3776 0.00000
428 6.3879 0.00000
429 6.4588 0.00000
430 6.5669 0.00000
431 6.7008 0.00000
432 6.8092 0.00000
433 6.8251 0.00000
434 6.8706 0.00000
435 6.8873 0.00000
436 7.0347 0.00000
437 7.0527 0.00000
438 7.0920 0.00000
439 7.1120 0.00000
440 7.1374 0.00000
441 7.1599 0.00000
442 7.1901 0.00000
443 7.2147 0.00000
444 7.2859 0.00000
445 7.3490 0.00000
446 7.3927 0.00000
447 7.4140 0.00000
448 7.4911 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2472 1.00000
2 -22.2305 1.00000
3 -21.5222 1.00000
4 -20.7905 1.00000
5 -10.1690 1.00000
6 -9.8307 1.00000
7 -9.6239 1.00000
8 -9.4684 1.00000
9 -8.9438 1.00000
10 -8.3348 1.00000
11 -8.3322 1.00000
12 -8.2770 1.00000
13 -7.6459 1.00000
14 -7.4507 1.00000
15 -7.4423 1.00000
16 -7.3900 1.00000
17 -7.3113 1.00000
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22 -7.0997 1.00000
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27 -6.7663 1.00000
28 -6.7413 1.00000
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33 -6.5772 1.00000
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35 -6.4856 1.00000
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150 -3.7603 1.00000
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160 -3.6062 1.00000
161 -3.5749 1.00000
162 -3.5671 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) -37.64968
E6 (eV) : -19.8969
E8 (eV) : -17.7528
% 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 385773.59807384993.79389************ -263.39666 229.61003 155.36778
Hartree395929.87260395311.62006************ -123.49220 163.96352 178.46229
E(xc) -2990.95535 -2991.55757 -3010.71728 -0.54884 0.23716 -0.18192
Local ************************799735.11804 359.93564 -388.37243 -340.95527
n-local 308.52979 308.10198 243.85504 -0.62030 0.05859 -0.64010
augment 3336.25402 3336.65469 3451.03343 1.14586 -0.61885 0.28895
Kinetic 9851.87752 9857.47037 10178.86783 26.80416 -5.27266 7.91615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62473 -39.55918 -26.57424 0.00440 -0.01633 -0.03572
-------------------------------------------------------------------------------------
Total -64.40065 -64.62474 2.04909 -0.16793 -0.41097 0.22217
in kB -33.36321 -33.47930 1.06155 -0.08700 -0.21291 0.11509
external pressure = -21.93 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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-.145E+01 0.143E+02 -.775E+03 0.149E+01 -.143E+02 0.774E+03 -.365E-01 -.159E-01 0.456E+00 -.225E-03 0.448E-04 -.938E-02
-.106E+01 -.119E+01 -.786E+03 0.108E+01 0.119E+01 0.785E+03 -.173E-01 0.261E-02 0.435E+00 0.115E-03 0.497E-03 -.877E-02
0.394E+01 0.105E+02 -.781E+03 -.395E+01 -.105E+02 0.781E+03 0.902E-02 0.205E-01 0.397E+00 -.417E-04 0.318E-03 -.903E-02
0.539E+01 -.543E+01 -.776E+03 -.535E+01 0.544E+01 0.775E+03 -.411E-01 -.413E-02 0.498E+00 0.902E-04 0.188E-03 -.926E-02
-.116E+02 -.775E+01 -.771E+03 0.116E+02 0.773E+01 0.771E+03 0.362E-02 0.190E-01 0.398E+00 0.252E-03 0.148E-03 -.872E-02
-.133E+02 0.995E+01 -.748E+03 0.133E+02 -.100E+02 0.748E+03 -.487E-02 0.891E-01 0.476E+00 -.233E-03 -.645E-03 -.939E-02
-.596E+01 -.126E+02 -.738E+03 0.596E+01 0.127E+02 0.738E+03 0.863E-03 -.292E-01 0.363E+00 -.406E-03 0.292E-04 -.924E-02
-.441E+01 0.414E+01 -.776E+03 0.445E+01 -.420E+01 0.776E+03 -.452E-01 0.591E-01 0.492E+00 0.485E-03 -.524E-03 -.900E-02
-.577E+01 -.950E+01 -.776E+03 0.577E+01 0.951E+01 0.776E+03 0.594E-02 -.308E-02 0.442E+00 -.500E-04 0.711E-03 -.867E-02
0.125E+01 0.106E+01 -.784E+03 -.128E+01 -.102E+01 0.783E+03 0.219E-01 -.384E-01 0.454E+00 0.101E-03 0.113E-03 -.901E-02
0.137E+01 -.141E+02 -.763E+03 -.143E+01 0.142E+02 0.763E+03 0.600E-01 -.440E-01 0.540E+00 -.156E-03 0.472E-03 -.927E-02
-.366E+01 0.458E+01 -.785E+03 0.367E+01 -.459E+01 0.785E+03 -.225E-02 0.719E-02 0.362E+00 0.166E-03 -.222E-03 -.927E-02
-.299E+02 0.252E+02 -.240E+04 0.303E+02 -.254E+02 0.240E+04 -.319E+00 0.180E+00 0.162E+01 -.141E-03 -.157E-03 -.378E-02
0.977E+01 0.757E+02 -.257E+04 -.966E+01 -.760E+02 0.257E+04 -.116E+00 0.360E+00 0.993E+00 -.328E-03 -.176E-03 -.387E-02
0.623E+02 0.335E+02 -.246E+04 -.627E+02 -.338E+02 0.246E+04 0.365E+00 0.281E+00 0.223E+01 -.273E-03 -.296E-03 -.354E-02
-.295E+02 0.567E+02 -.259E+04 0.295E+02 -.568E+02 0.259E+04 -.151E-01 0.737E-01 0.642E+00 -.352E-04 -.142E-03 -.377E-02
0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.842E+02 0.251E+04 -.142E+00 -.476E+00 0.846E+00 -.419E-04 0.234E-03 -.370E-02
0.501E+01 -.213E+02 -.263E+04 -.503E+01 0.214E+02 0.263E+04 0.195E-01 -.789E-02 0.900E+00 0.204E-03 0.542E-04 -.379E-02
0.440E+02 -.473E+02 -.258E+04 -.441E+02 0.475E+02 0.258E+04 0.147E+00 -.256E+00 0.720E+00 -.625E-04 -.115E-03 -.371E-02
0.249E+01 0.104E+02 -.263E+04 -.249E+01 -.104E+02 0.263E+04 0.303E-03 0.360E-01 0.944E+00 -.277E-03 0.507E-04 -.378E-02
0.285E+02 0.378E+02 -.262E+04 -.286E+02 -.381E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.698E-05 -.109E-03 -.385E-02
0.310E+02 0.872E+01 -.261E+04 -.313E+02 -.873E+01 0.260E+04 0.322E+00 0.354E-02 0.107E+01 0.206E-03 -.208E-03 -.364E-02
-.920E+01 0.182E+02 -.263E+04 0.920E+01 -.182E+02 0.263E+04 -.416E-02 0.780E-02 0.944E+00 0.374E-03 -.141E-03 -.379E-02
-.563E+02 0.115E+02 -.257E+04 0.564E+02 -.115E+02 0.257E+04 -.168E+00 0.493E-02 0.743E+00 0.214E-03 0.563E-05 -.348E-02
-.608E+01 -.959E+00 -.263E+04 0.609E+01 0.933E+00 0.263E+04 -.130E-01 0.297E-01 0.964E+00 -.127E-03 0.170E-03 -.365E-02
-.432E+02 -.611E+02 -.256E+04 0.433E+02 0.611E+02 0.256E+04 -.770E-01 -.175E-01 0.428E+00 0.143E-03 0.415E-03 -.337E-02
-.128E+01 -.333E+02 -.262E+04 0.132E+01 0.333E+02 0.262E+04 -.458E-01 -.315E-02 0.935E+00 0.200E-03 0.260E-03 -.374E-02
-.132E+02 -.230E+02 -.262E+04 0.132E+02 0.230E+02 0.262E+04 0.236E-01 0.247E-02 0.961E+00 -.435E-04 0.167E-03 -.352E-02
-.543E+02 0.836E+02 -.277E+03 0.590E+02 -.906E+02 0.275E+03 -.462E+01 0.674E+01 0.159E+01 0.120E-04 -.612E-04 0.219E-03
-.484E+02 -.732E+02 -.262E+03 0.525E+02 0.800E+02 0.258E+03 -.389E+01 -.643E+01 0.339E+01 0.128E-04 0.303E-04 0.180E-03
-.420E+02 0.487E+01 -.312E+03 0.497E+02 -.514E+01 0.314E+03 -.759E+01 0.238E+00 -.128E+01 -.707E-05 -.215E-04 0.224E-03
0.438E+02 -.856E+02 -.319E+03 -.466E+02 0.937E+02 0.320E+03 0.274E+01 -.789E+01 -.807E+00 -.675E-04 0.543E-04 0.258E-03
0.257E+01 0.325E+02 -.172E+04 -.375E+02 -.311E+02 0.174E+04 0.345E+02 -.149E+01 -.206E+02 -.921E-04 -.109E-03 0.127E-02
0.145E+03 0.523E+02 -.187E+04 -.169E+03 -.885E+02 0.187E+04 0.235E+02 0.359E+02 -.159E+00 -.345E-03 -.135E-03 0.149E-02
-.320E+03 0.356E+02 -.145E+04 0.371E+03 -.380E+02 0.144E+04 -.498E+02 0.271E+01 0.750E+01 0.405E-03 -.179E-03 0.225E-02
0.149E+03 -.246E+03 -.145E+04 -.175E+03 0.288E+03 0.146E+04 0.257E+02 -.417E+02 -.108E+02 -.222E-03 0.320E-03 0.236E-02
0.926E+02 0.191E+03 -.149E+04 -.970E+02 -.200E+03 0.149E+04 0.356E+01 0.735E+01 -.158E+01 -.223E-04 -.253E-03 0.224E-02
-----------------------------------------------------------------------------------------------
-.241E+02 0.422E+01 0.234E+02 -.441E-12 0.114E-12 -.682E-12 0.241E+02 -.422E+01 -.230E+02 -.338E-03 -.361E-03 -.356E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06390 6.39213 29.05048 -0.002467 0.002392 -0.101294
9.67882 8.79124 29.04855 0.000903 -0.003592 -0.097106
8.29379 6.39247 29.04966 0.001676 0.001508 -0.106654
6.90697 8.79299 29.04591 -0.000346 0.000706 -0.116930
12.45070 3.99090 0.00366 -0.004749 -0.002223 -0.095586
11.06479 1.59169 29.05006 -0.011596 -0.003636 -0.116321
9.67942 3.99061 29.04812 -0.001214 -0.002508 -0.116947
2.75011 1.59193 0.00506 -0.004643 -0.001514 -0.096734
15.22111 8.79316 29.04588 -0.000439 0.012000 -0.111170
13.83512 6.39158 29.05167 -0.001901 0.008348 -0.098791
12.45014 8.79169 29.04784 0.000151 0.001362 -0.113317
5.52048 6.39227 29.04876 0.002924 0.005150 -0.102380
8.29350 1.58968 29.04922 0.010174 -0.003149 -0.116635
6.90685 3.99018 29.04853 0.006502 -0.000788 -0.096568
5.52047 1.58993 0.00247 0.005885 -0.004071 -0.098964
4.13408 3.99030 0.00362 0.000476 -0.000033 -0.111683
12.45067 7.18968 2.27947 -0.003461 -0.011644 0.099123
11.06658 4.79053 2.28033 0.006857 0.007570 0.090231
9.68006 7.19036 2.28140 0.000913 -0.002026 0.114271
13.83930 4.78912 2.28972 0.028757 -0.021854 0.160043
11.06457 9.59046 2.28029 -0.011533 -0.002319 0.096973
4.13734 2.39291 2.29403 -0.013869 0.028643 0.141934
8.29560 9.59244 2.27847 0.011529 0.000743 0.090423
12.45883 2.39379 2.28960 0.043210 0.022525 0.126941
8.29410 4.78954 2.27428 0.008201 0.013894 0.082450
6.90817 7.19209 2.27394 0.010365 0.002244 0.088263
5.52121 4.78981 2.27977 -0.033302 -0.014665 0.136023
15.22208 7.18939 2.27527 0.001577 -0.036035 0.108846
9.68151 2.39042 2.27928 0.012103 -0.015163 0.090312
13.83657 9.59251 2.27852 0.011990 0.009996 0.087791
6.90446 2.39102 2.27974 -0.031688 0.010472 0.102066
16.61021 9.59512 2.27487 -0.000694 0.009218 0.084436
5.51246 3.19107 4.55382 -0.019021 -0.004738 -0.023910
4.13781 5.58490 4.55233 0.000457 0.005014 -0.013696
2.76558 3.19505 4.58105 0.011589 0.011229 0.009688
12.45033 5.58688 4.54288 0.001822 0.001140 0.007779
6.91061 0.78871 4.53688 0.002862 0.007730 0.002612
11.06889 7.98741 4.53861 0.004827 0.007681 0.000403
4.13581 0.78298 4.54394 0.001231 0.008387 0.007643
13.84144 7.99154 4.53009 0.002150 0.002671 0.007088
9.68182 5.58289 4.53890 0.003921 0.001530 -0.008115
8.29908 3.18023 4.52405 -0.003081 0.007856 0.013299
6.91374 5.59421 4.52381 -0.004748 -0.002477 0.011972
11.07312 3.18331 4.53642 -0.004982 0.006217 0.009303
8.29352 7.99097 4.53452 -0.000230 0.004885 0.001417
1.36720 0.79191 4.53751 -0.004060 0.003207 0.001833
5.52082 7.99769 4.52157 -0.004331 -0.001267 0.009118
9.68322 0.78856 4.54138 -0.000558 0.004081 0.001603
6.92002 3.98227 6.78054 0.021968 -0.000643 -0.075314
5.52654 1.56299 6.83642 -0.000670 0.023632 -0.005244
4.12037 3.98737 6.90457 0.019460 -0.012103 -0.025317
8.29833 1.57766 6.84746 -0.005229 0.025184 -0.004620
5.53448 6.41094 6.80936 0.002169 -0.017139 0.011110
15.22525 8.78876 6.83952 -0.000316 0.008589 -0.017891
13.82517 6.40396 6.83092 0.001155 -0.000837 -0.002965
12.45351 8.78367 6.84070 0.000082 0.005299 -0.015341
2.74444 1.56535 6.84818 0.000554 0.008572 -0.005012
12.43129 3.98569 6.84790 0.004680 0.002220 -0.012145
11.06650 1.58148 6.84526 -0.011554 0.004047 -0.014031
9.68831 3.98198 6.83799 -0.040658 0.011314 0.008922
9.68200 8.77927 6.84334 -0.004019 0.003694 -0.017784
8.30507 6.39050 6.84095 -0.028215 -0.029104 0.021600
6.91159 8.78563 6.83648 -0.003385 -0.001268 -0.018071
11.06404 6.38547 6.84515 -0.004415 0.006629 -0.017781
7.52300 3.45803 9.38948 0.120565 -0.232953 -0.130617
7.44434 4.98728 9.17645 0.237464 0.392449 -0.252884
5.25517 4.27052 9.35135 0.107934 -0.022715 -0.017399
3.98381 5.19336 9.28203 -0.098430 0.232088 0.049491
6.96769 4.23751 9.58385 -0.444001 -0.146319 -0.127832
4.27554 4.26917 9.18793 -0.169167 -0.346814 -0.124188
8.62726 4.36770 11.74383 1.043025 0.335979 0.124139
6.51940 5.62175 12.24404 0.027190 0.623818 -0.052672
7.20897 4.38981 11.95671 -0.806327 -0.948315 0.680760
-----------------------------------------------------------------------------------
total drift: -0.000103 0.000130 -0.001509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4392414600 eV
energy without entropy= -455.4406927582 energy(sigma->0) = -455.43972523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.375 0.215 7.204 7.794
5 0.376 0.216 7.202 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.794
8 0.376 0.216 7.202 7.794
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.215 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.794
15 0.375 0.216 7.203 7.794
16 0.377 0.215 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 0.273 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 7.200 7.840
29 0.367 0.275 7.196 7.838
30 0.366 0.274 7.197 7.837
31 0.365 0.274 7.201 7.840
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 7.835
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 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
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 7.837
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 7.175 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 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 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.161 0.630 0.355 2.145
66 1.159 0.643 0.355 2.157
67 1.146 0.695 0.342 2.183
68 1.175 0.633 0.354 2.161
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.155 0.625 0.000 0.780
73 0.521 0.698 0.119 1.338
--------------------------------------------------
tot 29.47 21.50 462.37 513.33
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): 6056.988
User time (sec): 4881.945
System time (sec): 1175.043
Elapsed time (sec): 6061.540
Maximum memory used (kb): 217948.
Average memory used (kb): N/A
Minor page faults: 491375
Major page faults: 9
Voluntary context switches: 3339