./iterations/neb1_max1_image02_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.79
3 0.416 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 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.79
5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.79
6 0.916 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 2.78
24 2.79
7 0.666 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 2.78
18 2.78
8 0.166 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 2.78
22 2.79
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.916 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 2.79
11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 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 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 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 2.78
27 2.78
15 0.416 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 0.166 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 2.78
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.749 0.499 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.499 0.749 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 25 2.77
23 2.77 1 2.78 3 2.78 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 5 2.79 10 2.79 35 2.79
21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.249 0.079- 33 2.77 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- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.78 2 2.78 4 2.79
24 0.999 0.250 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.78 5 2.78 6 2.79 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 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 25 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
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 2.78 12 2.78
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 9 2.78 34 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78
24 2.78 6 2.78 7 2.78 13 2.78
30 0.749 0.999 0.078- 37 2.76 40 2.76 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.78 11 2.78 9 2.78
31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
15 2.78 33 2.78 14 2.78 13 2.78
32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 43 2.78 40 2.78 27 2.78 47 2.78
53 2.78 28 2.79 55 2.80 51 2.84
35 0.084 0.333 0.157- 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 2.81
36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.333 0.082 0.156- 45 2.77 21 2.77 22 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.582 0.156- 18 2.77 43 2.77 36 2.77 25 2.77 19 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 0.332 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 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.78 49 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 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.333 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 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.082 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 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 47 2.76 42 2.76 40 2.77 44 2.77 46 2.77 32 2.77 37 2.77 30 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.78 65 2.78
50 2.79 53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80
33 2.80
51 0.165 0.415 0.237- 68 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81
35 2.81 33 2.84 34 2.84
52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80
39 2.80
58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80
36 2.81
59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 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 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.491 0.358 0.326- 69 0.98 66 1.54 67 2.33 49 2.78
66 0.407 0.516 0.317- 69 0.98 65 1.54 67 2.26 49 2.64
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.26 65 2.33 51 2.71
68 0.088 0.531 0.320- 70 0.97 67 1.58 51 2.65
69 0.402 0.441 0.333- 65 0.98 66 0.98
70 0.165 0.437 0.315- 68 0.97 67 1.00
71 0.544 0.458 0.404-
72 0.291 0.589 0.425-
73 0.414 0.462 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665595360 0.666054220 0.999935300
0.415689130 0.915963710 0.999891200
0.415683160 0.666077560 0.999916800
0.165619820 0.916086700 0.999828010
0.915680480 0.415992840 0.000063540
0.915634640 0.166072980 0.999922640
0.665719280 0.415973470 0.999878650
0.165658900 0.166090900 0.000095380
0.915548220 0.916104650 0.999827880
0.915582670 0.666019830 0.999962760
0.665648430 0.915996850 0.999872370
0.165592890 0.666066430 0.999896420
0.665741360 0.165934080 0.999903640
0.415687480 0.415944000 0.999891310
0.415652220 0.165951580 0.000036090
0.165616960 0.415952970 0.000060540
0.749075080 0.749198920 0.078290210
0.749138950 0.499295030 0.078309310
0.499118430 0.749250500 0.078338940
0.999265900 0.499180040 0.078536780
0.499041820 0.999231490 0.078308520
0.249031830 0.249498640 0.078633050
0.249147890 0.999370350 0.078265900
0.999409740 0.249556330 0.078527690
0.499125330 0.499229300 0.078169970
0.249052140 0.749372360 0.078162650
0.249036870 0.499231780 0.078305200
0.999075830 0.749163230 0.078196540
0.749185510 0.249300650 0.078284970
0.748994140 0.999379720 0.078267650
0.498815750 0.249358450 0.078298240
0.999011970 0.999561230 0.078182970
0.331550560 0.332592610 0.156533050
0.082983660 0.581794780 0.156565900
0.083527230 0.333003780 0.157322100
0.832562520 0.582220730 0.156141120
0.582861230 0.082410290 0.155927040
0.582959180 0.832189530 0.156016420
0.332824430 0.081823450 0.156136330
0.832871900 0.832514410 0.155761370
0.582986850 0.581819260 0.156062700
0.583473480 0.331531820 0.155562090
0.332784260 0.582847940 0.155633570
0.833384250 0.331882980 0.155914290
0.332506880 0.832429220 0.155939310
0.082547650 0.082664870 0.155933280
0.082079420 0.833040170 0.155540280
0.832842840 0.082335390 0.156152230
0.417861590 0.414879050 0.233390280
0.417956500 0.162857510 0.235047030
0.165290570 0.415076790 0.237439280
0.666941940 0.164564300 0.235535870
0.166124700 0.667626630 0.234405500
0.916248400 0.915429230 0.235275730
0.914263220 0.667008560 0.234997780
0.666547480 0.914959810 0.235270660
0.166663790 0.163059340 0.235347670
0.914315690 0.415286880 0.235388230
0.916389630 0.164917690 0.235402120
0.666995050 0.414930880 0.235263260
0.416751860 0.914468570 0.235344470
0.416848550 0.665584110 0.235428930
0.166488650 0.915112140 0.235166000
0.666014150 0.665232780 0.235415050
0.490589790 0.357641910 0.325706850
0.406555420 0.516115720 0.316712750
0.251779610 0.440244090 0.322341790
0.087800070 0.531036030 0.319951610
0.402092400 0.441136680 0.332864200
0.165380110 0.436932700 0.315409050
0.544423860 0.458279300 0.404119790
0.290966770 0.588879120 0.424570560
0.414249900 0.462497590 0.410784660
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 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)
0.66559536 0.66605422 0.99993530
0.41568913 0.91596371 0.99989120
0.41568316 0.66607756 0.99991680
0.16561982 0.91608670 0.99982801
0.91568048 0.41599284 0.00006354
0.91563464 0.16607298 0.99992264
0.66571928 0.41597347 0.99987865
0.16565890 0.16609090 0.00009538
0.91554822 0.91610465 0.99982788
0.91558267 0.66601983 0.99996276
0.66564843 0.91599685 0.99987237
0.16559289 0.66606643 0.99989642
0.66574136 0.16593408 0.99990364
0.41568748 0.41594400 0.99989131
0.41565222 0.16595158 0.00003609
0.16561696 0.41595297 0.00006054
0.74907508 0.74919892 0.07829021
0.74913895 0.49929503 0.07830931
0.49911843 0.74925050 0.07833894
0.99926590 0.49918004 0.07853678
0.49904182 0.99923149 0.07830852
0.24903183 0.24949864 0.07863305
0.24914789 0.99937035 0.07826590
0.99940974 0.24955633 0.07852769
0.49912533 0.49922930 0.07816997
0.24905214 0.74937236 0.07816265
0.24903687 0.49923178 0.07830520
0.99907583 0.74916323 0.07819654
0.74918551 0.24930065 0.07828497
0.74899414 0.99937972 0.07826765
0.49881575 0.24935845 0.07829824
0.99901197 0.99956123 0.07818297
0.33155056 0.33259261 0.15653305
0.08298366 0.58179478 0.15656590
0.08352723 0.33300378 0.15732210
0.83256252 0.58222073 0.15614112
0.58286123 0.08241029 0.15592704
0.58295918 0.83218953 0.15601642
0.33282443 0.08182345 0.15613633
0.83287190 0.83251441 0.15576137
0.58298685 0.58181926 0.15606270
0.58347348 0.33153182 0.15556209
0.33278426 0.58284794 0.15563357
0.83338425 0.33188298 0.15591429
0.33250688 0.83242922 0.15593931
0.08254765 0.08266487 0.15593328
0.08207942 0.83304017 0.15554028
0.83284284 0.08233539 0.15615223
0.41786159 0.41487905 0.23339028
0.41795650 0.16285751 0.23504703
0.16529057 0.41507679 0.23743928
0.66694194 0.16456430 0.23553587
0.16612470 0.66762663 0.23440550
0.91624840 0.91542923 0.23527573
0.91426322 0.66700856 0.23499778
0.66654748 0.91495981 0.23527066
0.16666379 0.16305934 0.23534767
0.91431569 0.41528688 0.23538823
0.91638963 0.16491769 0.23540212
0.66699505 0.41493088 0.23526326
0.41675186 0.91446857 0.23534447
0.41684855 0.66558411 0.23542893
0.16648865 0.91511214 0.23516600
0.66601415 0.66523278 0.23541505
0.49058979 0.35764191 0.32570685
0.40655542 0.51611572 0.31671275
0.25177961 0.44024409 0.32234179
0.08780007 0.53103603 0.31995161
0.40209240 0.44113668 0.33286420
0.16538011 0.43693270 0.31540905
0.54442386 0.45827930 0.40411979
0.29096677 0.58887912 0.42457056
0.41424990 0.46249759 0.41078466
position of ions in cartesian coordinates (Angst):
11.07162732 6.39514422 29.05053055
9.68630270 8.79465942 29.04924934
8.30100516 6.39536832 29.04999308
6.91449109 8.79584032 29.04741352
12.45809327 3.99417063 0.00184599
11.07216682 1.59455586 29.05016275
9.68669110 3.99398465 29.04888473
2.75736022 1.59472792 0.00277102
15.22897168 8.79601267 29.04740974
13.84302095 6.39481402 29.05132833
12.45776015 8.79497762 29.04870228
5.52821768 6.39526145 29.04940099
8.30085506 1.59322220 29.04961075
6.91445020 3.99370169 29.04925253
5.52823882 1.59339023 0.00104850
4.14199310 3.99378782 0.00175883
12.45806709 7.19346113 2.27451930
11.07344552 4.79399969 2.27507420
9.68710867 7.19395638 2.27593502
13.84594053 4.79289561 2.28168275
11.07201640 9.59415809 2.27505125
4.14407418 2.39557042 2.28447963
8.30223718 9.59549136 2.27381303
12.46375874 2.39612433 2.28141867
8.30120517 4.79336858 2.27102604
6.91532428 7.19512642 2.27081337
5.52851321 4.79339239 2.27495479
15.22960253 7.19311845 2.27179796
9.68813040 2.39366941 2.27436706
13.84403445 9.59558133 2.27386388
6.91262635 2.39422438 2.27475259
16.61696329 9.59732410 2.27140372
5.51957833 3.19340024 4.54766238
4.14518175 5.58612409 4.54861676
2.77204781 3.19734810 4.57058619
12.45804875 5.59021386 4.53627587
6.91896141 0.79126545 4.53005633
11.07641103 7.99029854 4.53265304
4.14357533 0.78563088 4.53613671
13.84896929 7.99341789 4.52524322
9.68880276 5.58635913 4.53399758
8.30674209 3.18321503 4.51945366
6.92053413 5.59623604 4.52153032
11.07942441 3.18658670 4.52968592
8.30100016 7.99259993 4.53041281
1.37344610 0.79370981 4.53023762
5.52792276 7.99846599 4.51882002
9.69006729 0.79054629 4.53659865
6.93265084 3.98347654 6.78055016
5.53663432 1.56368240 6.82868274
4.13351739 3.98537514 6.89818337
8.30657247 1.58007021 6.84288472
5.54276269 6.41024177 6.81004475
15.23299035 8.78952760 6.83532703
13.83387332 6.40430735 6.82725191
12.46197904 8.78502044 6.83517973
2.75169604 1.56562028 6.83741706
12.43904853 3.98739233 6.83859542
11.07413303 1.58346330 6.83899896
9.69505589 3.98397418 6.83496474
9.68979685 8.78030378 6.83732409
8.31119031 6.39063044 6.83977786
6.91872129 8.78648304 6.83213911
11.07171679 6.38725713 6.83937461
7.42168989 3.43391202 9.46256902
7.36850087 4.95550417 9.20126874
5.23192638 4.22701991 9.36480592
3.91720221 5.09876207 9.29536543
6.90337727 4.23559014 9.67050729
4.25566725 4.19522547 9.16339311
8.57642117 4.40018564 11.74065393
6.49034135 5.65414464 12.33479808
7.15657939 4.44068771 11.93428446
--------------------------------------------------------------------------------------------------------
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 4728 (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) : 0.4220927E+04 (-0.2538633E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.593280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107356
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400552.40510590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09305103
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00219943
eigenvalues EBANDS = 2457.88443642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.92707932 eV
energy without entropy = 4220.92927875 energy(sigma->0) = 4220.92781247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326337E+04 (-0.3927348E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.593280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107356
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400552.40510590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09305103
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00507675
eigenvalues EBANDS = -1868.45953230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.40961321 eV
energy without entropy = -105.41468996 energy(sigma->0) = -105.41130546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3212188E+03 (-0.3007719E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.593280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107356
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400552.40510590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09305103
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00943586
eigenvalues EBANDS = -2189.68265390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.62837570 eV
energy without entropy = -426.63781156 energy(sigma->0) = -426.63152099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8544323E+01 (-0.8401865E+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 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.593280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107356
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400552.40510590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09305103
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01603937
eigenvalues EBANDS = -2198.23358078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.17269908 eV
energy without entropy = -435.18873844 energy(sigma->0) = -435.17804553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2925627E+00 (-0.2918707E+00)
number of electron 674.0000008 magnetization 69.8810409
augmentation part 188.3714723 magnetization 53.6117905
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14403.593280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10089E+02 rms(broyden)= 0.10089E+02
rms(prec ) = 0.10163E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107356
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400552.40510590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09305103
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01575543
eigenvalues EBANDS = -2198.52585956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.46526179 eV
energy without entropy = -435.48101722 energy(sigma->0) = -435.47051360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4568217E+02 (-0.1078443E+02)
number of electron 674.0000008 magnetization 67.0915263
augmentation part 199.5049539 magnetization 51.2967264
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.910154 electrons x Angstroem
Tr[quadrupol] -14390.778610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024234 eV
added-field ion interaction 43.473514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73148E+01 rms(broyden)= 0.73142E+01
rms(prec ) = 0.78713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.10147451
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399697.85745381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01367077
PAW double counting = 52186.80474277 -50478.93148961
entropy T*S EENTRO = 0.00567653
eigenvalues EBANDS = -2965.78361131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78309022 eV
energy without entropy = -389.78876674 energy(sigma->0) = -389.78498239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.4530333E+03 (-0.4848211E+02)
number of electron 674.0000008 magnetization 65.5443205
augmentation part 180.6498497 magnetization 45.3189973
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.864221 electrons x Angstroem
Tr[quadrupol] -14389.306543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.378416 eV
added-field ion interaction -491.710894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15448E+02 rms(broyden)= 0.15447E+02
rms(prec ) = 0.20842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
1.0595 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 860.56288440
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400546.81010400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70440824
PAW double counting = 56112.36714974 -54437.24142731
entropy T*S EENTRO = -0.00087553
eigenvalues EBANDS = -1994.26234768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.81641221 eV
energy without entropy = -842.81553668 energy(sigma->0) = -842.81612036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.3443155E+03 (-0.1196826E+02)
number of electron 674.0000008 magnetization 62.7141038
augmentation part 195.5699092 magnetization 50.4592161
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.307794 electrons x Angstroem
Tr[quadrupol] -14404.878446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155809 eV
added-field ion interaction 124.002931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92357E+01 rms(broyden)= 0.92354E+01
rms(prec ) = 0.10363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.3941 0.3260 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1477.49931672
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400260.80283334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34799049
PAW double counting = 58108.60143403 -56458.39537931
entropy T*S EENTRO = -0.00841056
eigenvalues EBANDS = -2527.60692552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.50090756 eV
energy without entropy = -498.49249701 energy(sigma->0) = -498.49810404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.7756336E+02 (-0.6743922E+01)
number of electron 674.0000008 magnetization 60.0991211
augmentation part 200.2189934 magnetization 49.5990631
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.369112 electrons x Angstroem
Tr[quadrupol] -14381.106300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003986 eV
added-field ion interaction -16.529338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59016E+01 rms(broyden)= 0.59014E+01
rms(prec ) = 0.78917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.6739 0.6765 0.3693 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11887150
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399630.49814599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84958629
PAW double counting = 60889.09327271 -59268.75916950
entropy T*S EENTRO = -0.01502470
eigenvalues EBANDS = -2914.59083957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.93754932 eV
energy without entropy = -420.92252461 energy(sigma->0) = -420.93254108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) : 0.2479962E+02 (-0.4270435E+01)
number of electron 674.0000008 magnetization 58.2736783
augmentation part 199.5798002 magnetization 44.1121310
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.841092 electrons x Angstroem
Tr[quadrupol] -14413.197921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.236139 eV
added-field ion interaction -110.274621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44808E+01 rms(broyden)= 0.44804E+01
rms(prec ) = 0.65023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
1.7925 0.6075 0.6075 0.3424 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.14143459
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400399.94997762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70880076
PAW double counting = 61349.43794014 -59721.39553964
entropy T*S EENTRO = -0.01243115
eigenvalues EBANDS = -2035.93205749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.13793047 eV
energy without entropy = -396.12549933 energy(sigma->0) = -396.13378676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.1094811E+02 (-0.2433559E+01)
number of electron 674.0000008 magnetization 56.6749628
augmentation part 199.3232810 magnetization 40.0746397
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.377170 electrons x Angstroem
Tr[quadrupol] -14427.464032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055485 eV
added-field ion interaction -73.998418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44141E+01 rms(broyden)= 0.44138E+01
rms(prec ) = 0.54574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.0714 0.6590 0.4443 0.4443 0.1245 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.59829202
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400650.15191813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.97550455
PAW double counting = 61862.92008937 -60236.54007963
entropy T*S EENTRO = -0.01602878
eigenvalues EBANDS = -1811.83958462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18982529 eV
energy without entropy = -385.17379651 energy(sigma->0) = -385.18448236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.1208598E+02 (-0.7564112E+00)
number of electron 674.0000008 magnetization 55.6159892
augmentation part 200.4127327 magnetization 39.1256959
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.602219 electrons x Angstroem
Tr[quadrupol] -14419.315103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010610 eV
added-field ion interaction -34.155350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28288E+01 rms(broyden)= 0.28280E+01
rms(prec ) = 0.35539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.0652 0.5502 0.5502 0.4564 0.4564 0.1240 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.48623498
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400451.16204566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.25585772
PAW double counting = 62605.37743237 -60987.83011423
entropy T*S EENTRO = 0.00862276
eigenvalues EBANDS = -2028.10373175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.10384387 eV
energy without entropy = -373.11246663 energy(sigma->0) = -373.10671813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) :-0.7176891E+00 (-0.3799701E+00)
number of electron 674.0000008 magnetization 54.9225356
augmentation part 200.7920193 magnetization 39.0719768
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.102146 electrons x Angstroem
Tr[quadrupol] -14412.434157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -4.879027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22415E+01 rms(broyden)= 0.22414E+01
rms(prec ) = 0.27978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
2.0723 0.5466 0.5466 0.4919 0.4919 0.1241 0.3421 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77286299
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400284.79010607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89208820
PAW double counting = 62557.20532599 -60940.13482854
entropy T*S EENTRO = -0.00166498
eigenvalues EBANDS = -2221.62911047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.82153295 eV
energy without entropy = -373.81986796 energy(sigma->0) = -373.82097795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.6572478E+00 (-0.1457303E+00)
number of electron 674.0000008 magnetization 53.4229714
augmentation part 200.8610252 magnetization 37.5591059
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.048803 electrons x Angstroem
Tr[quadrupol] -14408.033346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.603041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14276E+01 rms(broyden)= 0.14276E+01
rms(prec ) = 0.16334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.1033 0.7850 0.7850 0.4785 0.4785 0.4839 0.1241 0.2607 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25516652
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400196.72753024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17736263
PAW double counting = 62552.19252984 -60935.21233282
entropy T*S EENTRO = -0.01540397
eigenvalues EBANDS = -2313.69797702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.16428511 eV
energy without entropy = -373.14888114 energy(sigma->0) = -373.15915045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.4606754E+01 (-0.1502591E+00)
number of electron 674.0000008 magnetization 51.4096374
augmentation part 201.0689388 magnetization 35.6223180
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.329649 electrons x Angstroem
Tr[quadrupol] -14400.743197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003179 eV
added-field ion interaction 10.827947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12476E+01 rms(broyden)= 0.12475E+01
rms(prec ) = 0.13694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.0875 0.9840 0.9840 0.5438 0.5438 0.3586 0.3586 0.1241 0.2515 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47696338
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400050.81942273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33071894
PAW double counting = 62608.68288592 -60992.29439859
entropy T*S EENTRO = -0.00816656
eigenvalues EBANDS = -2469.00351927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.77103896 eV
energy without entropy = -377.76287240 energy(sigma->0) = -377.76831677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.5307143E+01 (-0.1472619E+00)
number of electron 674.0000008 magnetization 48.2856406
augmentation part 201.0436699 magnetization 32.9925304
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.691361 electrons x Angstroem
Tr[quadrupol] -14397.430520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013983 eV
added-field ion interaction 41.273860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11983E+01 rms(broyden)= 0.11982E+01
rms(prec ) = 0.13924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
1.9276 1.2580 1.2580 0.6415 0.6415 0.4246 0.4246 0.1241 0.3028 0.2776
0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.91207201
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399978.75138517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07267433
PAW double counting = 62595.23427929 -60977.49236438
entropy T*S EENTRO = -0.01262289
eigenvalues EBANDS = -2574.90473558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07818245 eV
energy without entropy = -383.06555956 energy(sigma->0) = -383.07397482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.6638717E+01 (-0.2768965E+00)
number of electron 674.0000008 magnetization 46.4059764
augmentation part 200.6800249 magnetization 31.9237296
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.990667 electrons x Angstroem
Tr[quadrupol] -14395.882856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028711 eV
added-field ion interaction 68.009543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10103E+01 rms(broyden)= 0.10103E+01
rms(prec ) = 0.10806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
1.8491 1.8491 0.6508 0.6508 0.8401 0.7631 0.3653 0.3653 0.1241 0.2707
0.2306 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.63302674
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399950.53523636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.20657715
PAW double counting = 62528.22337822 -60907.50319921
entropy T*S EENTRO = -0.00234415
eigenvalues EBANDS = -2635.60300206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.71689973 eV
energy without entropy = -389.71455558 energy(sigma->0) = -389.71611834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.2060848E+01 (-0.6673958E-01)
number of electron 674.0000008 magnetization 46.1004227
augmentation part 200.8672938 magnetization 31.7286301
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.130570 electrons x Angstroem
Tr[quadrupol] -14395.371665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037393 eV
added-field ion interaction 84.360346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99374E+00 rms(broyden)= 0.99262E+00
rms(prec ) = 0.10528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
1.9147 1.9147 0.7744 0.7744 0.6517 0.6517 0.3566 0.3566 0.2740 0.1241
0.2087 0.1817 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.97514762
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399937.17788102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.90733264
PAW double counting = 62525.43624712 -60904.04742504
entropy T*S EENTRO = -0.00785618
eigenvalues EBANDS = -2666.72721305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77774796 eV
energy without entropy = -391.76989179 energy(sigma->0) = -391.77512924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) : 0.4882187E+00 (-0.1337672E-01)
number of electron 674.0000008 magnetization 43.6925265
augmentation part 200.5519650 magnetization 29.5696643
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.079336 electrons x Angstroem
Tr[quadrupol] -14395.865245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034081 eV
added-field ion interaction 83.757718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66006E+00 rms(broyden)= 0.65931E+00
rms(prec ) = 0.68398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.9897 1.9897 0.6780 0.6780 0.7745 0.7745 0.4504 0.4504 0.4168 0.1241
0.2539 0.2539 0.1912 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.37583218
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399948.79362050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.13264728
PAW double counting = 62521.65071969 -60900.38516500
entropy T*S EENTRO = -0.01096876
eigenvalues EBANDS = -2654.12287406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.28952923 eV
energy without entropy = -391.27856046 energy(sigma->0) = -391.28587297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.3750063E+01 (-0.5812847E-01)
number of electron 674.0000008 magnetization 39.8978689
augmentation part 200.6647202 magnetization 26.4943857
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.164619 electrons x Angstroem
Tr[quadrupol] -14393.986635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039679 eV
added-field ion interaction 83.426208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73350E+00 rms(broyden)= 0.73347E+00
rms(prec ) = 0.80534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
2.2465 2.2465 0.9646 0.9646 0.7753 0.6373 0.6373 0.3900 0.3900 0.3805
0.1241 0.2514 0.2514 0.1944 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.03872363
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399918.24851625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22149538
PAW double counting = 62533.49116689 -60912.60158562
entropy T*S EENTRO = -0.01579430
eigenvalues EBANDS = -2684.78898191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.03959225 eV
energy without entropy = -395.02379795 energy(sigma->0) = -395.03432749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12791
total energy-change (2. order) :-0.3805906E+01 (-0.1306245E+00)
number of electron 674.0000008 magnetization 35.6020683
augmentation part 200.4877065 magnetization 23.7294562
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.146878 electrons x Angstroem
Tr[quadrupol] -14393.887588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038480 eV
added-field ion interaction 82.155355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62045E+00 rms(broyden)= 0.62015E+00
rms(prec ) = 0.68239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.4831 2.4831 1.1375 1.1375 0.6306 0.6306 0.6944 0.5329 0.3880 0.3880
0.1241 0.3286 0.2467 0.2467 0.1924 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.76907061
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399921.15510210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.51240411
PAW double counting = 62449.31952792 -60827.86518870
entropy T*S EENTRO = -0.01683684
eigenvalues EBANDS = -2682.27327326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.84549832 eV
energy without entropy = -398.82866148 energy(sigma->0) = -398.83988604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12906
total energy-change (2. order) :-0.4214996E+01 (-0.1418111E+00)
number of electron 674.0000008 magnetization 32.1036677
augmentation part 200.3275690 magnetization 21.7802460
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.100901 electrons x Angstroem
Tr[quadrupol] -14393.500801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035456 eV
added-field ion interaction 59.153838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53137E+00 rms(broyden)= 0.53133E+00
rms(prec ) = 0.56536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
3.0575 2.4038 1.2343 1.2343 0.6343 0.6343 0.6666 0.6666 0.3966 0.3966
0.3814 0.1241 0.2659 0.2462 0.2462 0.1936 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.77057712
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399932.56241632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.46081060
PAW double counting = 62352.19969432 -60729.83471934
entropy T*S EENTRO = -0.01430936
eigenvalues EBANDS = -2649.94403085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06049389 eV
energy without entropy = -403.04618452 energy(sigma->0) = -403.05572410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12372
total energy-change (2. order) :-0.3209151E+01 (-0.8168346E-01)
number of electron 674.0000008 magnetization 27.1894696
augmentation part 200.2046981 magnetization 17.9842357
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.007112 electrons x Angstroem
Tr[quadrupol] -14393.715752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029672 eV
added-field ion interaction 51.109559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54392E+00 rms(broyden)= 0.54391E+00
rms(prec ) = 0.60549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
4.3680 2.3005 1.3397 1.3397 0.6486 0.6486 0.7156 0.7156 0.5405 0.3990
0.3990 0.1241 0.3221 0.2502 0.2502 0.1811 0.1931 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.73208149
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399941.36320292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.06156326
PAW double counting = 62292.05683144 -60669.28403199
entropy T*S EENTRO = -0.01803843
eigenvalues EBANDS = -2634.31874772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.26964494 eV
energy without entropy = -406.25160651 energy(sigma->0) = -406.26363213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12991
total energy-change (2. order) :-0.3129790E+01 (-0.1284969E+00)
number of electron 674.0000008 magnetization 23.3930147
augmentation part 200.0648199 magnetization 16.1986242
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.905710 electrons x Angstroem
Tr[quadrupol] -14396.273551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023998 eV
added-field ion interaction 78.391013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59445E+00 rms(broyden)= 0.59444E+00
rms(prec ) = 0.68586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
4.9651 2.3968 1.4102 1.4102 0.7436 0.7436 0.6553 0.6553 0.6166 0.3988
0.3988 0.3352 0.1241 0.2836 0.2458 0.2458 0.1926 0.1810 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.01920959
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399960.98224204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80759000
PAW double counting = 62212.94420510 -60589.86583602
entropy T*S EENTRO = -0.02520119
eigenvalues EBANDS = -2643.16106078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39943541 eV
energy without entropy = -409.37423422 energy(sigma->0) = -409.39103501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12277
total energy-change (2. order) :-0.1828262E+01 (-0.6946778E-01)
number of electron 674.0000008 magnetization 22.2897135
augmentation part 199.9801443 magnetization 16.8289942
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.742467 electrons x Angstroem
Tr[quadrupol] -14398.480995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016127 eV
added-field ion interaction 75.338107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58255E+00 rms(broyden)= 0.58254E+00
rms(prec ) = 0.66154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
4.9163 2.3647 1.3867 1.3867 0.7456 0.7456 0.6532 0.6532 0.6279 0.3976
0.3976 0.3423 0.1241 0.2888 0.2467 0.2467 0.1926 0.1836 0.1836 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.97417526
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399991.31658898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44829095
PAW double counting = 62125.35090986 -60501.90197342
entropy T*S EENTRO = -0.02246563
eigenvalues EBANDS = -2610.62394574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22769777 eV
energy without entropy = -411.20523214 energy(sigma->0) = -411.22020922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.4432672E+00 (-0.6482701E-02)
number of electron 674.0000008 magnetization 22.3618244
augmentation part 199.9602004 magnetization 17.4064776
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.699200 electrons x Angstroem
Tr[quadrupol] -14399.213000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014302 eV
added-field ion interaction 75.120099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55615E+00 rms(broyden)= 0.55615E+00
rms(prec ) = 0.62198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
4.9027 2.3635 1.3778 1.3778 0.7543 0.7543 0.6516 0.6516 0.5199 0.6384
0.3973 0.3973 0.3437 0.1241 0.2929 0.2464 0.2464 0.1925 0.1828 0.1828
0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.75799206
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400001.37588927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08658127
PAW double counting = 62101.01418080 -60477.48534289
entropy T*S EENTRO = -0.02274232
eigenvalues EBANDS = -2600.50964457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67096499 eV
energy without entropy = -411.64822266 energy(sigma->0) = -411.66338421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.9286346E-01 (-0.9106618E-03)
number of electron 674.0000008 magnetization 22.2713499
augmentation part 199.9607580 magnetization 17.2875988
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.711264 electrons x Angstroem
Tr[quadrupol] -14399.269198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014800 eV
added-field ion interaction 78.538369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55101E+00 rms(broyden)= 0.55101E+00
rms(prec ) = 0.61350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
4.9077 2.3636 1.3787 1.3787 0.7525 0.7525 0.6518 0.6518 0.6384 0.4328
0.3973 0.3973 0.3436 0.1241 0.2932 0.2464 0.2464 0.1924 0.1824 0.1824
0.1578 0.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.17576386
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400000.89453732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98550682
PAW double counting = 62101.91346756 -60478.38495441
entropy T*S EENTRO = -0.02307970
eigenvalues EBANDS = -2604.39989519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76382844 eV
energy without entropy = -411.74074874 energy(sigma->0) = -411.75613521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.5627753E-01 (-0.2232890E-03)
number of electron 674.0000008 magnetization 22.4962321
augmentation part 199.9566583 magnetization 17.5610260
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.715017 electrons x Angstroem
Tr[quadrupol] -14399.444074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014957 eV
added-field ion interaction 81.086081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54316E+00 rms(broyden)= 0.54316E+00
rms(prec ) = 0.59917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
5.1209 2.3440 1.7380 1.4135 1.4135 0.7802 0.7802 0.6197 0.6197 0.6343
0.5531 0.5531 0.3942 0.3942 0.3287 0.1241 0.2847 0.2473 0.2473 0.1817
0.1907 0.1923 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.72331995
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400002.54675856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93156715
PAW double counting = 62101.90060639 -60478.37195005
entropy T*S EENTRO = -0.02335450
eigenvalues EBANDS = -2605.29743629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82010597 eV
energy without entropy = -411.79675147 energy(sigma->0) = -411.81232114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) :-0.1499948E+00 (-0.1235985E-02)
number of electron 674.0000008 magnetization 23.9312351
augmentation part 199.9739017 magnetization 18.9116267
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.734358 electrons x Angstroem
Tr[quadrupol] -14399.136752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015777 eV
added-field ion interaction 83.279500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58828E+00 rms(broyden)= 0.58828E+00
rms(prec ) = 0.65573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
5.1537 2.8466 2.3451 1.4303 1.4303 0.8511 0.8511 0.6281 0.6281 0.6380
0.5806 0.5806 0.3942 0.3942 0.3297 0.1241 0.2916 0.2470 0.2470 0.1817
0.1953 0.1953 0.1901 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.91591814
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399994.23193273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77870590
PAW double counting = 62098.24808027 -60474.74961974
entropy T*S EENTRO = -0.02163882
eigenvalues EBANDS = -2615.77351373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97010077 eV
energy without entropy = -411.94846194 energy(sigma->0) = -411.96288783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12978
total energy-change (2. order) : 0.2640120E+00 (-0.2054733E-02)
number of electron 674.0000008 magnetization 21.2200726
augmentation part 199.9905027 magnetization 15.5330372
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.805647 electrons x Angstroem
Tr[quadrupol] -14398.447836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018988 eV
added-field ion interaction 91.363998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58764E+00 rms(broyden)= 0.58764E+00
rms(prec ) = 0.65355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
5.3454 2.3335 1.1972 1.1972 1.4297 1.4297 0.8426 0.8426 0.6303 0.6303
0.6623 0.5752 0.5752 0.3934 0.3934 0.1241 0.3282 0.2983 0.2463 0.2463
0.2302 0.1925 0.1846 0.1846 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.99720463
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399978.97838912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99668170
PAW double counting = 62103.57670695 -60480.02459210
entropy T*S EENTRO = -0.02401674
eigenvalues EBANDS = -2639.11358400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70608873 eV
energy without entropy = -411.68207200 energy(sigma->0) = -411.69808315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14558
total energy-change (2. order) :-0.2737433E+00 (-0.5752812E-02)
number of electron 674.0000008 magnetization 19.7111713
augmentation part 199.9683488 magnetization 15.3322012
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.721502 electrons x Angstroem
Tr[quadrupol] -14399.806570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015229 eV
added-field ion interaction 81.821595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56141E+00 rms(broyden)= 0.56141E+00
rms(prec ) = 0.59048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
5.3072 2.2593 2.3434 1.4312 1.4312 0.8385 0.8385 0.6292 0.6292 0.6623
0.5620 0.5620 0.4412 0.4412 0.3933 0.3933 0.1241 0.3250 0.2977 0.2461
0.2461 0.2345 0.1925 0.1846 0.1846 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.45856082
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400002.80209181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75891450
PAW double counting = 62092.79322814 -60469.34040061
entropy T*S EENTRO = -0.02218955
eigenvalues EBANDS = -2605.68975345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97983202 eV
energy without entropy = -411.95764247 energy(sigma->0) = -411.97243550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12843
total energy-change (2. order) :-0.3788404E+00 (-0.1741185E-02)
number of electron 674.0000008 magnetization 20.0071152
augmentation part 199.9616512 magnetization 16.3103548
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.690869 electrons x Angstroem
Tr[quadrupol] -14400.501755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013963 eV
added-field ion interaction 78.347627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53412E+00 rms(broyden)= 0.53412E+00
rms(prec ) = 0.54737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
5.2704 3.9353 2.3745 1.4312 1.4312 0.8144 0.8144 0.8173 0.8173 0.6328
0.6328 0.6785 0.5458 0.5458 0.3935 0.3935 0.3205 0.1241 0.2984 0.2456
0.2456 0.2406 0.1924 0.1845 0.1845 0.1748 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.98585907
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400013.31611729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39465241
PAW double counting = 62090.70050942 -60467.33047520
entropy T*S EENTRO = -0.01837381
eigenvalues EBANDS = -2591.63862696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35867241 eV
energy without entropy = -412.34029860 energy(sigma->0) = -412.35254780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.2231652E+00 (-0.1086588E-03)
number of electron 674.0000008 magnetization 18.9587067
augmentation part 199.9628650 magnetization 15.1256232
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.694860 electrons x Angstroem
Tr[quadrupol] -14400.418734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014125 eV
added-field ion interaction 78.800235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53505E+00 rms(broyden)= 0.53505E+00
rms(prec ) = 0.54901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
5.4345 2.3634 2.1937 2.1937 1.4391 1.4391 0.8204 0.8204 0.7241 0.7241
0.6398 0.6398 0.6705 0.5238 0.5238 0.3939 0.3939 0.1241 0.3084 0.3084
0.2459 0.2459 0.2467 0.1923 0.1845 0.1845 0.1751 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.43830440
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400012.23185541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16845333
PAW double counting = 62090.65604433 -60467.26766045
entropy T*S EENTRO = -0.01951774
eigenvalues EBANDS = -2593.18950603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58183763 eV
energy without entropy = -412.56231989 energy(sigma->0) = -412.57533172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11882
total energy-change (2. order) :-0.5442786E-01 (-0.5184823E-03)
number of electron 674.0000008 magnetization 10.1677453
augmentation part 199.9624085 magnetization 6.7756703
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.680154 electrons x Angstroem
Tr[quadrupol] -14400.582683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013534 eV
added-field ion interaction 77.132490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53603E+00 rms(broyden)= 0.53603E+00
rms(prec ) = 0.55243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
7.6524 4.2023 4.2023 2.3696 1.4822 1.4822 1.0054 1.0054 0.7642 0.7642
0.7414 0.6415 0.6415 0.5221 0.5221 0.3947 0.3947 0.1241 0.3081 0.3081
0.2469 0.2469 0.2638 0.2584 0.1923 0.1845 0.1845 0.1752 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.77115152
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400013.30049361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12341143
PAW double counting = 62088.10013164 -60464.76710209
entropy T*S EENTRO = -0.01523344
eigenvalues EBANDS = -2590.41203087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63626549 eV
energy without entropy = -412.62103205 energy(sigma->0) = -412.63118768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17833
total energy-change (2. order) : 0.1374649E+00 (-0.3465071E-01)
number of electron 674.0000008 magnetization 5.2193460
augmentation part 199.9969848 magnetization 3.7276557
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.567800 electrons x Angstroem
Tr[quadrupol] -14401.377637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009432 eV
added-field ion interaction 62.696934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48893E+00 rms(broyden)= 0.48892E+00
rms(prec ) = 0.55656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
11.4869 3.6850 3.6850 2.1828 1.5448 1.5448 0.9782 0.9782 0.8070 0.7379
0.7379 0.6413 0.6413 0.5632 0.5632 0.3948 0.3948 0.4217 0.1241 0.3068
0.3068 0.2678 0.2465 0.2465 0.2458 0.1923 0.1845 0.1845 0.1748 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.33969773
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400012.36649585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46300517
PAW double counting = 62027.65626918 -60404.47084393
entropy T*S EENTRO = 0.01060244
eigenvalues EBANDS = -2576.99493527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49880059 eV
energy without entropy = -412.50940303 energy(sigma->0) = -412.50233474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17598
total energy-change (2. order) :-0.8417977E+00 (-0.2750502E-01)
number of electron 674.0000008 magnetization 6.4421832
augmentation part 199.9922484 magnetization 5.8944685
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.334689 electrons x Angstroem
Tr[quadrupol] -14402.454568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003277 eV
added-field ion interaction 21.977900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45255E+00 rms(broyden)= 0.45254E+00
rms(prec ) = 0.50337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
12.2490 3.3409 3.3409 2.1067 1.6193 1.6193 1.0033 1.0033 0.7845 0.7845
0.6384 0.6384 0.7517 0.6509 0.6509 0.3956 0.3956 0.4423 0.1241 0.3182
0.3182 0.3163 0.2463 0.2463 0.2422 0.2422 0.1923 0.1845 0.1845 0.1749
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.62681834
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400042.38324062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83364986
PAW double counting = 62032.82387606 -60410.05111913
entropy T*S EENTRO = 0.00808461
eigenvalues EBANDS = -2506.06256735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.34059829 eV
energy without entropy = -413.34868290 energy(sigma->0) = -413.34329316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16875
total energy-change (2. order) :-0.1002886E+01 (-0.8938551E-02)
number of electron 674.0000008 magnetization 7.5104618
augmentation part 199.9563895 magnetization 6.5817083
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.252402 electrons x Angstroem
Tr[quadrupol] -14403.365586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction 10.549856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37142E+00 rms(broyden)= 0.37141E+00
rms(prec ) = 0.39111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
13.0334 3.3753 3.3753 2.0979 1.7337 1.7337 1.0876 1.0876 0.8387 0.8387
0.7528 0.7528 0.6400 0.6400 0.5827 0.5003 0.5003 0.3950 0.3950 0.1241
0.3103 0.3103 0.2647 0.2463 0.2463 0.2501 0.1923 0.1846 0.1846 0.1743
0.1743 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.20018748
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400066.55842044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89670999
PAW double counting = 62066.26004204 -60443.68209570
entropy T*S EENTRO = 0.00547143
eigenvalues EBANDS = -2470.32927926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34348453 eV
energy without entropy = -414.34895596 energy(sigma->0) = -414.34530834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17085
total energy-change (2. order) :-0.1274158E+01 (-0.9870487E-02)
number of electron 674.0000008 magnetization 5.9246285
augmentation part 199.9434233 magnetization 4.7820419
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.198862 electrons x Angstroem
Tr[quadrupol] -14405.300183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001157 eV
added-field ion interaction 13.651923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39900E+00 rms(broyden)= 0.39899E+00
rms(prec ) = 0.46421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
14.8071 3.5739 3.5739 2.1084 1.7923 1.7923 1.0396 1.0396 1.0185 1.0185
0.7164 0.7164 0.6413 0.6413 0.5565 0.5565 0.5416 0.3945 0.3945 0.3606
0.1241 0.3037 0.3037 0.2461 0.2461 0.2555 0.2470 0.1923 0.1845 0.1845
0.1749 0.1749 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.30296120
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400085.38000688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69754645
PAW double counting = 62078.92657846 -60456.54130643
entropy T*S EENTRO = 0.00958186
eigenvalues EBANDS = -2454.49689714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61764256 eV
energy without entropy = -415.62722441 energy(sigma->0) = -415.62083651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16451
total energy-change (2. order) :-0.4534049E+00 (-0.8506472E-02)
number of electron 674.0000008 magnetization 3.8502368
augmentation part 199.9899126 magnetization 2.9170341
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.049361 electrons x Angstroem
Tr[quadrupol] -14406.253521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 2.210465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35194E+00 rms(broyden)= 0.35194E+00
rms(prec ) = 0.41667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
17.3803 3.5247 3.5247 1.9431 1.8984 1.8984 1.2115 1.2115 0.9987 0.9987
0.7505 0.7505 0.6391 0.6391 0.6112 0.6112 0.5725 0.4720 0.3951 0.3951
0.1241 0.3177 0.3016 0.3016 0.2464 0.2464 0.2496 0.2461 0.1923 0.1845
0.1845 0.1749 0.1749 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86258851
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400090.12071370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10767731
PAW double counting = 62065.86886471 -60443.80592294
entropy T*S EENTRO = 0.00725684
eigenvalues EBANDS = -2437.85469808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07104741 eV
energy without entropy = -416.07830425 energy(sigma->0) = -416.07346636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15660
total energy-change (2. order) :-0.1321185E+00 (-0.3691586E-02)
number of electron 674.0000008 magnetization 2.3087315
augmentation part 200.0537323 magnetization 1.7879481
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.023972 electrons x Angstroem
Tr[quadrupol] -14407.015076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.574164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31184E+00 rms(broyden)= 0.31184E+00
rms(prec ) = 0.37502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
19.1719 3.4144 3.4144 2.1477 2.1477 1.5197 1.3525 1.3525 1.0020 1.0020
0.7697 0.7697 0.6387 0.6387 0.6393 0.6393 0.6055 0.4802 0.3952 0.3952
0.1241 0.3484 0.3113 0.3113 0.2634 0.2451 0.2451 0.2493 0.2387 0.1923
0.1845 0.1845 0.1748 0.1748 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22634244
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400078.83537941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77123763
PAW double counting = 62072.86144755 -60451.24253710
entropy T*S EENTRO = 0.00555655
eigenvalues EBANDS = -2447.85373347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20316587 eV
energy without entropy = -416.20872242 energy(sigma->0) = -416.20501805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14941
total energy-change (2. order) :-0.1285740E+00 (-0.2153341E-02)
number of electron 674.0000008 magnetization 1.9357856
augmentation part 200.1102416 magnetization 1.7195913
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.023223 electrons x Angstroem
Tr[quadrupol] -14407.194924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.732861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28943E+00 rms(broyden)= 0.28943E+00
rms(prec ) = 0.35694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
19.7924 3.3895 3.3895 2.2323 2.2323 1.4498 1.4498 1.4050 0.9887 0.9887
0.7931 0.7931 0.6386 0.6386 0.6437 0.6437 0.6197 0.4663 0.4663 0.3949
0.3949 0.3317 0.1241 0.3131 0.2868 0.2575 0.2461 0.2461 0.2453 0.2009
0.1923 0.1845 0.1845 0.1748 0.1748 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38504032
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400064.43207562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47213443
PAW double counting = 62088.67870473 -60467.46380862
entropy T*S EENTRO = 0.00449574
eigenvalues EBANDS = -2461.84013077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33173986 eV
energy without entropy = -416.33623560 energy(sigma->0) = -416.33323844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13018
total energy-change (2. order) :-0.7698282E-01 (-0.7831223E-03)
number of electron 674.0000008 magnetization 1.9375228
augmentation part 200.1301675 magnetization 1.7862604
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.036643 electrons x Angstroem
Tr[quadrupol] -14407.017011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.843502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26345E+00 rms(broyden)= 0.26345E+00
rms(prec ) = 0.32692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
20.1993 3.3851 3.3851 2.2897 2.2897 1.5812 1.5812 1.3678 0.9670 0.9670
0.8404 0.8404 0.6396 0.6396 0.7026 0.7026 0.5955 0.5284 0.5284 0.3948
0.3948 0.3563 0.1241 0.3011 0.3011 0.2752 0.2469 0.2469 0.2455 0.2398
0.1923 0.1845 0.1845 0.1748 0.1748 0.1730 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49565774
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400053.19853151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30771194
PAW double counting = 62096.72521836 -60475.65438315
entropy T*S EENTRO = 0.00313204
eigenvalues EBANDS = -2473.95142803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40872268 eV
energy without entropy = -416.41185472 energy(sigma->0) = -416.40976669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13044
total energy-change (2. order) :-0.1330690E+00 (-0.8514093E-03)
number of electron 674.0000008 magnetization 2.3613556
augmentation part 200.1495473 magnetization 2.1828178
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.059441 electrons x Angstroem
Tr[quadrupol] -14406.426077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 4.612724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21502E+00 rms(broyden)= 0.21502E+00
rms(prec ) = 0.26165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
20.4919 3.3853 3.3853 2.3240 2.3240 1.7568 1.7568 1.3708 0.9755 0.9755
0.9364 0.9364 0.7451 0.7451 0.6401 0.6401 0.5810 0.5810 0.5362 0.3950
0.3950 0.4379 0.1241 0.3202 0.3055 0.3055 0.2460 0.2460 0.2565 0.2530
0.2363 0.1923 0.1845 0.1845 0.1749 0.1749 0.1670 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.26481545
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400033.87453376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03656202
PAW double counting = 62103.32898689 -60482.37934032
entropy T*S EENTRO = 0.00337819
eigenvalues EBANDS = -2494.78556007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54179165 eV
energy without entropy = -416.54516983 energy(sigma->0) = -416.54291771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13452
total energy-change (2. order) :-0.1707500E+00 (-0.1107832E-02)
number of electron 674.0000008 magnetization 2.5065099
augmentation part 200.1686822 magnetization 2.1975144
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.099977 electrons x Angstroem
Tr[quadrupol] -14405.583071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 7.758292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17175E+00 rms(broyden)= 0.17175E+00
rms(prec ) = 0.20364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
20.7519 3.3519 3.3519 2.3210 2.3210 1.8029 1.8029 1.4050 0.9924 0.9924
0.9894 0.9894 0.7453 0.7453 0.6399 0.6399 0.5831 0.5831 0.5279 0.3954
0.3954 0.3908 0.3908 0.3550 0.1241 0.3065 0.2870 0.2659 0.2465 0.2465
0.2470 0.2325 0.1923 0.1845 0.1845 0.1748 0.1748 0.1667 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41019495
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -400008.85789627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70202866
PAW double counting = 62104.95283822 -60484.07740195
entropy T*S EENTRO = 0.00298105
eigenvalues EBANDS = -2522.70918627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71254168 eV
energy without entropy = -416.71552273 energy(sigma->0) = -416.71353536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.8772286E-01 (-0.3572079E-03)
number of electron 674.0000008 magnetization 2.2460587
augmentation part 200.1768920 magnetization 1.8836978
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.131561 electrons x Angstroem
Tr[quadrupol] -14405.022958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction 9.816739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15567E+00 rms(broyden)= 0.15567E+00
rms(prec ) = 0.18636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
21.2991 3.2587 3.2587 2.4651 2.2989 1.8771 1.8771 1.3903 1.1488 1.1488
0.9934 0.9934 0.7676 0.7676 0.6390 0.6390 0.6651 0.6651 0.5499 0.5499
0.4981 0.3949 0.3949 0.3598 0.1241 0.3062 0.3062 0.2985 0.2462 0.2462
0.2567 0.2506 0.2337 0.1923 0.1845 0.1845 0.1748 0.1748 0.1669 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.46842791
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399993.49398639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52296079
PAW double counting = 62101.88158685 -60481.01231028
entropy T*S EENTRO = 0.00307753
eigenvalues EBANDS = -2540.03392088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80026454 eV
energy without entropy = -416.80334207 energy(sigma->0) = -416.80129039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12231
total energy-change (2. order) :-0.9329041E-01 (-0.5819061E-03)
number of electron 674.0000008 magnetization 1.9224178
augmentation part 200.1957761 magnetization 1.5973254
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.181356 electrons x Angstroem
Tr[quadrupol] -14404.166712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction 12.991221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12063E+00 rms(broyden)= 0.12062E+00
rms(prec ) = 0.14150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
21.5717 3.1913 3.1913 2.8235 2.1031 2.1031 2.0494 1.3846 1.2618 1.2618
0.9764 0.9764 0.7935 0.7935 0.6394 0.6394 0.7162 0.7162 0.5670 0.5670
0.4829 0.3950 0.3950 0.4103 0.1241 0.3200 0.3073 0.3073 0.2775 0.2463
0.2463 0.2603 0.2476 0.2330 0.1923 0.1845 0.1845 0.1748 0.1748 0.1668
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64245411
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399971.55349213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30201058
PAW double counting = 62100.08729113 -60479.27445301
entropy T*S EENTRO = 0.00297185
eigenvalues EBANDS = -2564.96423741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89355495 eV
energy without entropy = -416.89652681 energy(sigma->0) = -416.89454557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) :-0.1144486E+00 (-0.7157479E-03)
number of electron 674.0000008 magnetization 1.5253878
augmentation part 200.2154761 magnetization 1.2520407
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.241024 electrons x Angstroem
Tr[quadrupol] -14403.073772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001699 eV
added-field ion interaction 16.546396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82747E-01 rms(broyden)= 0.82745E-01
rms(prec ) = 0.89548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
21.6311 3.1264 3.1264 3.0317 2.6754 2.6754 1.6155 1.6155 1.3112 1.3112
0.9683 0.9683 0.8201 0.8201 0.7645 0.7645 0.6395 0.6395 0.6237 0.6237
0.5074 0.5074 0.3950 0.3950 0.3581 0.1241 0.3146 0.3037 0.3037 0.2647
0.2463 0.2463 0.2487 0.2487 0.2338 0.1923 0.1845 0.1845 0.1748 0.1748
0.1668 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19689120
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399945.61859136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04704315
PAW double counting = 62099.35552601 -60478.60392861
entropy T*S EENTRO = 0.00238476
eigenvalues EBANDS = -2594.25122863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00800354 eV
energy without entropy = -417.01038830 energy(sigma->0) = -417.00879846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12405
total energy-change (2. order) :-0.1070174E+00 (-0.6488610E-03)
number of electron 674.0000008 magnetization 0.7866134
augmentation part 200.2234398 magnetization 0.5868700
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.301469 electrons x Angstroem
Tr[quadrupol] -14401.764682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002659 eV
added-field ion interaction 18.897025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68881E-01 rms(broyden)= 0.68879E-01
rms(prec ) = 0.73152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
22.0239 3.1184 3.1184 3.0728 3.0186 3.0186 1.6422 1.6422 1.3721 1.3721
0.9629 0.9629 0.8726 0.8726 0.7757 0.7757 0.6396 0.6396 0.6575 0.6575
0.5248 0.5248 0.4579 0.3950 0.3950 0.3602 0.1241 0.3104 0.3104 0.2959
0.2462 0.2462 0.2615 0.2519 0.2455 0.2333 0.1923 0.1845 0.1845 0.1748
0.1748 0.1668 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.54656119
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399919.32879201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81407657
PAW double counting = 62097.57877702 -60476.82771251
entropy T*S EENTRO = 0.00198110
eigenvalues EBANDS = -2622.76381224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11502095 eV
energy without entropy = -417.11700205 energy(sigma->0) = -417.11568132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.5369561E-01 (-0.3884012E-03)
number of electron 674.0000008 magnetization 0.1955433
augmentation part 200.2224541 magnetization 0.1487176
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.329525 electrons x Angstroem
Tr[quadrupol] -14400.912624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003177 eV
added-field ion interaction 16.722922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52190E-01 rms(broyden)= 0.52188E-01
rms(prec ) = 0.55820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
22.6132 4.3286 3.1372 3.1372 2.6403 2.6403 2.3673 1.5215 1.5215 0.9655
0.9655 1.0616 1.0616 0.8731 0.8731 0.7789 0.7789 0.6395 0.6395 0.6930
0.5888 0.5888 0.4733 0.3950 0.3950 0.3786 0.1241 0.3417 0.3088 0.3088
0.2960 0.2463 0.2463 0.2610 0.2502 0.2440 0.2336 0.1923 0.1845 0.1845
0.1748 0.1748 0.1668 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.37194038
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399906.81181011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70214126
PAW double counting = 62098.09444815 -60477.33631489
entropy T*S EENTRO = 0.00175124
eigenvalues EBANDS = -2633.05477252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16871656 eV
energy without entropy = -417.17046779 energy(sigma->0) = -417.16930030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12464
total energy-change (2. order) :-0.1251181E+00 (-0.8680331E-03)
number of electron 674.0000008 magnetization 0.2488408
augmentation part 200.2235230 magnetization 0.3088886
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.330017 electrons x Angstroem
Tr[quadrupol] -14400.074770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003186 eV
added-field ion interaction 10.840048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44111E-01 rms(broyden)= 0.44109E-01
rms(prec ) = 0.51902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
22.5987 3.8529 2.9966 2.9966 2.1427 2.0524 2.0524 1.5010 1.5010 0.9796
0.9796 0.8185 0.8185 0.8314 0.8314 0.5519 0.5519 0.5929 0.5929 0.5243
0.5243 0.0944 0.3828 0.3739 0.3216 0.3008 0.2927 0.1642 0.1669 0.1725
0.1804 0.1864 0.1864 0.2010 0.2706 0.2598 0.2334 0.2531 0.2425 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.48905650
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399896.03069106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51464743
PAW double counting = 62109.86121078 -60489.20549206
entropy T*S EENTRO = 0.00159749
eigenvalues EBANDS = -2637.78806366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29383465 eV
energy without entropy = -417.29543214 energy(sigma->0) = -417.29436714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12436
total energy-change (2. order) :-0.5236496E-01 (-0.6569623E-03)
number of electron 674.0000008 magnetization 0.4678690
augmentation part 200.2061435 magnetization 0.5020251
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.285422 electrons x Angstroem
Tr[quadrupol] -14400.225626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002383 eV
added-field ion interaction 8.523657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40460E-01 rms(broyden)= 0.40458E-01
rms(prec ) = 0.51272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
22.3416 4.9613 2.9973 2.9973 2.7429 1.9357 1.9357 1.4420 1.4420 0.9770
0.9770 0.9218 0.9218 0.8145 0.8145 0.5644 0.5644 0.5924 0.5924 0.5389
0.5389 0.0927 0.3816 0.3816 0.3461 0.1641 0.1669 0.1724 0.1803 0.1868
0.1868 0.2007 0.3030 0.3030 0.2868 0.2688 0.2598 0.2333 0.2533 0.2428
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.17346829
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399904.89866241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50478415
PAW double counting = 62106.50230974 -60485.74832848
entropy T*S EENTRO = 0.00170432
eigenvalues EBANDS = -2626.74537516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34619961 eV
energy without entropy = -417.34790392 energy(sigma->0) = -417.34676771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.3015389E-01 (-0.3457595E-03)
number of electron 674.0000008 magnetization 0.2352685
augmentation part 200.1961327 magnetization 0.2049251
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.277620 electrons x Angstroem
Tr[quadrupol] -14399.899134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002255 eV
added-field ion interaction 6.634031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35101E-01 rms(broyden)= 0.35101E-01
rms(prec ) = 0.46573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
22.5436 5.6569 2.9870 2.9870 2.8386 1.9581 1.9581 1.4196 1.4196 0.9855
0.9855 1.0456 1.0456 0.8196 0.8196 0.5646 0.5646 0.5911 0.5911 0.5435
0.5435 0.5367 0.0939 0.3986 0.3643 0.3291 0.1642 0.1669 0.1724 0.1803
0.1864 0.1864 0.2005 0.3037 0.2920 0.2691 0.2751 0.2595 0.2533 0.2442
0.2424 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28397109
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399903.05699705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46128172
PAW double counting = 62108.76734089 -60487.98904831
entropy T*S EENTRO = 0.00158830
eigenvalues EBANDS = -2626.70839006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37635350 eV
energy without entropy = -417.37794180 energy(sigma->0) = -417.37688293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.5873811E-01 (-0.2411814E-03)
number of electron 674.0000008 magnetization -0.2611758
augmentation part 200.1913364 magnetization -0.2515545
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.264472 electrons x Angstroem
Tr[quadrupol] -14399.800725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002046 eV
added-field ion interaction 5.530771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26537E-01 rms(broyden)= 0.26536E-01
rms(prec ) = 0.34584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
22.9224 6.5375 2.9835 2.9835 2.9462 1.9691 1.9691 1.5642 1.5642 1.1723
1.1723 0.9894 0.9894 0.8107 0.8107 0.5543 0.5543 0.6008 0.6008 0.5964
0.5964 0.5416 0.0936 0.4172 0.3720 0.3720 0.3210 0.3015 0.2922 0.1642
0.1669 0.1724 0.1803 0.1864 0.1864 0.2008 0.2690 0.2632 0.2335 0.2568
0.2527 0.2425 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.18091981
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399903.66703564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38860058
PAW double counting = 62109.39151648 -60488.62598685
entropy T*S EENTRO = 0.00168466
eigenvalues EBANDS = -2624.96869059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43509161 eV
energy without entropy = -417.43677626 energy(sigma->0) = -417.43565316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12435
total energy-change (2. order) :-0.5230165E-01 (-0.4910010E-03)
number of electron 674.0000008 magnetization -0.1335134
augmentation part 200.1896798 magnetization -0.0315217
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.224949 electrons x Angstroem
Tr[quadrupol] -14400.437155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction 14.771638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26708E-01 rms(broyden)= 0.26707E-01
rms(prec ) = 0.30635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
22.8292 7.8644 2.9706 2.9706 2.9763 2.0545 2.0545 1.6746 1.6746 1.1639
1.1639 0.9889 0.9889 0.8166 0.8166 0.7625 0.5760 0.5760 0.5900 0.5900
0.5628 0.5333 0.5333 0.0943 0.4022 0.3673 0.3434 0.1641 0.1669 0.1725
0.1801 0.1864 0.1864 0.2009 0.3132 0.2984 0.2926 0.2696 0.2334 0.2603
0.2424 0.2440 0.2525 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.42235214
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399907.62318990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32486966
PAW double counting = 62108.25520162 -60487.52710261
entropy T*S EENTRO = 0.00175412
eigenvalues EBANDS = -2630.20517823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48739326 eV
energy without entropy = -417.48914738 energy(sigma->0) = -417.48797797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11756
total energy-change (2. order) :-0.5439715E-01 (-0.2614388E-03)
number of electron 674.0000008 magnetization -0.0143341
augmentation part 200.1874798 magnetization 0.0439994
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.191379 electrons x Angstroem
Tr[quadrupol] -14400.762798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001071 eV
added-field ion interaction 17.135258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18616E-01 rms(broyden)= 0.18615E-01
rms(prec ) = 0.23170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
16.4629 6.5023 2.9382 2.9382 2.4741 1.6738 1.6738 1.4979 1.4979 0.9661
0.9661 0.8575 0.8575 0.6874 0.6874 0.7086 0.7086 0.5646 0.5646 0.5827
0.4680 0.4150 0.1072 0.3757 0.3371 0.3087 0.2965 0.2916 0.1639 0.1669
0.1751 0.1697 0.2113 0.1882 0.1940 0.2610 0.2343 0.2508 0.2432 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.78638172
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399911.35642146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27149283
PAW double counting = 62106.01034050 -60485.27579115
entropy T*S EENTRO = 0.00168141
eigenvalues EBANDS = -2628.84337420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54179042 eV
energy without entropy = -417.54347183 energy(sigma->0) = -417.54235089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.1338729E-01 (-0.9755964E-04)
number of electron 674.0000008 magnetization 0.1243635
augmentation part 200.1889471 magnetization 0.1515300
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.172582 electrons x Angstroem
Tr[quadrupol] -14401.183082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000871 eV
added-field ion interaction 18.026812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16312E-01 rms(broyden)= 0.16311E-01
rms(prec ) = 0.20525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
16.5772 8.2847 3.0402 3.0402 2.4446 1.7037 1.7037 1.5030 1.5030 1.1264
1.1264 0.8568 0.8568 0.8758 0.8758 0.5658 0.5658 0.6233 0.6233 0.5747
0.4699 0.0721 0.4072 0.3913 0.3582 0.3212 0.3009 0.2929 0.2929 0.2161
0.2612 0.2341 0.2470 0.2470 0.2430 0.1875 0.1875 0.1751 0.1640 0.1669
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.67813614
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399917.86541405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27855734
PAW double counting = 62104.37511759 -60483.64016692
entropy T*S EENTRO = 0.00176981
eigenvalues EBANDS = -2623.24707755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55517771 eV
energy without entropy = -417.55694751 energy(sigma->0) = -417.55576764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.5170617E-01 (-0.1373398E-03)
number of electron 674.0000008 magnetization -0.0105769
augmentation part 200.1867070 magnetization -0.0273353
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.152784 electrons x Angstroem
Tr[quadrupol] -14401.184142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000683 eV
added-field ion interaction 16.870526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10293E-01 rms(broyden)= 0.10292E-01
rms(prec ) = 0.11266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
16.6083 9.2285 3.0549 3.0549 2.4615 1.7369 1.7369 1.4991 1.4991 1.2113
1.2113 0.8929 0.8929 0.9388 0.9388 0.5810 0.5810 0.6306 0.6306 0.5724
0.4945 0.4732 0.0802 0.4019 0.3857 0.3498 0.3196 0.1640 0.1668 0.1715
0.1755 0.1878 0.1919 0.2068 0.3017 0.2877 0.2728 0.2618 0.2341 0.2473
0.2473 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.52203841
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399918.93927968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21815632
PAW double counting = 62100.29196962 -60479.53437685
entropy T*S EENTRO = 0.00162376
eigenvalues EBANDS = -2621.03091540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60688388 eV
energy without entropy = -417.60850764 energy(sigma->0) = -417.60742513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.3045053E-01 (-0.2768123E-04)
number of electron 674.0000008 magnetization -0.0022727
augmentation part 200.1878465 magnetization 0.0078614
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.143218 electrons x Angstroem
Tr[quadrupol] -14401.190539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 15.814279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64423E-02 rms(broyden)= 0.64419E-02
rms(prec ) = 0.67726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
16.3898 10.0494 3.0585 3.0585 2.4794 2.4794 1.5722 1.5722 1.4446 1.4180
1.0634 1.0634 0.8671 0.8671 0.7716 0.6307 0.6307 0.6562 0.6562 0.6315
0.5853 0.4738 0.0867 0.4165 0.3762 0.3762 0.3351 0.1641 0.1668 0.1714
0.1749 0.1877 0.1926 0.2076 0.3074 0.3019 0.2903 0.2341 0.2664 0.2620
0.2430 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.46587348
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399919.91618331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18784761
PAW double counting = 62098.64187260 -60477.88195405
entropy T*S EENTRO = 0.00173006
eigenvalues EBANDS = -2619.00042074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63733440 eV
energy without entropy = -417.63906447 energy(sigma->0) = -417.63791109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) :-0.2236039E-01 (-0.2166983E-04)
number of electron 674.0000008 magnetization 0.0282673
augmentation part 200.1879501 magnetization 0.0332619
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.135927 electrons x Angstroem
Tr[quadrupol] -14401.210178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction 15.009210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49795E-02 rms(broyden)= 0.49792E-02
rms(prec ) = 0.54343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
16.2868 10.7030 3.0789 3.0789 2.7107 2.5247 1.4997 1.4997 1.4882 1.4882
1.0458 1.0458 0.8463 0.8463 0.8254 0.8254 0.6897 0.6897 0.6359 0.6359
0.5797 0.5134 0.4729 0.0867 0.3969 0.3900 0.3577 0.3213 0.1639 0.1668
0.1707 0.1742 0.1877 0.1926 0.2060 0.3000 0.3000 0.2935 0.2339 0.2617
0.2617 0.2430 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.66086488
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399921.07057356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16754918
PAW double counting = 62097.36415734 -60476.59622866
entropy T*S EENTRO = 0.00174584
eigenvalues EBANDS = -2617.05110976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65969479 eV
energy without entropy = -417.66144063 energy(sigma->0) = -417.66027674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9190
total energy-change (2. order) :-0.6738516E-02 (-0.9560303E-05)
number of electron 674.0000008 magnetization 0.0322879
augmentation part 200.1877032 magnetization 0.0291837
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.132401 electrons x Angstroem
Tr[quadrupol] -14401.204962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction 14.619792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53849E-02 rms(broyden)= 0.53847E-02
rms(prec ) = 0.67459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
11.8686 3.8976 2.5479 2.5479 2.4316 2.4316 1.7546 1.1734 1.1734 0.9415
0.9415 1.1653 1.0684 0.8549 0.8549 0.5522 0.5522 0.6056 0.5613 0.5613
0.0789 0.4976 0.3768 0.3647 0.1642 0.1667 0.1733 0.1872 0.1896 0.3332
0.3208 0.3056 0.2960 0.2845 0.2327 0.2593 0.2593 0.2426 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.27147442
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399921.58718831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16165843
PAW double counting = 62097.58078308 -60476.81161739
entropy T*S EENTRO = 0.00172970
eigenvalues EBANDS = -2616.14717318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66643331 eV
energy without entropy = -417.66816301 energy(sigma->0) = -417.66700988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8942
total energy-change (2. order) : 0.5089376E-02 (-0.1110620E-04)
number of electron 674.0000008 magnetization -0.0418865
augmentation part 200.1878554 magnetization -0.0415205
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.134775 electrons x Angstroem
Tr[quadrupol] -14401.246561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction 14.882006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34295E-02 rms(broyden)= 0.34292E-02
rms(prec ) = 0.42067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
13.0530 5.9473 2.2874 2.2874 2.7567 2.4125 1.7841 1.3348 1.2311 1.2311
0.9497 0.9497 0.9328 0.8576 0.8576 0.6578 0.5781 0.5781 0.5957 0.5522
0.5522 0.0808 0.4000 0.1641 0.1667 0.1731 0.1888 0.1864 0.3575 0.3489
0.3311 0.3102 0.2944 0.2944 0.2815 0.2324 0.2608 0.2540 0.2459 0.2459
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.53366932
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.23376407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17532979
PAW double counting = 62099.08731495 -60478.32616449
entropy T*S EENTRO = 0.00171314
eigenvalues EBANDS = -2615.76334251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66134393 eV
energy without entropy = -417.66305707 energy(sigma->0) = -417.66191498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7790
total energy-change (2. order) :-0.6449960E-02 (-0.4044225E-05)
number of electron 674.0000008 magnetization -0.0077444
augmentation part 200.1888980 magnetization 0.0066725
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.130477 electrons x Angstroem
Tr[quadrupol] -14401.253510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction 14.407433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34292E-02 rms(broyden)= 0.34291E-02
rms(prec ) = 0.35609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
12.9613 6.4988 2.4005 2.4005 2.7564 2.4195 1.7586 1.3887 1.3887 1.3836
0.9260 0.9260 0.9541 0.9541 0.8079 0.8079 0.5445 0.5445 0.5950 0.5793
0.5793 0.0762 0.5032 0.3684 0.1641 0.1666 0.1737 0.1870 0.1870 0.3539
0.3389 0.3123 0.3123 0.2977 0.2977 0.2195 0.2724 0.2610 0.2362 0.2482
0.2433 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.05912950
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.73006029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16780735
PAW double counting = 62099.07186652 -60478.31560884
entropy T*S EENTRO = 0.00178042
eigenvalues EBANDS = -2614.78660849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66779389 eV
energy without entropy = -417.66957431 energy(sigma->0) = -417.66838736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) :-0.1399579E-02 (-0.2475507E-05)
number of electron 674.0000008 magnetization 0.0060332
augmentation part 200.1888574 magnetization 0.0113868
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.130186 electrons x Angstroem
Tr[quadrupol] -14401.223649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction 13.986869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15916E-02 rms(broyden)= 0.15914E-02
rms(prec ) = 0.17988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
13.0881 6.5859 2.4567 2.4567 2.7750 2.3836 1.8401 1.8401 1.3050 1.3050
0.9184 0.9184 0.9744 0.9744 0.7799 0.7799 0.6464 0.6464 0.0749 0.5902
0.5504 0.5504 0.4847 0.4847 0.3667 0.3667 0.1641 0.1666 0.1737 0.1870
0.1870 0.3326 0.2131 0.3116 0.3060 0.2946 0.2946 0.2694 0.2603 0.2351
0.2480 0.2469 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.63856774
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.89676899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16723475
PAW double counting = 62099.75930168 -60479.00283916
entropy T*S EENTRO = 0.00173688
eigenvalues EBANDS = -2614.20032631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66919347 eV
energy without entropy = -417.67093035 energy(sigma->0) = -417.66977243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6508
total energy-change (2. order) :-0.4336875E-03 (-0.9100482E-06)
number of electron 674.0000008 magnetization 0.0016890
augmentation part 200.1886676 magnetization 0.0038327
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.130179 electrons x Angstroem
Tr[quadrupol] -14401.215044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction 13.986086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12764E-02 rms(broyden)= 0.12762E-02
rms(prec ) = 0.13895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
13.0573 7.1313 2.5407 2.5407 2.6973 2.3797 2.2175 1.6751 1.2651 1.1580
1.1580 0.9187 0.9187 1.1153 0.8911 0.8111 0.8111 0.6536 0.5981 0.5091
0.5091 0.5562 0.5374 0.0747 0.3858 0.3567 0.3567 0.3314 0.1641 0.1666
0.1735 0.1868 0.1868 0.2070 0.3083 0.2964 0.2924 0.2811 0.2683 0.2604
0.2341 0.2431 0.2480 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.63778480
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.96195520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16823237
PAW double counting = 62100.21513540 -60479.45786636
entropy T*S EENTRO = 0.00173944
eigenvalues EBANDS = -2614.13659754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66962716 eV
energy without entropy = -417.67136660 energy(sigma->0) = -417.67020697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6340
total energy-change (2. order) :-0.7185079E-03 (-0.5198522E-06)
number of electron 674.0000008 magnetization 0.0169601
augmentation part 200.1887378 magnetization 0.0192343
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.130341 electrons x Angstroem
Tr[quadrupol] -14401.188218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction 13.614581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12042E-02 rms(broyden)= 0.12040E-02
rms(prec ) = 0.14933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
7.0463 5.7691 2.1873 2.1873 2.3811 1.4680 1.4680 1.6405 1.6405 1.5454
0.9848 0.9848 0.8062 0.8062 0.7653 0.6437 0.6437 0.6931 0.6289 0.5461
0.0685 0.4851 0.3959 0.3959 0.3666 0.1733 0.1639 0.1665 0.1866 0.3338
0.2120 0.3122 0.2978 0.2840 0.2840 0.2740 0.2603 0.2343 0.2473 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.26627900
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.97985077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16785188
PAW double counting = 62100.14854319 -60479.38957773
entropy T*S EENTRO = 0.00174455
eigenvalues EBANDS = -2613.74923572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67034567 eV
energy without entropy = -417.67209022 energy(sigma->0) = -417.67092718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6574
total energy-change (2. order) :-0.3797298E-03 (-0.7350873E-06)
number of electron 674.0000008 magnetization 0.0153071
augmentation part 200.1887633 magnetization 0.0134779
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.130910 electrons x Angstroem
Tr[quadrupol] -14401.153280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 13.283394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77556E-03 rms(broyden)= 0.77523E-03
rms(prec ) = 0.86037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
7.4735 5.7565 2.2313 2.2313 2.3866 1.4651 1.4651 1.6604 1.6604 1.5440
0.9920 0.9920 0.7943 0.7943 0.7773 0.7773 0.6286 0.6286 0.6703 0.5524
0.5524 0.0669 0.4081 0.4081 0.3649 0.1639 0.1734 0.1664 0.1847 0.2081
0.3350 0.3178 0.3178 0.2969 0.2840 0.2840 0.2718 0.2603 0.2345 0.2470
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.93508800
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.83555501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16720846
PAW double counting = 62099.85732351 -60479.09522023
entropy T*S EENTRO = 0.00173999
eigenvalues EBANDS = -2613.56521006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67072540 eV
energy without entropy = -417.67246538 energy(sigma->0) = -417.67130539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5227
total energy-change (2. order) :-0.4278539E-03 (-0.4032817E-06)
number of electron 674.0000008 magnetization 0.0102499
augmentation part 200.1888130 magnetization 0.0081235
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.130558 electrons x Angstroem
Tr[quadrupol] -14401.150978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 13.247733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78251E-03 rms(broyden)= 0.78222E-03
rms(prec ) = 0.10289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
7.8450 5.7250 2.2133 2.2133 2.3097 2.3097 1.4790 1.4790 1.6712 1.5267
1.0554 1.0554 0.9992 0.8304 0.8304 0.7836 0.6556 0.6556 0.6715 0.5699
0.5602 0.0669 0.4750 0.3998 0.3998 0.3648 0.1734 0.1639 0.1662 0.1848
0.3350 0.1973 0.3147 0.2995 0.2930 0.2786 0.2786 0.2346 0.2410 0.2469
0.2598 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.89942938
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.88887892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16694920
PAW double counting = 62099.91509474 -60479.15349049
entropy T*S EENTRO = 0.00173447
eigenvalues EBANDS = -2613.47589156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67115325 eV
energy without entropy = -417.67288771 energy(sigma->0) = -417.67173140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5262
total energy-change (2. order) :-0.4371670E-03 (-0.5203415E-06)
number of electron 674.0000008 magnetization 0.0034654
augmentation part 200.1889135 magnetization 0.0018013
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.131114 electrons x Angstroem
Tr[quadrupol] -14401.112609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction 12.912946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43424E-03 rms(broyden)= 0.43372E-03
rms(prec ) = 0.49321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
8.5970 6.1512 2.4086 2.4086 2.2252 2.2252 1.4337 1.4337 1.6104 1.5658
1.2177 1.0384 1.0384 0.8363 0.8363 0.7861 0.6563 0.6563 0.6962 0.0634
0.5866 0.5491 0.5491 0.4354 0.4209 0.1639 0.1663 0.1735 0.1846 0.1973
0.3642 0.3440 0.3176 0.3135 0.3135 0.2949 0.2795 0.2728 0.2342 0.2403
0.2468 0.2599 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.56463856
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.69054988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16642696
PAW double counting = 62099.88679100 -60479.12441392
entropy T*S EENTRO = 0.00173456
eigenvalues EBANDS = -2613.34011764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67159042 eV
energy without entropy = -417.67332498 energy(sigma->0) = -417.67216860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.1917925E-03 (-0.2120888E-06)
number of electron 674.0000008 magnetization -0.0002919
augmentation part 200.1889657 magnetization -0.0006167
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.131033 electrons x Angstroem
Tr[quadrupol] -14401.106289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction 12.905015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33637E-03 rms(broyden)= 0.33573E-03
rms(prec ) = 0.38645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
9.7481 6.6174 2.6665 2.1519 2.1519 2.2699 1.4329 1.4329 1.6881 1.5231
1.3003 1.1318 1.1318 0.7985 0.7985 0.7902 0.7238 0.7238 0.7002 0.6045
0.6045 0.5550 0.0631 0.4389 0.4389 0.3867 0.3651 0.1638 0.1664 0.1730
0.1861 0.1974 0.2051 0.3317 0.3129 0.3129 0.2333 0.2964 0.2807 0.2685
0.2685 0.2603 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.55670805
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.63358433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16618439
PAW double counting = 62099.86215253 -60479.09979090
entropy T*S EENTRO = 0.00173422
eigenvalues EBANDS = -2613.38908610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67178221 eV
energy without entropy = -417.67351643 energy(sigma->0) = -417.67236028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3983
total energy-change (2. order) :-0.1040178E-03 (-0.1372489E-06)
number of electron 674.0000008 magnetization 0.0024906
augmentation part 200.1889942 magnetization 0.0028312
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.131264 electrons x Angstroem
Tr[quadrupol] -14401.081897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 12.536093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20022E-03 rms(broyden)= 0.19917E-03
rms(prec ) = 0.23087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
7.1552 5.8344 3.9322 2.0882 1.8313 1.8313 1.3747 1.3747 1.2729 1.1470
1.1470 0.8079 0.8079 0.9203 0.7628 0.6971 0.6616 0.6043 0.5438 0.5438
0.0852 0.5099 0.3884 0.3762 0.3762 0.1714 0.1663 0.1638 0.1925 0.1990
0.3287 0.3092 0.2992 0.2854 0.2331 0.2687 0.2643 0.2611 0.2462 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.18778388
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.58898636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16600158
PAW double counting = 62099.79793818 -60479.03538502
entropy T*S EENTRO = 0.00173882
eigenvalues EBANDS = -2613.06487724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67188623 eV
energy without entropy = -417.67362504 energy(sigma->0) = -417.67246583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5235
total energy-change (2. order) :-0.2549482E-04 (-0.2147840E-06)
number of electron 674.0000008 magnetization 0.0005272
augmentation part 200.1889849 magnetization 0.0000867
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.133959 electrons x Angstroem
Tr[quadrupol] -14400.761050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 6.398544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24376E-02 rms(broyden)= 0.24374E-02
rms(prec ) = 0.35692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
6.9351 6.1610 3.7002 2.2459 2.2459 1.7378 1.4117 1.4117 1.2896 1.1917
1.1917 0.9025 0.9025 0.9322 0.0132 0.7625 0.6987 0.5818 0.5818 0.6427
0.6075 0.5181 0.4156 0.3888 0.3715 0.3715 0.1714 0.1638 0.1662 0.1890
0.1989 0.3249 0.3091 0.2988 0.2329 0.2847 0.2462 0.2482 0.2687 0.2642
0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05021363
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.61247726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16617176
PAW double counting = 62099.80803111 -60479.04536224
entropy T*S EENTRO = 0.00174123
eigenvalues EBANDS = -2606.90412990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67191172 eV
energy without entropy = -417.67365296 energy(sigma->0) = -417.67249213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2617
total energy-change (2. order) :-0.6959424E-05 (-0.1469327E-07)
number of electron 674.0000008 magnetization 0.0005272
augmentation part 200.1889849 magnetization 0.0000867
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.134388 electrons x Angstroem
Tr[quadrupol] -14400.617074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction 3.612319 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26398537
Ewald energy TEWEN = 350073.91326662
-Hartree energ DENC = -399922.56303009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16610611
PAW double counting = 62099.79174044 -60479.02900257
entropy T*S EENTRO = 0.00174239
eigenvalues EBANDS = -2604.16736028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67191868 eV
energy without entropy = -417.67366108 energy(sigma->0) = -417.67249948
--------------------------------------------------------------------------------------------------------
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 -73.9696 2 -73.9666 3 -73.9715 4 -73.9631 5 -73.9695
6 -73.9483 7 -73.9665 8 -73.9692 9 -73.9475 10 -73.9642
11 -73.9640 12 -73.9641 13 -73.9493 14 -73.9606 15 -73.9651
16 -73.9526 17 -74.4743 18 -74.4694 19 -74.4773 20 -74.4621
21 -74.4711 22 -74.4643 23 -74.4695 24 -74.4439 25 -74.4763
26 -74.4803 27 -74.4627 28 -74.4482 29 -74.4895 30 -74.4798
31 -74.4434 32 -74.4837 33 -74.4519 34 -74.4365 35 -74.4696
36 -74.4514 37 -74.4454 38 -74.4527 39 -74.4535 40 -74.4468
41 -74.4535 42 -74.4634 43 -74.4620 44 -74.4545 45 -74.4537
46 -74.4583 47 -74.4558 48 -74.4451 49 -74.0094 50 -73.9192
51 -74.2200 52 -73.9288 53 -73.9351 54 -73.9512 55 -73.9294
56 -73.9633 57 -73.9222 58 -73.9294 59 -73.9454 60 -73.9576
61 -73.9611 62 -73.9441 63 -73.9685 64 -73.9587 65 -41.2354
66 -41.1071 67 -40.0491 68 -40.7226 69 -77.8083 70 -77.1919
71 -76.0482 72 -76.1131 73 -94.3239
E-fermi : -0.2895 XC(G=0): -5.1636 alpha+bet : -5.3784
Fermi energy: -0.2894789742
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.5880 1.00000
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403 4.5011 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65825
E6 (eV) : -19.8999
E8 (eV) : -17.7583
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385714.21328384932.81674************ -246.97373 271.99947 157.13249
Hartree395855.82851395242.36373************ -109.57818 186.89621 182.68384
E(xc) -2991.23193 -2991.88612 -3010.86827 -0.54384 0.31164 -0.18239
Local ************************799565.47950 328.85627 -452.90388 -348.52141
n-local 309.66298 308.89982 245.60255 -0.58507 0.35098 -0.76858
augment 3336.26566 3336.94333 3450.37446 1.23330 -0.72502 0.42851
Kinetic 9854.15546 9860.16970 10176.19249 27.49986 -6.20202 9.63075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63184 -39.56608 -26.57336 0.00279 -0.01744 -0.03528
-------------------------------------------------------------------------------------
Total -63.59280 -63.94510 4.20807 -0.08860 -0.29007 0.36794
in kB -32.94470 -33.12720 2.18002 -0.04590 -0.15027 0.19061
external pressure = -21.30 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.608E+00 -.409E+00 0.105E+04 -.610E+00 0.392E+00 -.105E+04 -.196E-02 0.129E-03 -.268E+00 -.126E-02 0.180E-03 0.150E+00
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0.570E+00 0.320E+01 0.106E+04 -.634E+00 -.318E+01 -.106E+04 0.215E-01 -.383E-02 -.260E+00 -.946E-03 -.155E-02 0.151E+00
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0.141E+01 0.110E+01 -.784E+03 -.144E+01 -.106E+01 0.783E+03 0.261E-01 -.374E-01 0.474E+00 0.107E-02 0.659E-03 0.152E+00
0.124E+01 -.136E+02 -.767E+03 -.130E+01 0.137E+02 0.766E+03 0.608E-01 -.333E-01 0.539E+00 -.268E-03 0.598E-03 0.152E+00
-.378E+01 0.436E+01 -.788E+03 0.377E+01 -.436E+01 0.787E+03 0.344E-02 0.830E-02 0.364E+00 0.176E-03 -.288E-03 0.152E+00
-.332E+02 0.234E+02 -.241E+04 0.336E+02 -.235E+02 0.241E+04 -.397E+00 0.136E+00 0.128E+01 -.883E-03 -.144E-03 0.509E-01
0.806E+01 0.763E+02 -.257E+04 -.791E+01 -.767E+02 0.257E+04 -.147E+00 0.359E+00 0.990E+00 -.147E-02 -.598E-03 0.480E-01
0.612E+02 0.291E+02 -.245E+04 -.615E+02 -.293E+02 0.245E+04 0.280E+00 0.222E+00 0.214E+01 -.169E-02 -.370E-03 0.438E-01
-.302E+02 0.550E+02 -.259E+04 0.302E+02 -.551E+02 0.259E+04 -.833E-02 0.558E-01 0.661E+00 0.308E-03 -.692E-03 0.476E-01
0.107E+02 -.829E+02 -.252E+04 -.106E+02 0.834E+02 0.252E+04 -.160E+00 -.454E+00 0.838E+00 -.985E-03 0.484E-04 0.498E-01
0.492E+01 -.213E+02 -.263E+04 -.494E+01 0.213E+02 0.263E+04 0.187E-01 -.282E-03 0.912E+00 -.410E-04 -.174E-03 0.480E-01
0.434E+02 -.473E+02 -.258E+04 -.435E+02 0.476E+02 0.258E+04 0.146E+00 -.254E+00 0.720E+00 -.698E-03 -.789E-03 0.482E-01
0.216E+01 0.108E+02 -.263E+04 -.216E+01 -.109E+02 0.263E+04 -.248E-02 0.320E-01 0.946E+00 -.742E-03 -.928E-03 0.472E-01
0.296E+02 0.387E+02 -.261E+04 -.298E+02 -.390E+02 0.261E+04 0.161E+00 0.326E+00 0.115E+01 -.295E-03 0.426E-03 0.476E-01
0.326E+02 0.811E+01 -.260E+04 -.329E+02 -.811E+01 0.260E+04 0.348E+00 -.404E-02 0.107E+01 0.768E-03 -.283E-03 0.474E-01
-.816E+01 0.175E+02 -.263E+04 0.815E+01 -.175E+02 0.263E+04 -.231E-02 0.319E-02 0.957E+00 0.149E-02 0.382E-03 0.478E-01
-.545E+02 0.109E+02 -.257E+04 0.547E+02 -.109E+02 0.257E+04 -.132E+00 0.274E-03 0.777E+00 0.182E-02 0.942E-04 0.478E-01
-.584E+01 0.270E+00 -.263E+04 0.584E+01 -.310E+00 0.263E+04 -.932E-02 0.428E-01 0.973E+00 0.392E-04 0.102E-03 0.474E-01
-.432E+02 -.589E+02 -.256E+04 0.432E+02 0.588E+02 0.256E+04 -.513E-01 -.200E-02 0.478E+00 0.112E-02 0.132E-02 0.479E-01
-.112E+01 -.325E+02 -.262E+04 0.116E+01 0.325E+02 0.262E+04 -.391E-01 0.712E-02 0.943E+00 0.753E-03 0.118E-02 0.481E-01
-.122E+02 -.221E+02 -.262E+04 0.122E+02 0.221E+02 0.262E+04 0.280E-01 0.108E-02 0.969E+00 0.596E-03 0.390E-03 0.472E-01
-.510E+02 0.865E+02 -.273E+03 0.555E+02 -.936E+02 0.271E+03 -.431E+01 0.691E+01 0.170E+01 -.177E-03 0.599E-04 -.409E-02
-.474E+02 -.707E+02 -.255E+03 0.515E+02 0.773E+02 0.251E+03 -.381E+01 -.619E+01 0.390E+01 -.156E-03 -.101E-03 -.392E-02
-.399E+02 0.324E+01 -.313E+03 0.473E+02 -.326E+01 0.315E+03 -.738E+01 0.400E-02 -.153E+01 -.836E-03 -.269E-04 -.413E-02
0.481E+02 -.831E+02 -.321E+03 -.513E+02 0.911E+02 0.322E+03 0.314E+01 -.770E+01 -.112E+01 0.142E-03 -.697E-03 -.408E-02
0.417E+01 0.317E+02 -.170E+04 -.372E+02 -.286E+02 0.172E+04 0.325E+02 -.320E+01 -.230E+02 -.127E-02 -.260E-03 -.260E-01
0.143E+03 0.564E+02 -.187E+04 -.165E+03 -.932E+02 0.187E+04 0.211E+02 0.366E+02 0.181E+01 -.861E-03 0.118E-03 -.258E-01
-.324E+03 0.362E+02 -.145E+04 0.375E+03 -.392E+02 0.144E+04 -.498E+02 0.338E+01 0.679E+01 -.777E-04 -.326E-03 -.263E-01
0.146E+03 -.244E+03 -.144E+04 -.171E+03 0.285E+03 0.146E+04 0.249E+02 -.408E+02 -.149E+02 -.555E-03 -.179E-03 -.266E-01
0.948E+02 0.179E+03 -.148E+04 -.995E+02 -.188E+03 0.148E+04 0.385E+01 0.785E+01 -.154E+01 -.545E-03 -.194E-03 -.265E-01
-----------------------------------------------------------------------------------------------
-.201E+02 0.288E+01 0.220E+02 0.298E-12 -.853E-13 -.409E-11 0.201E+02 -.288E+01 -.281E+02 -.424E-02 -.154E-02 0.616E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07163 6.39514 29.05053 -0.004145 0.003865 -0.139003
9.68630 8.79466 29.04925 0.000218 -0.003676 -0.136379
8.30101 6.39537 29.04999 0.002810 0.003238 -0.141822
6.91449 8.79584 29.04741 -0.000796 0.001943 -0.160152
12.45809 3.99417 0.00185 -0.007181 -0.002673 -0.132971
11.07217 1.59456 29.05016 -0.015970 -0.004867 -0.160406
9.68669 3.99398 29.04888 -0.001661 -0.002335 -0.159815
2.75736 1.59473 0.00277 -0.006677 -0.001625 -0.134780
15.22897 8.79601 29.04741 -0.001344 0.016525 -0.153976
13.84302 6.39481 29.05133 -0.003098 0.011228 -0.135780
12.45776 8.79498 29.04870 0.000048 0.002620 -0.156367
5.52822 6.39526 29.04940 0.002489 0.008266 -0.137806
8.30086 1.59322 29.04961 0.013305 -0.004717 -0.160091
6.91445 3.99370 29.04925 0.008206 -0.000858 -0.133558
5.52824 1.59339 0.00105 0.007003 -0.005081 -0.136033
4.14199 3.99379 0.00176 -0.000595 0.000680 -0.151589
12.45807 7.19346 2.27452 -0.004902 -0.017014 0.129969
11.07345 4.79400 2.27507 0.009565 0.008379 0.121651
9.68711 7.19396 2.27594 0.001187 -0.004750 0.156489
13.84594 4.79290 2.28168 0.036512 -0.030749 0.213661
11.07202 9.59416 2.27505 -0.014589 -0.004204 0.126978
4.14407 2.39557 2.28448 -0.017840 0.036241 0.193591
8.30224 9.59549 2.27381 0.014877 0.000245 0.118536
12.46376 2.39612 2.28142 0.059172 0.029511 0.168981
8.30121 4.79337 2.27103 0.008610 0.015332 0.113092
6.91532 7.19513 2.27081 0.012567 0.000896 0.118498
5.52851 4.79339 2.27495 -0.042176 -0.021702 0.182502
15.22960 7.19312 2.27180 0.000478 -0.050803 0.144239
9.68813 2.39367 2.27437 0.015945 -0.021059 0.120453
13.84403 9.59558 2.27386 0.014338 0.011273 0.119106
6.91263 2.39422 2.27475 -0.043522 0.014157 0.137659
16.61696 9.59732 2.27140 -0.001253 0.011575 0.112523
5.51958 3.19340 4.54766 -0.015859 -0.002854 -0.013078
4.14518 5.58612 4.54862 0.000730 0.002880 -0.004807
2.77205 3.19735 4.57059 0.010420 0.009654 0.014305
12.45805 5.59021 4.53628 0.002466 -0.000595 0.015215
6.91896 0.79127 4.53006 0.001760 0.007492 0.011967
11.07641 7.99030 4.53265 0.005537 0.007181 0.007740
4.14358 0.78563 4.53614 0.001374 0.008892 0.015894
13.84897 7.99342 4.52524 0.002055 0.001880 0.015251
9.68880 5.58636 4.53400 0.003196 -0.002242 0.001069
8.30674 3.18322 4.51945 -0.002127 0.003909 0.019301
6.92053 5.59624 4.52153 -0.005508 -0.003460 0.018189
11.07942 3.18659 4.52969 -0.004003 0.003703 0.018087
8.30100 7.99260 4.53041 -0.002473 0.004748 0.009585
1.37345 0.79371 4.53024 -0.003328 0.003781 0.010495
5.52792 7.99847 4.51882 -0.004582 -0.001233 0.017704
9.69007 0.79055 4.53660 -0.000103 0.004338 0.009723
6.93265 3.98348 6.78055 0.020050 0.002352 -0.055298
5.53663 1.56368 6.82868 -0.002507 0.023574 -0.003722
4.13352 3.98538 6.89818 0.019539 -0.013349 -0.051355
8.30657 1.58007 6.84288 -0.004025 0.020855 -0.005631
5.54276 6.41024 6.81004 0.000829 -0.022060 0.010272
15.23299 8.78953 6.83533 0.001044 0.008589 -0.019872
13.83387 6.40431 6.82725 0.003313 -0.004426 -0.005415
12.46198 8.78502 6.83518 -0.001143 0.003057 -0.018474
2.75170 1.56562 6.83742 0.003613 0.011446 -0.003994
12.43905 3.98739 6.83860 0.008769 0.000315 -0.012340
11.07413 1.58346 6.83900 -0.010617 0.001069 -0.014990
9.69506 3.98397 6.83496 -0.034257 0.008370 0.002726
9.68980 8.78030 6.83732 -0.004289 0.002824 -0.019387
8.31119 6.39063 6.83978 -0.025029 -0.026406 0.018975
6.91872 8.78648 6.83214 -0.001755 -0.001741 -0.020461
11.07172 6.38726 6.83937 -0.003435 0.004132 -0.019559
7.42169 3.43391 9.46257 0.127147 -0.241896 -0.117114
7.36850 4.95550 9.20127 0.261867 0.429815 -0.361466
5.23193 4.22702 9.36481 0.020521 -0.012363 -0.047839
3.91720 5.09876 9.29537 -0.100318 0.210362 0.067634
6.90338 4.23559 9.67051 -0.533114 -0.120122 -0.514614
4.25567 4.19523 9.16339 -0.135673 -0.291040 -0.092893
8.57642 4.40019 11.74065 1.167531 0.419646 0.129328
6.49034 5.65414 12.33480 0.071955 0.719375 -0.139444
7.15658 4.44069 11.93428 -0.881154 -1.180315 1.180896
-----------------------------------------------------------------------------------
total drift: 0.000834 0.000217 0.003380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3301679380 eV
energy without entropy= -455.3319103329 energy(sigma->0) = -455.33074874
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.796
2 0.376 0.216 7.204 7.796
3 0.376 0.216 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.796
6 0.376 0.215 7.206 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.203 7.796
9 0.376 0.215 7.206 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.206 7.797
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.366 0.275 7.198 7.840
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.840
22 0.366 0.274 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.199 7.839
28 0.365 0.275 7.201 7.841
29 0.367 0.276 7.196 7.839
30 0.366 0.275 7.197 7.839
31 0.365 0.275 7.202 7.842
32 0.366 0.276 7.197 7.839
33 0.366 0.273 7.196 7.835
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.192 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.366 0.272 7.199 7.837
41 0.365 0.272 7.198 7.834
42 0.366 0.274 7.197 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.198 7.838
48 0.365 0.273 7.199 7.837
49 0.376 0.223 7.216 7.815
50 0.374 0.213 7.210 7.797
51 0.353 0.234 7.172 7.759
52 0.376 0.215 7.204 7.795
53 0.376 0.215 7.213 7.804
54 0.376 0.215 7.201 7.791
55 0.377 0.215 7.210 7.801
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 7.794
59 0.376 0.214 7.201 7.791
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.791
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.199 7.792
64 0.376 0.215 7.200 7.792
65 1.158 0.626 0.355 2.139
66 1.158 0.643 0.355 2.156
67 1.142 0.701 0.339 2.183
68 1.174 0.631 0.354 2.159
69 0.147 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.627 0.000 0.782
72 0.155 0.625 0.000 0.780
73 0.522 0.697 0.120 1.339
--------------------------------------------------
tot 29.47 21.52 462.37 513.36
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): 6360.189
User time (sec): 5187.237
System time (sec): 1172.953
Elapsed time (sec): 6366.405
Maximum memory used (kb): 220880.
Average memory used (kb): N/A
Minor page faults: 391705
Major page faults: 8
Voluntary context switches: 3483