iterations/neb3_max1_image03_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 22:15:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 18 2.77 17 2.77
19 2.77
2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 19 2.77
23 2.77
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 19 2.77 25 2.77
26 2.77
4 0.167 0.917 1.000- 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77
32 2.77
5 0.917 0.417 1.000- 1 2.77 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 24 2.77 20 2.77
18 2.78
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 8 2.77 5 2.77 7 2.77 24 2.77 29 2.77
32 2.77
7 0.667 0.417 1.000- 14 2.77 3 2.77 5 2.77 1 2.77 13 2.77 6 2.77 18 2.77 25 2.77
29 2.77
8 0.167 0.167 1.000- 2 2.77 4 2.77 6 2.77 5 2.77 15 2.77 16 2.77 22 2.77 24 2.77
23 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 10 2.77 4 2.77 12 2.77 11 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.77 28 2.77 20 2.77
17 2.77
11 0.667 0.917 1.000- 10 2.77 15 2.77 1 2.77 2 2.77 13 2.77 9 2.77 17 2.77 21 2.77
30 2.77
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 16 2.77 9 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 15 2.77 11 2.77 14 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 3 2.77 7 2.77 15 2.77 16 2.77 13 2.77 12 2.77 31 2.77 25 2.77
27 2.78
15 0.417 0.167 1.000- 11 2.77 13 2.77 2 2.77 14 2.77 16 2.77 8 2.77 21 2.77 31 2.77
22 2.77
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 22 2.77 20 2.77
27 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 21 2.77 28 2.77 30 2.77
20 2.77 11 2.77 1 2.77 10 2.77
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 19 2.77 17 2.77 25 2.77 24 2.77 20 2.77
29 2.77 7 2.77 1 2.77 5 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 18 2.77 26 2.77 17 2.77 23 2.77
21 2.77 3 2.77 2 2.77 1 2.77
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 28 2.77 24 2.77 18 2.77 17 2.77 16 2.77
10 2.77 5 2.77 34 2.78 35 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 17 2.77 23 2.77 19 2.77 31 2.77 30 2.77
22 2.77 2 2.77 11 2.77 15 2.77
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77 23 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 19 2.77 26 2.77 21 2.77 24 2.77 22 2.77
32 2.77 4 2.77 2 2.77 8 2.77
24 0.000 0.250 0.078- 44 2.75 46 2.76 20 2.77 29 2.77 22 2.77 23 2.77 32 2.77 18 2.77
6 2.77 5 2.77 8 2.77 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 27 2.77
29 2.77 3 2.77 7 2.77 14 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 27 2.77
32 2.77 4 2.77 3 2.77 12 2.77
27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
16 2.77 12 2.77 14 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 32 2.77 30 2.77 17 2.77 26 2.77
9 2.77 12 2.77 10 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 24 2.77 48 2.77 25 2.77
18 2.77 13 2.77 6 2.77 7 2.77
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 32 2.77 29 2.77 31 2.77 28 2.77 21 2.77
17 2.77 13 2.77 9 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.76 29 2.77 27 2.77 21 2.77 30 2.77 22 2.77 25 2.77
13 2.77 14 2.77 15 2.77 33 2.78
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 30 2.77 29 2.77 28 2.77 24 2.77 26 2.77
23 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.78 31 2.78 49 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.80 51 2.84
35 0.085 0.334 0.156- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.81
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.82 56 2.82
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.77
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.155- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.77 64 2.80 62 2.81 60 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 44 2.77 49 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
42 2.78 49 2.79 53 2.80 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.82
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 41 2.77 47 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.82
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.81
49 0.420 0.415 0.234- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.82
42 2.82
53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 55 2.80 43 2.80 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 53 2.80 34 2.80 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.82
57 0.168 0.163 0.235- 63 2.75 59 2.76 61 2.76 51 2.79 50 2.79 46 2.79 39 2.80 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.82
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 59 2.77 61 2.77 45 2.80 47 2.81
46 2.82
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.474 0.352 0.331- 69 0.98 66 1.55 67 2.18
66 0.395 0.509 0.319- 69 0.97 65 1.55 67 2.17 49 2.64
67 0.251 0.431 0.323- 70 0.99 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 66 0.97 65 0.98
70 0.171 0.421 0.314- 68 0.98 67 0.99
71 0.533 0.465 0.403-
72 0.279 0.599 0.432-
73 0.398 0.471 0.409-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666765380 0.666707710 0.999974920
0.416736780 0.916735960 0.999977980
0.416743100 0.666701580 0.999981030
0.166759760 0.916705720 0.999996160
0.916725790 0.416714540 0.999941220
0.916735260 0.166684390 0.999976510
0.666732500 0.416736500 0.999989010
0.166752650 0.166688520 0.999947730
0.916746640 0.916734750 0.999983770
0.916740100 0.666747890 0.999951200
0.666746430 0.916714030 0.999982570
0.166745830 0.666731350 0.999965280
0.666766790 0.166705270 0.999982620
0.416767230 0.416715010 0.999963420
0.416776340 0.166708710 0.999950830
0.166761370 0.416722640 0.999947950
0.750048870 0.750054940 0.077974000
0.750038990 0.500087120 0.077975980
0.500063330 0.750052690 0.077968930
0.000109000 0.500026550 0.077962030
0.500064270 0.000054510 0.077971890
0.250034450 0.250106720 0.077959560
0.250074750 0.000040350 0.077977850
0.000056930 0.250051700 0.077961570
0.500050790 0.500091090 0.077986060
0.250093970 0.750040120 0.077979630
0.250035650 0.500030450 0.077984650
0.000079150 0.750030930 0.077984960
0.750076560 0.250004050 0.077974600
0.750086910 0.000070250 0.077980930
0.500065200 0.250059000 0.077981970
0.000019510 0.000054390 0.077989310
0.332647880 0.333130520 0.156002060
0.084277320 0.582008720 0.156205980
0.084526180 0.333518650 0.156450240
0.833700580 0.582942710 0.155572840
0.584176770 0.082960370 0.155367870
0.584075240 0.832811330 0.155517420
0.334015250 0.082426260 0.155484460
0.834112000 0.832914420 0.155347170
0.583944090 0.582600810 0.155640840
0.584608740 0.332191880 0.155170850
0.333860970 0.583271500 0.155393510
0.834254020 0.332597660 0.155350860
0.333775280 0.832790250 0.155571140
0.083550760 0.083069710 0.155338680
0.083362250 0.833211130 0.155280140
0.833937220 0.082773300 0.155745720
0.420082840 0.415194810 0.233527220
0.419830360 0.162971830 0.234477180
0.168010120 0.414658660 0.236935500
0.668291600 0.165062750 0.235193440
0.167795320 0.667500660 0.234445070
0.917655180 0.915586440 0.234973420
0.915883370 0.667086380 0.234724080
0.668035280 0.915241380 0.234870890
0.168037230 0.163100600 0.234550090
0.915620360 0.415665770 0.234706560
0.917658120 0.165346720 0.234942190
0.668118580 0.415354880 0.235027520
0.418152580 0.914694790 0.234910930
0.418032040 0.665652030 0.235316570
0.167762650 0.915309740 0.234856110
0.667306970 0.665624400 0.235000720
0.474091420 0.351787190 0.331303280
0.395237270 0.508830820 0.318623610
0.251428090 0.430672290 0.323416300
0.086151360 0.509614070 0.320854310
0.390490680 0.441095580 0.338311820
0.170573380 0.421198200 0.313808960
0.533265930 0.465332610 0.403383320
0.279201210 0.599309170 0.432280400
0.397627410 0.470898990 0.408775990
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66676538 0.66670771 0.99997492
0.41673678 0.91673596 0.99997798
0.41674310 0.66670158 0.99998103
0.16675976 0.91670572 0.99999616
0.91672579 0.41671454 0.99994122
0.91673526 0.16668439 0.99997651
0.66673250 0.41673650 0.99998901
0.16675265 0.16668852 0.99994773
0.91674664 0.91673475 0.99998377
0.91674010 0.66674789 0.99995120
0.66674643 0.91671403 0.99998257
0.16674583 0.66673135 0.99996528
0.66676679 0.16670527 0.99998262
0.41676723 0.41671501 0.99996342
0.41677634 0.16670871 0.99995083
0.16676137 0.41672264 0.99994795
0.75004887 0.75005494 0.07797400
0.75003899 0.50008712 0.07797598
0.50006333 0.75005269 0.07796893
0.00010900 0.50002655 0.07796203
0.50006427 0.00005451 0.07797189
0.25003445 0.25010672 0.07795956
0.25007475 0.00004035 0.07797785
0.00005693 0.25005170 0.07796157
0.50005079 0.50009109 0.07798606
0.25009397 0.75004012 0.07797963
0.25003565 0.50003045 0.07798465
0.00007915 0.75003093 0.07798496
0.75007656 0.25000405 0.07797460
0.75008691 0.00007025 0.07798093
0.50006520 0.25005900 0.07798197
0.00001951 0.00005439 0.07798931
0.33264788 0.33313052 0.15600206
0.08427732 0.58200872 0.15620598
0.08452618 0.33351865 0.15645024
0.83370058 0.58294271 0.15557284
0.58417677 0.08296037 0.15536787
0.58407524 0.83281133 0.15551742
0.33401525 0.08242626 0.15548446
0.83411200 0.83291442 0.15534717
0.58394409 0.58260081 0.15564084
0.58460874 0.33219188 0.15517085
0.33386097 0.58327150 0.15539351
0.83425402 0.33259766 0.15535086
0.33377528 0.83279025 0.15557114
0.08355076 0.08306971 0.15533868
0.08336225 0.83321113 0.15528014
0.83393722 0.08277330 0.15574572
0.42008284 0.41519481 0.23352722
0.41983036 0.16297183 0.23447718
0.16801012 0.41465866 0.23693550
0.66829160 0.16506275 0.23519344
0.16779532 0.66750066 0.23444507
0.91765518 0.91558644 0.23497342
0.91588337 0.66708638 0.23472408
0.66803528 0.91524138 0.23487089
0.16803723 0.16310060 0.23455009
0.91562036 0.41566577 0.23470656
0.91765812 0.16534672 0.23494219
0.66811858 0.41535488 0.23502752
0.41815258 0.91469479 0.23491093
0.41803204 0.66565203 0.23531657
0.16776265 0.91530974 0.23485611
0.66730697 0.66562440 0.23500072
0.47409142 0.35178719 0.33130328
0.39523727 0.50883082 0.31862361
0.25142809 0.43067229 0.32341630
0.08615136 0.50961407 0.32085431
0.39049068 0.44109558 0.33831182
0.17057338 0.42119820 0.31380896
0.53326593 0.46533261 0.40338332
0.27920121 0.59930917 0.43228040
0.39762741 0.47089899 0.40877599
position of ions in cartesian coordinates (Angst):
11.08822194 6.40141878 29.05168138
9.70219896 8.80207429 29.05177028
8.31621594 6.40135992 29.05185889
6.93056111 8.80178393 29.05229845
12.47368337 4.00110010 29.05070231
11.08775873 1.60042635 29.05172757
9.70215450 4.00131094 29.05209072
2.77279943 1.60046600 29.05089144
15.24575156 8.80206267 29.05193849
13.85988940 6.40180457 29.05099225
12.47390938 8.80186372 29.05190363
5.54468624 6.40164576 29.05140131
8.31649905 1.60062683 29.05190508
6.93069542 4.00110461 29.05134727
5.54489900 1.60065986 29.05098150
4.15894775 4.00117787 29.05089783
12.47360887 7.20168030 2.26533262
11.08781522 4.80160501 2.26539014
9.70203171 7.20165869 2.26518532
2.77308065 4.80102345 2.26498486
5.54446472 0.00052338 2.26527132
4.15856104 2.40140894 2.26491310
2.77277742 0.00038742 2.26544447
1.38678027 2.40088066 2.26497150
8.31624305 4.80164313 2.26568299
6.93057674 7.20153800 2.26549618
5.54401404 4.80106089 2.26564203
4.15863649 7.20144976 2.26565103
9.70190876 2.40042315 2.26535005
8.31652798 0.00067451 2.26553395
6.93036242 2.40095075 2.26556417
0.00051781 0.00052223 2.26577741
5.53472616 3.19856503 4.53223581
4.16071046 5.58817829 4.53816018
2.78597726 3.20229167 4.54525652
12.47466872 5.59714603 4.51976593
6.93659609 0.79654707 4.51381106
11.09223174 7.99626884 4.51815585
4.16011952 0.79141879 4.51719828
13.86493577 7.99725866 4.51320968
9.70374819 5.59386326 4.52174150
8.32298771 3.18955264 4.50808716
6.93481958 5.60030292 4.51455597
11.09302938 3.19344876 4.51331688
8.31706426 7.99606644 4.51971655
1.38681170 0.79759690 4.51296302
5.54309317 8.00010754 4.51126229
9.70462821 0.79475091 4.52478851
6.95902810 3.98650835 6.78452854
5.55804341 1.56478006 6.81212717
4.16135095 3.98136049 6.88354729
8.32429923 1.58485611 6.83293625
5.56058647 6.40903232 6.81119430
15.24945886 8.79103713 6.82654414
13.85226732 6.40505459 6.81930021
12.48003517 8.78772402 6.82356540
2.76715198 1.56601645 6.81424538
12.45561377 3.99103029 6.81879121
11.09057508 1.58758266 6.82563683
9.70986289 3.98804527 6.82811587
9.70658067 8.78247592 6.82472865
8.32468817 6.39128263 6.83651347
6.93394150 8.78838038 6.82313600
11.08822122 6.39101734 6.82733727
7.20631886 3.37769774 9.62515873
7.20263429 4.88555797 9.25678376
5.17496839 4.13511595 9.39602295
3.78017163 4.89307837 9.32159097
6.77452241 4.23519555 9.82877371
4.22602117 4.04415012 9.11690657
8.49181409 4.46790830 11.71925760
6.41771631 5.75428920 12.55878742
7.01886033 4.52135410 11.87592766
--------------------------------------------------------------------------------------------------------
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 4767 (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) : 0.4218981E+04 (-0.2538469E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14397.551287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004093 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627354
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400571.40889117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15886928
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00065624
eigenvalues EBANDS = 2460.34949107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.98052035 eV
energy without entropy = 4218.97986411 energy(sigma->0) = 4218.98030160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323430E+04 (-0.3929944E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14397.551287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004093 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627354
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400571.40889117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15886928
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00325316
eigenvalues EBANDS = -1863.07688917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.44976930 eV
energy without entropy = -104.44651614 energy(sigma->0) = -104.44868491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3215108E+03 (-0.3009362E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14397.551287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004093 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627354
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400571.40889117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15886928
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01221675
eigenvalues EBANDS = -2184.60311978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.96052999 eV
energy without entropy = -425.97274674 energy(sigma->0) = -425.96460224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8585029E+01 (-0.8445108E+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 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14397.551287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004093 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627354
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400571.40889117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15886928
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01652401
eigenvalues EBANDS = -2193.19245627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54555922 eV
energy without entropy = -434.56208323 energy(sigma->0) = -434.55106722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2934833E+00 (-0.2927906E+00)
number of electron 674.0000015 magnetization 69.8864961
augmentation part 188.3514402 magnetization 53.5857022
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14397.551287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99569E+01 rms(broyden)= 0.99565E+01
rms(prec ) = 0.10031E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65627354
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400571.40889117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15886928
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01617203
eigenvalues EBANDS = -2193.48558761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83904255 eV
energy without entropy = -434.85521458 energy(sigma->0) = -434.84443323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9680
total energy-change (2. order) : 0.4372088E+02 (-0.1060998E+02)
number of electron 674.0000016 magnetization 67.5526019
augmentation part 199.9583048 magnetization 50.8764846
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.998781 electrons x Angstroem
Tr[quadrupol] -14382.328394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029184 eV
added-field ion interaction 6.191954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76521E+01 rms(broyden)= 0.76513E+01
rms(prec ) = 0.83391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
0.7886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81495091
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399711.61649827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36698464
PAW double counting = 52055.51739270 -50347.77294073
entropy T*S EENTRO = 0.00110340
eigenvalues EBANDS = -2930.80134930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11815897 eV
energy without entropy = -391.11926237 energy(sigma->0) = -391.11852677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.4644524E+03 (-0.4707407E+02)
number of electron 674.0000014 magnetization 66.1349559
augmentation part 180.7578311 magnetization 44.9052825
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.358671 electrons x Angstroem
Tr[quadrupol] -14398.627466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.584190 eV
added-field ion interaction -309.087293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15211E+02 rms(broyden)= 0.15211E+02
rms(prec ) = 0.20767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
0.9453 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1042.98069789
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400661.61598870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.51303640
PAW double counting = 55331.23848583 -53650.36542976
entropy T*S EENTRO = -0.00822235
eigenvalues EBANDS = -2090.68534552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -855.57056852 eV
energy without entropy = -855.56234616 energy(sigma->0) = -855.56782773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.3622682E+03 (-0.1161300E+02)
number of electron 674.0000016 magnetization 62.8738800
augmentation part 195.0198960 magnetization 51.5864736
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.282407 electrons x Angstroem
Tr[quadrupol] -14404.828984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048113 eV
added-field ion interaction 42.386406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89452E+01 rms(broyden)= 0.89448E+01
rms(prec ) = 0.10068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
1.3438 0.3366 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.99047428
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400453.44396349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28740467
PAW double counting = 57144.33845083 -55487.08840298
entropy T*S EENTRO = -0.00103145
eigenvalues EBANDS = -2264.75747908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.30234954 eV
energy without entropy = -493.30131809 energy(sigma->0) = -493.30200572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.7828981E+02 (-0.7273675E+01)
number of electron 674.0000016 magnetization 59.7576606
augmentation part 200.3820063 magnetization 49.7297362
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.696151 electrons x Angstroem
Tr[quadrupol] -14380.533026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014178 eV
added-field ion interaction -29.240543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58625E+01 rms(broyden)= 0.58623E+01
rms(prec ) = 0.77757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.8067 0.6297 0.3445 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.39746037
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399740.31256030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88063635
PAW double counting = 60355.59086146 -58733.80802632
entropy T*S EENTRO = -0.02497837
eigenvalues EBANDS = -2799.10812646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01253558 eV
energy without entropy = -414.98755722 energy(sigma->0) = -415.00420946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.3186732E+02 (-0.3371321E+01)
number of electron 674.0000016 magnetization 57.8405393
augmentation part 200.2285932 magnetization 43.5673737
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.328587 electrons x Angstroem
Tr[quadrupol] -14406.734248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.158633 eV
added-field ion interaction -70.017356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38087E+01 rms(broyden)= 0.38086E+01
rms(prec ) = 0.53307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
1.9232 0.6116 0.6116 0.3244 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.47619178
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400358.36223074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01835982
PAW double counting = 61500.89601662 -59877.35044753
entropy T*S EENTRO = -0.02128321
eigenvalues EBANDS = -2115.17401539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14521097 eV
energy without entropy = -383.12392776 energy(sigma->0) = -383.13811657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.4130963E+01 (-0.1931988E+01)
number of electron 674.0000016 magnetization 56.4778759
augmentation part 200.2597602 magnetization 39.1608476
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.857541 electrons x Angstroem
Tr[quadrupol] -14415.609921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021514 eV
added-field ion interaction -36.019416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37532E+01 rms(broyden)= 0.37526E+01
rms(prec ) = 0.46457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.1176 0.5709 0.5709 0.3847 0.1204 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.61125099
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400534.77860281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.80832088
PAW double counting = 61959.20535286 -60337.00954010
entropy T*S EENTRO = 0.00015599
eigenvalues EBANDS = -1968.22338303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.01424754 eV
energy without entropy = -379.01440353 energy(sigma->0) = -379.01429953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10042
total energy-change (2. order) : 0.4204967E+01 (-0.6334563E+00)
number of electron 674.0000016 magnetization 55.2818722
augmentation part 200.4750660 magnetization 39.8663726
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.161680 electrons x Angstroem
Tr[quadrupol] -14409.281998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction -6.791065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27295E+01 rms(broyden)= 0.27293E+01
rms(prec ) = 0.34142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
2.0719 0.6051 0.6051 0.4913 0.4913 0.1202 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.86035082
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400390.26246681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53303027
PAW double counting = 62455.45984813 -60839.61253879
entropy T*S EENTRO = -0.00494424
eigenvalues EBANDS = -2129.15475805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80928099 eV
energy without entropy = -374.80433675 energy(sigma->0) = -374.80763291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.2753120E+01 (-0.3181372E+00)
number of electron 674.0000016 magnetization 54.3861926
augmentation part 200.9210499 magnetization 38.8232873
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.326714 electrons x Angstroem
Tr[quadrupol] -14400.685456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003123 eV
added-field ion interaction 9.823826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20400E+01 rms(broyden)= 0.20400E+01
rms(prec ) = 0.25651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.0672 0.7036 0.7036 0.4816 0.4816 0.1203 0.3177 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.47288435
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400200.63207000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19848086
PAW double counting = 62175.90643315 -60558.69416186
entropy T*S EENTRO = -0.00298189
eigenvalues EBANDS = -2333.67694351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.05616121 eV
energy without entropy = -372.05317933 energy(sigma->0) = -372.05516725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.3705741E+00 (-0.1515794E+00)
number of electron 674.0000016 magnetization 52.3703912
augmentation part 201.0067885 magnetization 36.9194689
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.546100 electrons x Angstroem
Tr[quadrupol] -14395.652807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008725 eV
added-field ion interaction 18.049833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13108E+01 rms(broyden)= 0.13108E+01
rms(prec ) = 0.14742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.0850 0.9004 0.9004 0.4952 0.4952 0.4339 0.1203 0.2725 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.69328959
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400095.49715618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.86685396
PAW double counting = 62125.33328713 -60507.98170489
entropy T*S EENTRO = -0.01549991
eigenvalues EBANDS = -2445.19800267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.42673529 eV
energy without entropy = -372.41123537 energy(sigma->0) = -372.42156865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.6702752E+01 (-0.1671733E+00)
number of electron 674.0000016 magnetization 50.3997843
augmentation part 201.0889084 magnetization 35.0690171
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.799241 electrons x Angstroem
Tr[quadrupol] -14388.940001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018688 eV
added-field ion interaction 45.493852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14777E+01 rms(broyden)= 0.14776E+01
rms(prec ) = 0.17267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.9885 0.9426 0.9426 0.6361 0.6361 0.3985 0.3985 0.1203 0.2626 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.12734479
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399960.81925128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01407276
PAW double counting = 62198.33191467 -60581.88793217
entropy T*S EENTRO = -0.01533756
eigenvalues EBANDS = -2608.25249624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.12948734 eV
energy without entropy = -379.11414979 energy(sigma->0) = -379.12437482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.4003494E+01 (-0.1981333E+00)
number of electron 674.0000016 magnetization 47.9081162
augmentation part 200.5168799 magnetization 32.5740226
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.754731 electrons x Angstroem
Tr[quadrupol] -14390.426036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016665 eV
added-field ion interaction 29.449226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97728E+00 rms(broyden)= 0.97725E+00
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
1.6005 1.3532 1.3532 0.7407 0.7407 0.5461 0.1203 0.3539 0.3539 0.2741
0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.08474254
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400030.77646412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62203747
PAW double counting = 62100.65967593 -60481.22565230
entropy T*S EENTRO = -0.00697364
eigenvalues EBANDS = -2526.86254474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13298118 eV
energy without entropy = -383.12600753 energy(sigma->0) = -383.13065663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.5836354E+01 (-0.1965102E+00)
number of electron 674.0000016 magnetization 45.8990752
augmentation part 200.2209583 magnetization 31.2628587
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.728495 electrons x Angstroem
Tr[quadrupol] -14390.954141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015526 eV
added-field ion interaction 24.078382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90925E+00 rms(broyden)= 0.90923E+00
rms(prec ) = 0.95094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
1.8662 1.8662 1.0571 0.7037 0.7037 0.6769 0.3804 0.3804 0.1203 0.2719
0.2379 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.71503731
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400057.80054271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.87412324
PAW double counting = 61998.70653326 -60377.54906411
entropy T*S EENTRO = -0.00545625
eigenvalues EBANDS = -2498.28216339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96933496 eV
energy without entropy = -388.96387871 energy(sigma->0) = -388.96751621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.2495382E+01 (-0.6211743E-01)
number of electron 674.0000016 magnetization 44.2099248
augmentation part 200.2608625 magnetization 29.9972251
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.881435 electrons x Angstroem
Tr[quadrupol] -14388.656570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022729 eV
added-field ion interaction 26.503526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63979E+00 rms(broyden)= 0.63978E+00
rms(prec ) = 0.66635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
1.9423 1.9423 0.9478 0.7086 0.7086 0.7775 0.4436 0.4436 0.1203 0.3563
0.2655 0.2427 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.13297789
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400011.93660985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10319438
PAW double counting = 61984.49897910 -60363.84548340
entropy T*S EENTRO = -0.00571776
eigenvalues EBANDS = -2546.78425515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.46471711 eV
energy without entropy = -391.45899935 energy(sigma->0) = -391.46281119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.2319208E+01 (-0.4661464E-01)
number of electron 674.0000016 magnetization 42.2029259
augmentation part 200.3799275 magnetization 28.7360970
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.072473 electrons x Angstroem
Tr[quadrupol] -14387.310311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033650 eV
added-field ion interaction 51.446951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66169E+00 rms(broyden)= 0.66167E+00
rms(prec ) = 0.70838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.0493 2.0493 0.9343 0.9343 0.7412 0.7412 0.5501 0.4141 0.4141 0.1203
0.2751 0.2751 0.1937 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.06548212
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399965.09186481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.39560470
PAW double counting = 61953.48401316 -60333.29969937
entropy T*S EENTRO = -0.01022753
eigenvalues EBANDS = -2618.69943092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.78392497 eV
energy without entropy = -393.77369744 energy(sigma->0) = -393.78051580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2265108E+01 (-0.4365821E-01)
number of electron 674.0000016 magnetization 41.3069327
augmentation part 200.4996824 magnetization 28.5348760
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.178588 electrons x Angstroem
Tr[quadrupol] -14386.676610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040638 eV
added-field ion interaction 67.086813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64540E+00 rms(broyden)= 0.64524E+00
rms(prec ) = 0.68670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
2.0632 2.0632 1.0132 1.0132 0.7322 0.7322 0.5014 0.5014 0.1203 0.3398
0.3398 0.2725 0.1926 0.2260 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.69835641
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399936.60787819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.74896709
PAW double counting = 61883.78160874 -60263.47751039
entropy T*S EENTRO = -0.01595141
eigenvalues EBANDS = -2663.54882298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.04903305 eV
energy without entropy = -396.03308164 energy(sigma->0) = -396.04371591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.5977814E+00 (-0.1142033E-01)
number of electron 674.0000016 magnetization 35.1781275
augmentation part 200.4019075 magnetization 22.7475587
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.168190 electrons x Angstroem
Tr[quadrupol] -14387.235872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039924 eV
added-field ion interaction 73.465819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54708E+00 rms(broyden)= 0.54700E+00
rms(prec ) = 0.57728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
2.4276 2.4276 1.2914 1.2914 0.7066 0.7066 0.6376 0.6376 0.3925 0.3925
0.1203 0.3171 0.2580 0.2580 0.1934 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.07807564
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399942.18317101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29149624
PAW double counting = 61857.75753713 -60237.34520553
entropy T*S EENTRO = -0.01664327
eigenvalues EBANDS = -2664.60110128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.64681440 eV
energy without entropy = -396.63017113 energy(sigma->0) = -396.64126664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13629
total energy-change (2. order) :-0.6372886E+01 (-0.2597158E+00)
number of electron 674.0000016 magnetization 30.2927987
augmentation part 200.2464366 magnetization 20.0126750
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.186310 electrons x Angstroem
Tr[quadrupol] -14385.663143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041172 eV
added-field ion interaction 63.986803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66971E+00 rms(broyden)= 0.66969E+00
rms(prec ) = 0.78550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
3.5165 2.4685 1.4508 1.4508 0.7145 0.7145 0.6610 0.6610 0.1203 0.4214
0.4214 0.3691 0.3691 0.2612 0.2612 0.1934 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.59781220
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399924.09590507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.87048530
PAW double counting = 61715.94203824 -60094.74745517
entropy T*S EENTRO = -0.01673607
eigenvalues EBANDS = -2675.94213747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.01970036 eV
energy without entropy = -403.00296429 energy(sigma->0) = -403.01412167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13472
total energy-change (2. order) :-0.3702996E+01 (-0.1528166E+00)
number of electron 674.0000016 magnetization 25.9744366
augmentation part 200.0261534 magnetization 17.7007388
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.030073 electrons x Angstroem
Tr[quadrupol] -14386.337553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031042 eV
added-field ion interaction 49.413050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72048E+00 rms(broyden)= 0.72045E+00
rms(prec ) = 0.86280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
4.6800 2.4446 1.5126 1.5126 0.7191 0.7191 0.6913 0.6913 0.4415 0.4415
0.3647 0.3647 0.1203 0.2615 0.2615 0.2097 0.1934 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.03418936
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399942.96922895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.29059391
PAW double counting = 61603.44772090 -59981.37917466
entropy T*S EENTRO = -0.02855088
eigenvalues EBANDS = -2644.49044326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72269590 eV
energy without entropy = -406.69414502 energy(sigma->0) = -406.71317894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12769
total energy-change (2. order) :-0.2446415E+01 (-0.9622846E-01)
number of electron 674.0000016 magnetization 25.1677567
augmentation part 199.9006850 magnetization 18.7337487
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.951246 electrons x Angstroem
Tr[quadrupol] -14389.161834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026472 eV
added-field ion interaction 79.689717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61495E+00 rms(broyden)= 0.61494E+00
rms(prec ) = 0.72794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
4.6849 2.4452 1.5142 1.5142 0.7191 0.7191 0.6909 0.6909 0.4415 0.4415
0.3641 0.3641 0.1203 0.2615 0.2615 0.2097 0.1934 0.1834 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.31542521
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399962.14732532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37768080
PAW double counting = 61514.03298833 -59891.38437763
entropy T*S EENTRO = -0.02683357
eigenvalues EBANDS = -2656.70886622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.16911071 eV
energy without entropy = -409.14227715 energy(sigma->0) = -409.16016619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.6292307E+00 (-0.4816666E-02)
number of electron 674.0000016 magnetization 26.7212793
augmentation part 199.8795947 magnetization 20.6977495
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.949622 electrons x Angstroem
Tr[quadrupol] -14390.321411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026382 eV
added-field ion interaction 96.553656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59880E+00 rms(broyden)= 0.59880E+00
rms(prec ) = 0.70495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
4.7650 2.3976 1.4694 1.4694 0.7195 0.7190 0.7190 0.7097 0.7097 0.5256
0.4067 0.3681 0.3681 0.1203 0.2780 0.2551 0.2551 0.2035 0.1932 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.17945473
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399966.27618938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81948863
PAW double counting = 61503.17820533 -59880.49694870
entropy T*S EENTRO = -0.02495574
eigenvalues EBANDS = -2669.54959400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79834145 eV
energy without entropy = -409.77338571 energy(sigma->0) = -409.79002287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10844
total energy-change (2. order) : 0.8665586E+00 (-0.8921395E-02)
number of electron 674.0000016 magnetization 29.4089342
augmentation part 199.9180905 magnetization 22.4758441
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 1.055848 electrons x Angstroem
Tr[quadrupol] -14390.179561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032615 eV
added-field ion interaction 116.805002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55252E+00 rms(broyden)= 0.55252E+00
rms(prec ) = 0.63502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
4.8791 2.2642 2.2787 1.4211 1.4211 0.7189 0.7189 0.7222 0.7222 0.5489
0.5489 0.3768 0.3768 0.1203 0.3289 0.2697 0.2657 0.2657 0.2059 0.1933
0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.42456832
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399954.27849280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52009181
PAW double counting = 61522.67706586 -59900.05375400
entropy T*S EENTRO = -0.02733724
eigenvalues EBANDS = -2701.56612249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93178285 eV
energy without entropy = -408.90444561 energy(sigma->0) = -408.92267044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12253
total energy-change (2. order) : 0.9357664E+00 (-0.1977656E-01)
number of electron 674.0000016 magnetization 32.0420215
augmentation part 199.9766347 magnetization 23.6558510
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.132015 electrons x Angstroem
Tr[quadrupol] -14387.099153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037490 eV
added-field ion interaction 88.078442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61240E+00 rms(broyden)= 0.61240E+00
rms(prec ) = 0.72947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
4.8759 3.6373 2.2580 1.4129 1.4129 0.7217 0.7217 0.6807 0.6807 0.6356
0.6356 0.3856 0.3856 0.1203 0.3321 0.3321 0.2624 0.2624 0.2290 0.2049
0.1933 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.69313361
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399930.35759747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42542134
PAW double counting = 61566.84616370 -59944.49508561
entropy T*S EENTRO = -0.02133953
eigenvalues EBANDS = -2696.45891013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99601642 eV
energy without entropy = -407.97467689 energy(sigma->0) = -407.98890324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) : 0.8272530E+00 (-0.9125576E-02)
number of electron 674.0000016 magnetization 33.6207715
augmentation part 200.0056106 magnetization 24.0896505
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.206849 electrons x Angstroem
Tr[quadrupol] -14384.980856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042610 eV
added-field ion interaction 72.296211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64272E+00 rms(broyden)= 0.64272E+00
rms(prec ) = 0.76168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
4.8193 4.2357 2.2715 1.4120 1.4120 0.7228 0.7228 0.6703 0.6703 0.6468
0.6468 0.3889 0.3889 0.3411 0.3411 0.1203 0.2626 0.2626 0.2308 0.2045
0.1933 0.1765 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.90578213
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399915.66536659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31942872
PAW double counting = 61602.06887829 -59979.88513947
entropy T*S EENTRO = -0.01082640
eigenvalues EBANDS = -2695.27371783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16876347 eV
energy without entropy = -407.15793707 energy(sigma->0) = -407.16515467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.4612142E+00 (-0.2749844E-02)
number of electron 674.0000016 magnetization 25.2861802
augmentation part 200.0150352 magnetization 15.3030656
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 1.297715 electrons x Angstroem
Tr[quadrupol] -14386.853185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049268 eV
added-field ion interaction 124.202452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63345E+00 rms(broyden)= 0.63345E+00
rms(prec ) = 0.72518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
5.8100 2.1821 1.8105 1.8105 1.4130 1.4130 0.7221 0.7221 0.7740 0.7502
0.7502 0.4955 0.4955 0.3726 0.3726 0.1203 0.3410 0.2616 0.2616 0.2642
0.2053 0.1933 0.1946 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1477.80536494
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399909.12470939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.78861737
PAW double counting = 61615.10052828 -59992.92471251
entropy T*S EENTRO = -0.00622001
eigenvalues EBANDS = -2753.71861567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.70754931 eV
energy without entropy = -406.70132930 energy(sigma->0) = -406.70547597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14993
total energy-change (2. order) :-0.3115473E+01 (-0.9264821E-01)
number of electron 674.0000016 magnetization 10.7868883
augmentation part 199.9174490 magnetization 4.4153421
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 1.048365 electrons x Angstroem
Tr[quadrupol] -14390.763511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032154 eV
added-field ion interaction 112.849280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61579E+00 rms(broyden)= 0.61576E+00
rms(prec ) = 0.67162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
8.6573 2.7328 2.7328 2.1704 1.3745 1.3745 0.8991 0.8991 0.7204 0.7204
0.6024 0.5794 0.5794 0.3709 0.3709 0.3667 0.1203 0.2967 0.2620 0.2620
0.2535 0.2058 0.1933 0.1758 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1466.46930674
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399960.83012304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81259902
PAW double counting = 61562.69734492 -59940.59495343
entropy T*S EENTRO = -0.02873578
eigenvalues EBANDS = -2690.72065850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82302238 eV
energy without entropy = -409.79428660 energy(sigma->0) = -409.81344379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16283
total energy-change (2. order) :-0.3007255E+01 (-0.1787798E+00)
number of electron 674.0000016 magnetization 4.5443339
augmentation part 199.8727785 magnetization 2.7679513
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.553255 electrons x Angstroem
Tr[quadrupol] -14396.654663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008955 eV
added-field ion interaction 56.252695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47167E+00 rms(broyden)= 0.47162E+00
rms(prec ) = 0.50259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
12.0429 2.7413 2.7413 2.1160 1.3674 1.3674 0.9013 0.9013 0.7193 0.7193
0.6383 0.6383 0.4371 0.4371 0.3718 0.3718 0.1203 0.3201 0.3201 0.2589
0.2589 0.2560 0.2056 0.1932 0.1759 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.89592131
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400051.43166912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31522407
PAW double counting = 61444.44277429 -59822.09253437
entropy T*S EENTRO = 0.01644959
eigenvalues EBANDS = -2544.34864077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83027733 eV
energy without entropy = -412.84672692 energy(sigma->0) = -412.83576052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14137
total energy-change (2. order) :-0.1496609E+01 (-0.2872166E-01)
number of electron 674.0000016 magnetization 5.3450507
augmentation part 199.8952188 magnetization 4.6078444
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.281737 electrons x Angstroem
Tr[quadrupol] -14398.773804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002322 eV
added-field ion interaction 26.964675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40055E+00 rms(broyden)= 0.40055E+00
rms(prec ) = 0.42441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
12.6013 2.5958 2.5958 2.0816 1.4219 1.4219 0.8714 0.8714 0.7183 0.7183
0.6016 0.6016 0.4658 0.4658 0.4769 0.3700 0.3700 0.1203 0.3177 0.3177
0.2617 0.2617 0.2480 0.2057 0.1933 0.1758 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.61453338
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400084.89150054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90810364
PAW double counting = 61419.68568456 -59797.47098302
entropy T*S EENTRO = 0.00793015
eigenvalues EBANDS = -2481.55285209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32688625 eV
energy without entropy = -414.33481640 energy(sigma->0) = -414.32952963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.1806031E+00 (-0.3555669E-02)
number of electron 674.0000016 magnetization 7.2029791
augmentation part 199.8916654 magnetization 6.3476866
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.262371 electrons x Angstroem
Tr[quadrupol] -14398.391679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002014 eV
added-field ion interaction 25.111136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32898E+00 rms(broyden)= 0.32898E+00
rms(prec ) = 0.34169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
13.5272 2.6283 2.6283 2.0219 1.5028 1.5028 0.8733 0.8733 0.7994 0.7994
0.7189 0.7189 0.6629 0.5193 0.5193 0.3717 0.3717 0.1203 0.3416 0.3159
0.2607 0.2607 0.2549 0.2057 0.1933 0.1886 0.1759 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.76130358
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400080.47837825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66917632
PAW double counting = 61447.56056499 -59825.54811144
entropy T*S EENTRO = 0.00842347
eigenvalues EBANDS = -2483.85266565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50748930 eV
energy without entropy = -414.51591277 energy(sigma->0) = -414.51029713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.2826769E+00 (-0.7234851E-02)
number of electron 674.0000016 magnetization 2.7246170
augmentation part 199.9028645 magnetization 1.5455064
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.258390 electrons x Angstroem
Tr[quadrupol] -14397.968836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001953 eV
added-field ion interaction 24.730148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29052E+00 rms(broyden)= 0.29052E+00
rms(prec ) = 0.30291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
17.1352 2.5130 2.5130 1.7910 1.7131 1.7131 1.0943 1.0943 0.7203 0.7203
0.7995 0.7995 0.5845 0.5845 0.4902 0.4518 0.3723 0.3723 0.1203 0.3173
0.3173 0.2606 0.2606 0.2537 0.2057 0.1933 0.1872 0.1759 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.38037551
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400072.18571855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28626926
PAW double counting = 61497.64498128 -59876.02161515
entropy T*S EENTRO = 0.00801410
eigenvalues EBANDS = -2491.27467030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79016616 eV
energy without entropy = -414.79818026 energy(sigma->0) = -414.79283753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12484
total energy-change (2. order) :-0.5293468E+00 (-0.1214245E-01)
number of electron 674.0000016 magnetization 1.6748623
augmentation part 199.9670584 magnetization 1.3717644
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.073529 electrons x Angstroem
Tr[quadrupol] -14400.120384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 6.598630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26695E+00 rms(broyden)= 0.26695E+00
rms(prec ) = 0.31529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
18.7691 2.4406 2.4406 2.0694 2.0694 1.5166 1.1881 1.1881 0.7195 0.7195
0.8198 0.8198 0.6546 0.6546 0.4741 0.4741 0.3706 0.3706 0.1203 0.3659
0.3211 0.3113 0.2611 0.2611 0.2523 0.2057 0.1933 0.1872 0.1758 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25065250
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400091.10653048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63552355
PAW double counting = 61504.10688020 -59882.92402412
entropy T*S EENTRO = 0.00668637
eigenvalues EBANDS = -2453.66089862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31951293 eV
energy without entropy = -415.32619930 energy(sigma->0) = -415.32174172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.8510439E-01 (-0.2671421E-02)
number of electron 674.0000016 magnetization 1.8595056
augmentation part 199.9958603 magnetization 1.7609269
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.012600 electrons x Angstroem
Tr[quadrupol] -14400.506207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.093162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21003E+00 rms(broyden)= 0.21003E+00
rms(prec ) = 0.24513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
19.7415 2.4645 2.4645 2.2626 2.2626 1.4206 1.2654 1.2654 0.8442 0.8442
0.7187 0.7187 0.6798 0.6798 0.4724 0.4724 0.4605 0.3709 0.3709 0.1203
0.3238 0.3238 0.2684 0.2590 0.2590 0.2568 0.2057 0.1933 0.1871 0.1758
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74533835
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400088.36839478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36719951
PAW double counting = 61526.22977864 -59905.41455076
entropy T*S EENTRO = 0.00473368
eigenvalues EBANDS = -2450.34091965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40461732 eV
energy without entropy = -415.40935100 energy(sigma->0) = -415.40619521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.2386146E+00 (-0.1630605E-02)
number of electron 674.0000016 magnetization 1.7481554
augmentation part 200.0185341 magnetization 1.6094817
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.006681 electrons x Angstroem
Tr[quadrupol] -14400.211609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.559698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16471E+00 rms(broyden)= 0.16471E+00
rms(prec ) = 0.18923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
20.5997 2.4410 2.4410 2.3244 2.3244 1.4237 1.3209 1.3209 0.8872 0.8872
0.7182 0.7182 0.6816 0.6816 0.5485 0.4749 0.4749 0.3726 0.3726 0.1203
0.3497 0.3497 0.3014 0.2602 0.2602 0.2549 0.2057 0.1933 0.2019 0.1871
0.1757 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21187799
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400076.09702151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96985314
PAW double counting = 61542.18908007 -59921.61255427
entropy T*S EENTRO = 0.00463419
eigenvalues EBANDS = -2461.68129920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64323192 eV
energy without entropy = -415.64786610 energy(sigma->0) = -415.64477665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.1441497E+00 (-0.9079448E-03)
number of electron 674.0000016 magnetization 1.2912793
augmentation part 200.0403613 magnetization 1.1780392
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010520 electrons x Angstroem
Tr[quadrupol] -14399.962585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.849910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14446E+00 rms(broyden)= 0.14446E+00
rms(prec ) = 0.17115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
21.2443 2.3874 2.3874 2.3599 2.3599 1.4899 1.3348 1.3348 0.9535 0.9535
0.7183 0.7183 0.6906 0.6906 0.5248 0.5248 0.5223 0.4422 0.3723 0.3723
0.1203 0.3239 0.3239 0.2753 0.2608 0.2608 0.2524 0.2057 0.1933 0.1872
0.1759 0.1701 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50208732
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400064.65263695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72091825
PAW double counting = 61540.18773215 -59919.67407956
entropy T*S EENTRO = 0.00343638
eigenvalues EBANDS = -2473.24703685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78738158 eV
energy without entropy = -415.79081797 energy(sigma->0) = -415.78852704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.1001200E+00 (-0.6287791E-03)
number of electron 674.0000016 magnetization 1.0551819
augmentation part 200.0568171 magnetization 1.0304743
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.015334 electrons x Angstroem
Tr[quadrupol] -14399.774670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.193072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14242E+00 rms(broyden)= 0.14242E+00
rms(prec ) = 0.17454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
21.6328 2.5278 2.5278 2.3608 2.3608 1.7308 1.2601 1.2601 1.0493 1.0493
0.7192 0.7192 0.7614 0.7614 0.6313 0.6313 0.4703 0.4703 0.3708 0.3708
0.1203 0.3691 0.3404 0.3093 0.2615 0.2615 0.2510 0.2510 0.2057 0.1933
0.1871 0.1758 0.1714 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84524629
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400054.63018048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55261023
PAW double counting = 61530.37025683 -59909.83467561
entropy T*S EENTRO = 0.00381468
eigenvalues EBANDS = -2483.56677124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88750162 eV
energy without entropy = -415.89131630 energy(sigma->0) = -415.88877318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.1441132E+00 (-0.1086935E-02)
number of electron 674.0000016 magnetization 1.3373704
augmentation part 200.0770402 magnetization 1.3334923
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.054534 electrons x Angstroem
Tr[quadrupol] -14398.753005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 2.778741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10296E+00 rms(broyden)= 0.10296E+00
rms(prec ) = 0.12046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
21.7394 2.7615 2.7615 2.3750 2.3750 2.0999 1.2911 1.2911 1.0384 1.0384
0.7192 0.7192 0.8222 0.8222 0.6674 0.6674 0.4780 0.4780 0.4727 0.3715
0.3715 0.1203 0.3299 0.3299 0.2996 0.2602 0.2602 0.2559 0.2447 0.2057
0.1933 0.1871 0.1758 0.1712 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43083504
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -400028.26783043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26685099
PAW double counting = 61527.22736789 -59906.74158899
entropy T*S EENTRO = 0.00323046
eigenvalues EBANDS = -2511.32267744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03161480 eV
energy without entropy = -416.03484526 energy(sigma->0) = -416.03269162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11858
total energy-change (2. order) :-0.2373574E+00 (-0.1255441E-02)
number of electron 674.0000016 magnetization 1.4427957
augmentation part 200.0980165 magnetization 1.3506233
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.149712 electrons x Angstroem
Tr[quadrupol] -14397.288998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 6.735061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71313E-01 rms(broyden)= 0.71311E-01
rms(prec ) = 0.80491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
21.8669 2.8154 2.8154 2.3841 2.3841 2.4045 1.3169 1.3169 1.1081 1.1081
0.8447 0.8447 0.7189 0.7189 0.6773 0.6773 0.5612 0.4806 0.4806 0.3716
0.3716 0.1203 0.3482 0.3482 0.3168 0.2943 0.2608 0.2608 0.2530 0.2434
0.2057 0.1933 0.1871 0.1758 0.1713 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38658624
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399995.23436159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88130058
PAW double counting = 61532.33144347 -59911.93271522
entropy T*S EENTRO = 0.00299724
eigenvalues EBANDS = -2548.07642057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26897217 eV
energy without entropy = -416.27196941 energy(sigma->0) = -416.26997125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.1618762E+00 (-0.6482286E-03)
number of electron 674.0000016 magnetization 1.3037521
augmentation part 200.1189354 magnetization 1.1591524
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.222639 electrons x Angstroem
Tr[quadrupol] -14396.079611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction 10.015809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52273E-01 rms(broyden)= 0.52271E-01
rms(prec ) = 0.54715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
22.0112 3.2021 2.3929 2.3929 2.4816 2.4816 1.3002 1.3002 1.3159 1.3159
0.7189 0.7189 0.8395 0.8395 0.7147 0.7147 0.5537 0.5537 0.4688 0.4688
0.3715 0.3715 0.1203 0.3636 0.3337 0.3121 0.2787 0.2606 0.2606 0.2537
0.2410 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.66653938
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399968.23229415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61531830
PAW double counting = 61535.36798910 -59915.02920474
entropy T*S EENTRO = 0.00293857
eigenvalues EBANDS = -2578.19433247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43084833 eV
energy without entropy = -416.43378690 energy(sigma->0) = -416.43182785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.1134055E+00 (-0.3871424E-03)
number of electron 674.0000016 magnetization 1.0187340
augmentation part 200.1363600 magnetization 0.8694806
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.276655 electrons x Angstroem
Tr[quadrupol] -14395.097025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002239 eV
added-field ion interaction 13.271276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43763E-01 rms(broyden)= 0.43762E-01
rms(prec ) = 0.45046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
22.2211 3.8655 2.8574 2.4085 2.4085 1.9857 1.9857 1.5134 1.2552 1.2552
0.7190 0.7190 0.8316 0.8316 0.6932 0.6932 0.7091 0.7091 0.4821 0.4821
0.4270 0.3715 0.3715 0.1203 0.3335 0.3335 0.3032 0.2743 0.2609 0.2609
0.2531 0.2412 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.92121756
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399946.38253721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43445545
PAW double counting = 61537.01603902 -59916.71190855
entropy T*S EENTRO = 0.00304320
eigenvalues EBANDS = -2603.19676092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54425378 eV
energy without entropy = -416.54729698 energy(sigma->0) = -416.54526818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.1396589E-01 (-0.8798116E-03)
number of electron 674.0000016 magnetization 0.8046184
augmentation part 200.1566902 magnetization 0.6608886
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.389389 electrons x Angstroem
Tr[quadrupol] -14393.022641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004436 eV
added-field ion interaction 9.384801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40724E-01 rms(broyden)= 0.40721E-01
rms(prec ) = 0.44567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
22.4611 5.2107 2.8718 2.4184 2.4184 2.1397 2.1397 1.4388 1.2685 1.2685
0.9605 0.7190 0.7190 0.8290 0.8290 0.7074 0.7074 0.6815 0.4770 0.4770
0.4944 0.3715 0.3715 0.1203 0.3565 0.3289 0.3289 0.2934 0.2607 0.2607
0.2637 0.2530 0.2409 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03254579
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399912.45443504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34389494
PAW double counting = 61543.51631118 -59923.27396801
entropy T*S EENTRO = 0.00297808
eigenvalues EBANDS = -2633.09774430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55821967 eV
energy without entropy = -416.56119776 energy(sigma->0) = -416.55921237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11805
total energy-change (2. order) :-0.5381457E-01 (-0.6764727E-03)
number of electron 674.0000016 magnetization 0.5740233
augmentation part 200.1652408 magnetization 0.4410965
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.454263 electrons x Angstroem
Tr[quadrupol] -14391.569688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006037 eV
added-field ion interaction 8.237638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40149E-01 rms(broyden)= 0.40147E-01
rms(prec ) = 0.43092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
22.6178 6.0393 2.6660 2.4169 2.4169 2.2499 2.2499 1.4670 1.2848 1.2848
1.0995 0.7189 0.7189 0.8281 0.8281 0.6922 0.6922 0.7138 0.6340 0.4815
0.4815 0.4465 0.3715 0.3715 0.1203 0.3384 0.3384 0.3060 0.2839 0.2612
0.2612 0.2530 0.2530 0.2402 0.2057 0.1933 0.1871 0.1758 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.88378169
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399886.42335512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24323883
PAW double counting = 61550.51830025 -59930.32668003
entropy T*S EENTRO = 0.00266093
eigenvalues EBANDS = -2657.88217849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61203425 eV
energy without entropy = -416.61469518 energy(sigma->0) = -416.61292123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.6323085E-01 (-0.2743904E-03)
number of electron 674.0000016 magnetization 0.3769923
augmentation part 200.1621709 magnetization 0.2882243
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.436289 electrons x Angstroem
Tr[quadrupol] -14392.385637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005569 eV
added-field ion interaction 30.041054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30446E-01 rms(broyden)= 0.30445E-01
rms(prec ) = 0.32411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
22.6505 6.9212 2.4136 2.4136 2.5382 2.5382 1.8379 1.4122 1.4122 1.2962
1.2962 0.7190 0.7190 0.8439 0.8439 0.7951 0.7951 0.6710 0.6710 0.5617
0.4781 0.4781 0.3716 0.3716 0.3807 0.1203 0.3326 0.3326 0.3055 0.2792
0.2608 0.2608 0.2546 0.2468 0.2401 0.2057 0.1933 0.1871 0.1758 0.1712
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.68766652
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399882.00657395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18725972
PAW double counting = 61549.40865493 -59929.18358265
entropy T*S EENTRO = 0.00254625
eigenvalues EBANDS = -2684.14343362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67526510 eV
energy without entropy = -416.67781135 energy(sigma->0) = -416.67611385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.5538573E-01 (-0.3082892E-03)
number of electron 674.0000016 magnetization 0.1828409
augmentation part 200.1564205 magnetization 0.1340834
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.419122 electrons x Angstroem
Tr[quadrupol] -14392.745431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005139 eV
added-field ion interaction 38.863056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22867E-01 rms(broyden)= 0.22866E-01
rms(prec ) = 0.25993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
22.7296 7.7213 2.6081 2.6081 2.4152 2.4152 1.7711 1.7532 1.7532 1.2675
1.2675 0.9562 0.9562 0.7190 0.7190 0.8249 0.8249 0.6667 0.6667 0.6027
0.4800 0.4800 0.4405 0.3716 0.3716 0.1203 0.3526 0.3299 0.3299 0.3016
0.2758 0.2608 0.2608 0.2539 0.2438 0.2393 0.2057 0.1933 0.1871 0.1758
0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.51009796
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399879.69139094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13857102
PAW double counting = 61548.31553274 -59928.05126894
entropy T*S EENTRO = 0.00267231
eigenvalues EBANDS = -2695.32706266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73065083 eV
energy without entropy = -416.73332313 energy(sigma->0) = -416.73154160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.7111449E-01 (-0.4102746E-03)
number of electron 674.0000016 magnetization 0.0755263
augmentation part 200.1527551 magnetization 0.0636627
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.418698 electrons x Angstroem
Tr[quadrupol] -14392.631230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005129 eV
added-field ion interaction 42.571508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18094E-01 rms(broyden)= 0.18093E-01
rms(prec ) = 0.21183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
22.8814 8.4466 2.9283 2.9283 2.4189 2.4189 1.9957 1.9957 1.7334 1.2655
1.2655 0.9882 0.9882 0.8399 0.8399 0.7190 0.7190 0.6858 0.6858 0.5923
0.5923 0.4788 0.4788 0.3716 0.3716 0.4077 0.1203 0.3394 0.3394 0.3182
0.3015 0.2739 0.2608 0.2608 0.2538 0.2438 0.2388 0.2057 0.1933 0.1871
0.1758 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.21856070
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399874.23995314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05749592
PAW double counting = 61551.35724041 -59931.10492376
entropy T*S EENTRO = 0.00261856
eigenvalues EBANDS = -2704.46500170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80176532 eV
energy without entropy = -416.80438388 energy(sigma->0) = -416.80263817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.5026728E-01 (-0.1759775E-03)
number of electron 674.0000016 magnetization -0.0074021
augmentation part 200.1482592 magnetization -0.0037242
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.415525 electrons x Angstroem
Tr[quadrupol] -14392.491471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005051 eV
added-field ion interaction 43.488620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14154E-01 rms(broyden)= 0.14154E-01
rms(prec ) = 0.15905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
23.0630 9.4844 3.0729 3.0729 2.4163 2.4163 1.9824 1.9824 1.7889 1.2711
1.2711 1.0111 1.0111 0.8472 0.8472 0.7190 0.7190 0.7054 0.7054 0.6527
0.6527 0.4778 0.4778 0.4672 0.3716 0.3716 0.1203 0.3768 0.3386 0.3386
0.3103 0.3019 0.2740 0.2608 0.2608 0.2536 0.2436 0.2389 0.2057 0.1933
0.1871 0.1758 0.1712 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.13574954
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399872.69799830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01817194
PAW double counting = 61552.08763777 -59931.82739835
entropy T*S EENTRO = 0.00251079
eigenvalues EBANDS = -2706.94290366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85203260 eV
energy without entropy = -416.85454339 energy(sigma->0) = -416.85286953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.3361250E-01 (-0.5824309E-04)
number of electron 674.0000016 magnetization -0.1578579
augmentation part 200.1459391 magnetization -0.1448268
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.411028 electrons x Angstroem
Tr[quadrupol] -14392.367548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004943 eV
added-field ion interaction 43.017980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12782E-01 rms(broyden)= 0.12781E-01
rms(prec ) = 0.14969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
23.2882 9.4206 2.8651 2.3793 2.3793 2.2213 1.8401 1.8401 1.1905 1.1905
0.9130 0.9130 0.8267 0.8267 0.6879 0.6879 0.5730 0.5730 0.4884 0.4884
0.3811 0.3811 0.3837 0.1485 0.3509 0.3300 0.1673 0.1710 0.1755 0.1869
0.1980 0.2118 0.3092 0.2591 0.2591 0.2906 0.2732 0.2566 0.2436 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.66521794
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399872.07094186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99346952
PAW double counting = 61551.04467949 -59930.77126540
entropy T*S EENTRO = 0.00256800
eigenvalues EBANDS = -2707.12157048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88564510 eV
energy without entropy = -416.88821310 energy(sigma->0) = -416.88650110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11159
total energy-change (2. order) :-0.1352550E-01 (-0.5507020E-04)
number of electron 674.0000016 magnetization -0.0991925
augmentation part 200.1408755 magnetization -0.0582520
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.393791 electrons x Angstroem
Tr[quadrupol] -14392.432412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004537 eV
added-field ion interaction 41.213920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16657E-01 rms(broyden)= 0.16656E-01
rms(prec ) = 0.20505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
23.1854 9.7608 2.8733 2.3833 2.3833 2.1698 1.9031 1.9031 1.1908 1.1908
0.8328 0.8328 0.8958 0.8958 0.7402 0.7402 0.5840 0.5840 0.4932 0.4932
0.4251 0.4251 0.3995 0.3538 0.3538 0.1438 0.3187 0.3024 0.1672 0.1709
0.1754 0.1869 0.1981 0.2108 0.2558 0.2558 0.2767 0.2680 0.2579 0.2432
0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.86156398
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399876.63398083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00635850
PAW double counting = 61547.09780651 -59926.78754940
entropy T*S EENTRO = 0.00278638
eigenvalues EBANDS = -2700.81835343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89917060 eV
energy without entropy = -416.90195698 energy(sigma->0) = -416.90009939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.2998369E-01 (-0.3013084E-04)
number of electron 674.0000016 magnetization -0.0321058
augmentation part 200.1379180 magnetization -0.0067007
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.387848 electrons x Angstroem
Tr[quadrupol] -14392.356473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004401 eV
added-field ion interaction 39.434792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14219E-01 rms(broyden)= 0.14218E-01
rms(prec ) = 0.18519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
23.0843 10.5970 2.9132 2.3666 2.3666 2.2232 2.2232 1.8013 1.8013 1.1134
1.1134 0.8380 0.8380 0.8404 0.8404 0.7449 0.6159 0.6159 0.5291 0.4945
0.4945 0.4921 0.4122 0.1446 0.3528 0.3528 0.3559 0.3190 0.3044 0.1672
0.1709 0.1754 0.1869 0.1982 0.2108 0.2575 0.2575 0.2744 0.2581 0.2388
0.2434 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.08257202
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399877.66643732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98155793
PAW double counting = 61547.56415876 -59927.25100769
entropy T*S EENTRO = 0.00277456
eigenvalues EBANDS = -2698.01497024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92915429 eV
energy without entropy = -416.93192886 energy(sigma->0) = -416.93007915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.2814040E-01 (-0.4926681E-04)
number of electron 674.0000016 magnetization -0.0424765
augmentation part 200.1340087 magnetization -0.0326459
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.371284 electrons x Angstroem
Tr[quadrupol] -14392.440429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004033 eV
added-field ion interaction 37.750618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86322E-02 rms(broyden)= 0.86317E-02
rms(prec ) = 0.11366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
23.1749 10.9566 2.9591 2.3585 2.3585 2.3742 2.3742 1.8444 1.8444 1.1162
1.1162 0.8521 0.8521 0.7980 0.7980 0.7305 0.6429 0.6429 0.5768 0.5768
0.5015 0.5015 0.4097 0.4097 0.1373 0.3504 0.3489 0.3489 0.1673 0.1711
0.1754 0.1869 0.1979 0.2099 0.3098 0.3014 0.2541 0.2541 0.2745 0.2578
0.2391 0.2459 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.39876559
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399881.38032687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96225706
PAW double counting = 61547.03606849 -59926.71650283
entropy T*S EENTRO = 0.00276607
eigenvalues EBANDS = -2692.63251988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95729469 eV
energy without entropy = -416.96006076 energy(sigma->0) = -416.95821671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9729
total energy-change (2. order) :-0.4445562E-02 (-0.9541278E-05)
number of electron 674.0000016 magnetization -0.0300097
augmentation part 200.1342817 magnetization -0.0174922
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.361780 electrons x Angstroem
Tr[quadrupol] -14392.461774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003829 eV
added-field ion interaction 35.704848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66632E-02 rms(broyden)= 0.66629E-02
rms(prec ) = 0.89745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
23.1295 11.3948 2.3577 2.3577 2.8887 2.5369 2.5369 1.8251 1.8251 1.1564
1.1564 0.9570 0.9570 0.8103 0.8103 0.7624 0.7624 0.6385 0.6385 0.5999
0.5188 0.4908 0.4908 0.3912 0.3912 0.1372 0.3549 0.3549 0.3283 0.1673
0.1711 0.1754 0.1869 0.1979 0.2099 0.2546 0.2546 0.3056 0.2972 0.2740
0.2579 0.2389 0.2442 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.35319962
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399883.48156632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96026868
PAW double counting = 61545.62181704 -59925.29854513
entropy T*S EENTRO = 0.00277374
eigenvalues EBANDS = -2688.49188558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96174025 eV
energy without entropy = -416.96451399 energy(sigma->0) = -416.96266483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9545
total energy-change (2. order) :-0.2774071E-02 (-0.8696270E-05)
number of electron 674.0000016 magnetization -0.0097363
augmentation part 200.1347455 magnetization 0.0001726
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.351674 electrons x Angstroem
Tr[quadrupol] -14392.535154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003618 eV
added-field ion interaction 34.707532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69057E-02 rms(broyden)= 0.69054E-02
rms(prec ) = 0.10039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
16.7611 7.8668 2.7516 2.7516 2.1001 2.1001 2.4030 2.0420 1.2758 1.0283
0.9252 0.9252 0.8100 0.8100 0.8260 0.6332 0.5303 0.5303 0.5169 0.5169
0.4259 0.4259 0.1158 0.3750 0.3642 0.3317 0.1673 0.1710 0.1752 0.1868
0.2047 0.3066 0.3066 0.2922 0.2733 0.2293 0.2522 0.2522 0.2402 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.35609530
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399885.40620922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95836365
PAW double counting = 61544.19217887 -59923.86585169
entropy T*S EENTRO = 0.00274897
eigenvalues EBANDS = -2685.57403789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96451432 eV
energy without entropy = -416.96726329 energy(sigma->0) = -416.96543065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.6527846E-03 (-0.5782938E-05)
number of electron 674.0000016 magnetization 0.0306515
augmentation part 200.1356878 magnetization 0.0362493
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.348131 electrons x Angstroem
Tr[quadrupol] -14392.617513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003546 eV
added-field ion interaction 34.357799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35774E-02 rms(broyden)= 0.35770E-02
rms(prec ) = 0.45923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
16.8543 9.1287 2.8179 2.8179 2.0813 2.0813 2.4625 2.0365 1.4331 1.0263
0.9386 0.9386 0.8031 0.8031 0.8245 0.6283 0.6283 0.6152 0.5041 0.5041
0.4431 0.4431 0.1162 0.3876 0.3788 0.1674 0.1712 0.1752 0.1868 0.2047
0.3337 0.3261 0.3048 0.3048 0.2871 0.2732 0.2291 0.2495 0.2495 0.2403
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.00643435
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399887.05548076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96281313
PAW double counting = 61544.12559181 -59923.80330458
entropy T*S EENTRO = 0.00273273
eigenvalues EBANDS = -2683.57484589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96386154 eV
energy without entropy = -416.96659426 energy(sigma->0) = -416.96477245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8067
total energy-change (2. order) :-0.2127923E-02 (-0.4654108E-05)
number of electron 674.0000016 magnetization 0.0211676
augmentation part 200.1346026 magnetization 0.0173782
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.343485 electrons x Angstroem
Tr[quadrupol] -14392.644382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003452 eV
added-field ion interaction 33.899345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32185E-02 rms(broyden)= 0.32183E-02
rms(prec ) = 0.40411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
16.9099 10.3008 2.8343 2.8343 2.0932 2.0932 2.4554 2.0348 1.5048 1.0709
0.9380 0.9380 0.8232 0.8232 0.8374 0.8374 0.6126 0.6126 0.5057 0.5057
0.4518 0.4518 0.4559 0.1158 0.3787 0.3735 0.3393 0.1674 0.1712 0.1752
0.1868 0.2047 0.3071 0.3071 0.2994 0.2308 0.2499 0.2499 0.2402 0.2439
0.2722 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.54807413
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399888.01715743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96411099
PAW double counting = 61544.06257658 -59923.73638990
entropy T*S EENTRO = 0.00274551
eigenvalues EBANDS = -2682.16214702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96598946 eV
energy without entropy = -416.96873497 energy(sigma->0) = -416.96690463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7522
total energy-change (2. order) :-0.1072733E-02 (-0.2820771E-05)
number of electron 674.0000016 magnetization 0.0049843
augmentation part 200.1346235 magnetization 0.0017700
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.340920 electrons x Angstroem
Tr[quadrupol] -14392.663744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003400 eV
added-field ion interaction 33.646153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20612E-02 rms(broyden)= 0.20610E-02
rms(prec ) = 0.27056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
17.0287 10.4717 2.8906 2.8906 2.1184 2.1184 2.5358 2.0730 1.7035 1.1413
0.8341 0.8341 0.9493 0.9128 0.9128 0.8448 0.6632 0.6632 0.5126 0.5061
0.5061 0.4653 0.4653 0.1183 0.4039 0.3785 0.3607 0.3417 0.1674 0.1712
0.1752 0.1868 0.2047 0.3055 0.3055 0.2967 0.2766 0.2714 0.2304 0.2482
0.2482 0.2397 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.29493370
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399888.49816773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96521143
PAW double counting = 61543.94353492 -59923.61602814
entropy T*S EENTRO = 0.00273707
eigenvalues EBANDS = -2681.43148114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96706219 eV
energy without entropy = -416.96979926 energy(sigma->0) = -416.96797455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7116
total energy-change (2. order) :-0.6303456E-03 (-0.1688890E-05)
number of electron 674.0000016 magnetization -0.0026965
augmentation part 200.1350873 magnetization -0.0031072
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.338490 electrons x Angstroem
Tr[quadrupol] -14392.638159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003352 eV
added-field ion interaction 32.396425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12768E-02 rms(broyden)= 0.12766E-02
rms(prec ) = 0.16725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
17.0674 10.6185 2.8847 2.7822 2.7822 2.1343 2.1343 2.1764 1.8543 1.2722
0.9232 0.9232 0.9596 0.8271 0.8271 0.8937 0.7343 0.5854 0.5854 0.5452
0.4953 0.4953 0.4602 0.4602 0.1146 0.3843 0.3777 0.3394 0.3304 0.1674
0.1712 0.1752 0.1866 0.2048 0.3064 0.3064 0.2948 0.2739 0.2293 0.2607
0.2482 0.2482 0.2400 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.04525364
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399888.99239901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96534385
PAW double counting = 61543.59183468 -59923.26378341
entropy T*S EENTRO = 0.00275737
eigenvalues EBANDS = -2679.68889733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96769254 eV
energy without entropy = -416.97044991 energy(sigma->0) = -416.96861166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6697
total energy-change (2. order) :-0.4987756E-03 (-0.1068080E-05)
number of electron 674.0000016 magnetization -0.0038872
augmentation part 200.1353936 magnetization -0.0029490
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.336366 electrons x Angstroem
Tr[quadrupol] -14392.662014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003310 eV
added-field ion interaction 32.193135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85586E-03 rms(broyden)= 0.85554E-03
rms(prec ) = 0.99411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
14.2095 9.9997 3.0630 2.0709 2.0709 2.4617 2.4617 2.0801 1.6866 1.1694
0.8074 0.8074 0.8540 0.8540 0.8817 0.7295 0.6259 0.5270 0.4808 0.4808
0.0953 0.4329 0.3920 0.3768 0.1673 0.1751 0.1712 0.1868 0.3357 0.3218
0.3098 0.3027 0.2806 0.2748 0.2748 0.2652 0.2357 0.2474 0.2393 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.84200545
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399889.48351646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96571554
PAW double counting = 61543.51656519 -59923.18917618
entropy T*S EENTRO = 0.00276226
eigenvalues EBANDS = -2678.99474481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96819132 eV
energy without entropy = -416.97095357 energy(sigma->0) = -416.96911207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6034
total energy-change (2. order) :-0.3508338E-03 (-0.5576055E-06)
number of electron 674.0000016 magnetization -0.0065991
augmentation part 200.1352501 magnetization -0.0056683
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.335477 electrons x Angstroem
Tr[quadrupol] -14392.621812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction 31.107131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84957E-03 rms(broyden)= 0.84927E-03
rms(prec ) = 0.93022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
14.2043 9.9245 3.3577 2.0716 2.0716 2.6449 2.6449 2.0789 1.9009 1.2513
0.8192 0.8192 0.9047 0.8350 0.8350 0.7300 0.6172 0.5761 0.4868 0.4868
0.0957 0.4348 0.4032 0.3828 0.3622 0.1755 0.1672 0.1712 0.1870 0.3359
0.3114 0.3050 0.2983 0.2262 0.2742 0.2742 0.2673 0.2483 0.2426 0.2426
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.75601924
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399889.72194863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96613429
PAW double counting = 61543.84231705 -59923.51663422
entropy T*S EENTRO = 0.00274670
eigenvalues EBANDS = -2677.66937426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96854215 eV
energy without entropy = -416.97128885 energy(sigma->0) = -416.96945772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5201
total energy-change (2. order) :-0.2901081E-03 (-0.5107778E-06)
number of electron 674.0000016 magnetization -0.0014989
augmentation part 200.1353412 magnetization 0.0000402
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.334198 electrons x Angstroem
Tr[quadrupol] -14392.583216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003268 eV
added-field ion interaction 29.991359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66435E-03 rms(broyden)= 0.66398E-03
rms(prec ) = 0.80582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
14.0906 10.0876 3.7904 2.0895 2.0895 2.6629 2.6629 2.0507 2.0507 1.2981
0.8084 0.8084 0.9059 0.9059 0.8653 0.7734 0.7734 0.6137 0.5567 0.4825
0.4825 0.0930 0.4200 0.3989 0.3788 0.1672 0.1756 0.1712 0.1866 0.1971
0.3340 0.3340 0.3079 0.3036 0.2890 0.2776 0.2750 0.2647 0.2460 0.2435
0.2392 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.64027215
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399889.97206179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96623872
PAW double counting = 61543.82115660 -59923.49570705
entropy T*S EENTRO = 0.00275948
eigenvalues EBANDS = -2676.30368805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96883226 eV
energy without entropy = -416.97159173 energy(sigma->0) = -416.96975208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.2196941E-03 (-0.3282855E-06)
number of electron 674.0000016 magnetization 0.0003296
augmentation part 200.1352006 magnetization 0.0007527
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.333294 electrons x Angstroem
Tr[quadrupol] -14392.542341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003250 eV
added-field ion interaction 28.915780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34014E-03 rms(broyden)= 0.33947E-03
rms(prec ) = 0.43918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
14.0695 10.2035 3.9957 2.6681 2.6681 2.0988 2.0988 2.0544 2.0544 1.4183
1.0725 0.8079 0.8079 0.9069 0.8087 0.8087 0.7858 0.6315 0.6040 0.4862
0.4862 0.0930 0.4303 0.4303 0.4028 0.3804 0.1672 0.1711 0.1756 0.1866
0.1983 0.3359 0.3359 0.3080 0.3038 0.2869 0.2771 0.2751 0.2647 0.2461
0.2434 0.2389 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.56471143
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399890.20986754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96652315
PAW double counting = 61543.89239885 -59923.56710627
entropy T*S EENTRO = 0.00275340
eigenvalues EBANDS = -2674.99066266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96905195 eV
energy without entropy = -416.97180535 energy(sigma->0) = -416.96996975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3893
total energy-change (2. order) :-0.9937400E-04 (-0.1556341E-06)
number of electron 674.0000016 magnetization 0.0004797
augmentation part 200.1351180 magnetization 0.0005086
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.332803 electrons x Angstroem
Tr[quadrupol] -14392.447709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003240 eV
added-field ion interaction 26.887311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22121E-03 rms(broyden)= 0.22018E-03
rms(prec ) = 0.26347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
14.1903 10.3034 4.2973 2.6864 2.6864 2.1171 2.1171 2.1020 2.0466 1.6036
1.1618 0.8138 0.8138 0.8595 0.8595 0.8865 0.8030 0.6934 0.6215 0.5139
0.4930 0.4930 0.0917 0.4384 0.4002 0.3797 0.1672 0.1711 0.1757 0.1867
0.1973 0.3419 0.3342 0.3078 0.3032 0.2862 0.2895 0.2730 0.2730 0.2654
0.2361 0.2458 0.2434 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.53625133
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399890.34353688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96663520
PAW double counting = 61543.87867304 -59923.55323677
entropy T*S EENTRO = 0.00275612
eigenvalues EBANDS = -2672.82889105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96915133 eV
energy without entropy = -416.97190744 energy(sigma->0) = -416.97007003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3859
total energy-change (2. order) :-0.6701309E-04 (-0.1391645E-06)
number of electron 674.0000016 magnetization 0.0011675
augmentation part 200.1351191 magnetization 0.0011774
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.332292 electrons x Angstroem
Tr[quadrupol] -14392.303431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003230 eV
added-field ion interaction 23.871692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20220E-03 rms(broyden)= 0.20108E-03
rms(prec ) = 0.24431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
11.7457 4.8645 3.4643 2.3646 2.3646 1.6751 1.6751 1.7950 1.9300 1.4634
1.4634 0.9589 0.8690 0.7568 0.7568 0.6795 0.6300 0.5891 0.5320 0.5320
0.0879 0.4833 0.4449 0.3892 0.3729 0.1671 0.1708 0.1864 0.3305 0.3223
0.1985 0.2179 0.3029 0.2864 0.2755 0.2690 0.2370 0.2443 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.52064262
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399890.47196769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96677091
PAW double counting = 61543.81497636 -59923.48940474
entropy T*S EENTRO = 0.00275221
eigenvalues EBANDS = -2669.68518569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96921834 eV
energy without entropy = -416.97197055 energy(sigma->0) = -416.97013574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.3370867E-04 (-0.7814122E-07)
number of electron 674.0000016 magnetization 0.0005650
augmentation part 200.1351093 magnetization 0.0004115
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.332046 electrons x Angstroem
Tr[quadrupol] -14392.206396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003226 eV
added-field ion interaction 21.872593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14131E-03 rms(broyden)= 0.13971E-03
rms(prec ) = 0.16792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
11.7464 5.2493 3.4638 2.3962 2.3962 1.6718 1.6718 2.0279 1.5823 1.5823
1.8140 0.9849 0.9485 0.7889 0.7889 0.6716 0.6716 0.5873 0.5873 0.5298
0.5298 0.0870 0.4474 0.3913 0.3716 0.3564 0.3303 0.3214 0.1670 0.1707
0.1863 0.1939 0.1997 0.3024 0.2863 0.2756 0.2681 0.2370 0.2441 0.2542
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.52154852
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399890.53475143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96678324
PAW double counting = 61543.78024077 -59923.45458841
entropy T*S EENTRO = 0.00275660
eigenvalues EBANDS = -2667.62343902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96925205 eV
energy without entropy = -416.97200864 energy(sigma->0) = -416.97017091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.2089029E-04 (-0.4667961E-07)
number of electron 674.0000016 magnetization 0.0011642
augmentation part 200.1351307 magnetization 0.0011168
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.331860 electrons x Angstroem
Tr[quadrupol] -14392.158558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003222 eV
added-field ion interaction 20.870182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12560E-03 rms(broyden)= 0.12381E-03
rms(prec ) = 0.16631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
11.7356 5.6266 3.5151 2.4526 2.3505 2.3505 1.7490 1.7490 1.8472 1.6733
1.3407 1.0196 1.0196 0.8322 0.8322 0.7069 0.6641 0.6170 0.6170 0.5233
0.5233 0.5411 0.0871 0.4350 0.3913 0.3722 0.1671 0.1708 0.1846 0.1875
0.1970 0.3312 0.3222 0.2370 0.2440 0.2522 0.2542 0.2689 0.2758 0.2863
0.3045 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.51914070
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399890.57070387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96675955
PAW double counting = 61543.75389747 -59923.42831696
entropy T*S EENTRO = 0.00275424
eigenvalues EBANDS = -2666.58500175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96927294 eV
energy without entropy = -416.97202718 energy(sigma->0) = -416.97019102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2750
total energy-change (2. order) :-0.6830589E-05 (-0.2416354E-07)
number of electron 674.0000016 magnetization 0.0011642
augmentation part 200.1351307 magnetization 0.0011168
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.331731 electrons x Angstroem
Tr[quadrupol] -14392.110312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003219 eV
added-field ion interaction 19.872336 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.52129740
Ewald energy TEWEN = 350088.42156437
-Hartree energ DENC = -399890.60187501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96678291
PAW double counting = 61543.74973905 -59923.42421443
entropy T*S EENTRO = 0.00275584
eigenvalues EBANDS = -2665.55596322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96927977 eV
energy without entropy = -416.97203561 energy(sigma->0) = -416.97019838
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0754 2 -74.0741 3 -74.0761 4 -74.0736 5 -74.0698
6 -74.0556 7 -74.0738 8 -74.0700 9 -74.0570 10 -74.0709
11 -74.0743 12 -74.0721 13 -74.0565 14 -74.0702 15 -74.0702
16 -74.0557 17 -74.5808 18 -74.5732 19 -74.5803 20 -74.5633
21 -74.5791 22 -74.5638 23 -74.5745 24 -74.5445 25 -74.5799
26 -74.5817 27 -74.5660 28 -74.5515 29 -74.5947 30 -74.5904
31 -74.5478 32 -74.5911 33 -74.5412 34 -74.5355 35 -74.5565
36 -74.5474 37 -74.5451 38 -74.5502 39 -74.5513 40 -74.5449
41 -74.5450 42 -74.5525 43 -74.5507 44 -74.5503 45 -74.5488
46 -74.5546 47 -74.5507 48 -74.5433 49 -74.0790 50 -74.0176
51 -74.3508 52 -74.0255 53 -74.0193 54 -74.0387 55 -74.0135
56 -74.0546 57 -74.0185 58 -74.0186 59 -74.0351 60 -74.0490
61 -74.0474 62 -74.0331 63 -74.0548 64 -74.0472 65 -41.7002
66 -41.6632 67 -40.3381 68 -40.8514 69 -78.4184 70 -77.4218
71 -75.6937 72 -75.5697 73 -94.2049
E-fermi : -0.3809 XC(G=0): -5.1700 alpha+bet : -5.3543
Fermi energy: -0.3808997271
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2370 1.00000
2 -21.8795 1.00000
3 -21.7422 1.00000
4 -19.5414 1.00000
5 -10.8689 1.00000
6 -10.5095 1.00000
7 -10.0129 1.00000
8 -9.8573 1.00000
9 -8.6553 1.00000
10 -8.1833 1.00000
11 -8.1786 1.00000
12 -8.1775 1.00000
13 -8.1726 1.00000
14 -8.1664 1.00000
15 -8.1650 1.00000
16 -7.8389 1.00000
17 -7.5278 1.00000
18 -7.4761 1.00000
19 -7.2683 1.00000
20 -7.2427 1.00000
21 -7.2388 1.00000
22 -7.1781 1.00000
23 -7.0990 1.00000
24 -7.0960 1.00000
25 -7.0949 1.00000
26 -7.0858 1.00000
27 -7.0843 1.00000
28 -7.0832 1.00000
29 -7.0809 1.00000
30 -7.0797 1.00000
31 -6.9048 1.00000
32 -6.6371 1.00000
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34 -6.6260 1.00000
35 -6.3423 1.00000
36 -6.3374 1.00000
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60 -5.9723 1.00000
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63 -5.9614 1.00000
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65 -5.9076 1.00000
66 -5.8514 1.00000
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70 -5.8397 1.00000
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72 -5.7561 1.00000
73 -5.5632 1.00000
74 -5.4997 1.00000
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230 -2.5894 1.00000
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233 -2.5054 1.00000
234 -2.4804 1.00000
235 -2.4369 1.00000
236 -2.4330 1.00000
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238 -2.4252 1.00000
239 -2.4218 1.00000
240 -2.4137 1.00000
241 -2.3404 1.00000
242 -2.3258 1.00000
243 -2.3211 1.00000
244 -2.3163 1.00000
245 -2.3142 1.00000
246 -2.2685 1.00000
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250 -2.0494 1.00000
251 -2.0314 1.00000
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253 -2.0290 1.00000
254 -1.9839 1.00000
255 -1.9677 1.00000
256 -1.9627 1.00000
257 -1.9506 1.00000
258 -1.9384 1.00000
259 -1.9342 1.00000
260 -1.9326 1.00000
261 -1.9315 1.00000
262 -1.9037 1.00000
263 -1.9028 1.00000
264 -1.9001 1.00000
265 -1.8981 1.00000
266 -1.8966 1.00000
267 -1.8915 1.00000
268 -1.7558 1.00000
269 -1.7475 1.00000
270 -1.7446 1.00000
271 -1.7374 1.00000
272 -1.7310 1.00000
273 -1.7136 1.00000
274 -1.7117 1.00000
275 -1.6704 1.00000
276 -1.6586 1.00000
277 -1.6541 1.00000
278 -1.6507 1.00000
279 -1.6308 1.00000
280 -1.6108 1.00000
281 -1.6088 1.00000
282 -1.6004 1.00000
283 -1.5972 1.00000
284 -1.5954 1.00000
285 -1.5932 1.00000
286 -1.5877 1.00000
287 -1.4794 1.00000
288 -1.4627 1.00000
289 -1.4620 1.00000
290 -1.4489 1.00000
291 -1.4467 1.00000
292 -1.4432 1.00000
293 -1.4411 1.00000
294 -1.4145 1.00000
295 -1.3477 1.00000
296 -1.3433 1.00000
297 -1.3311 1.00000
298 -1.1535 1.00000
299 -1.1482 1.00000
300 -1.1228 1.00000
301 -0.9539 1.00000
302 -0.9450 1.00000
303 -0.9242 1.00000
304 -0.9178 1.00000
305 -0.9152 1.00000
306 -0.9115 1.00000
307 -0.8690 1.00000
308 -0.8670 1.00000
309 -0.8338 1.00000
310 -0.7280 1.00000
311 -0.7213 1.00000
312 -0.7172 1.00000
313 -0.7123 1.00000
314 -0.7091 1.00000
315 -0.6447 1.00000
316 -0.6165 1.00000
317 -0.6072 1.00000
318 -0.5442 1.00002
319 -0.5197 1.00031
320 -0.5177 1.00038
321 -0.5103 1.00078
322 -0.4129 0.93704
323 -0.4026 0.83118
324 -0.3578 0.15148
325 -0.3549 0.11943
326 -0.3414 0.01268
327 -0.3401 0.00586
328 -0.3387 -0.00062
329 -0.3361 -0.01056
330 -0.3355 -0.01288
331 -0.3322 -0.02216
332 -0.3301 -0.02670
333 -0.3291 -0.02852
334 -0.3279 -0.03029
335 -0.3103 -0.03132
336 -0.2959 -0.01858
337 -0.2931 -0.01616
338 -0.2904 -0.01404
339 -0.1401 -0.00000
340 -0.1357 -0.00000
341 -0.1226 -0.00000
342 -0.1144 -0.00000
343 -0.1133 -0.00000
344 -0.1111 -0.00000
345 -0.1069 -0.00000
346 -0.1062 -0.00000
347 -0.0887 -0.00000
348 -0.0873 -0.00000
349 -0.0829 -0.00000
350 -0.0792 -0.00000
351 -0.0765 -0.00000
352 -0.0742 -0.00000
353 0.0603 -0.00000
354 0.1806 -0.00000
355 0.1823 -0.00000
356 0.1859 -0.00000
357 0.2090 -0.00000
358 0.2109 -0.00000
359 0.2224 -0.00000
360 0.3216 -0.00000
361 0.5548 -0.00000
362 0.5591 -0.00000
363 0.6117 -0.00000
364 1.6689 0.00000
365 1.6701 0.00000
366 1.6717 0.00000
367 1.6742 0.00000
368 1.6754 0.00000
369 1.6760 0.00000
370 1.8235 0.00000
371 1.9602 0.00000
372 1.9858 0.00000
373 1.9972 0.00000
374 2.0095 0.00000
375 2.0125 0.00000
376 2.0223 0.00000
377 2.0263 0.00000
378 2.0907 0.00000
379 2.1828 0.00000
380 2.1904 0.00000
381 2.1968 0.00000
382 2.2070 0.00000
383 2.2140 0.00000
384 2.2236 0.00000
385 2.2653 0.00000
386 2.3431 0.00000
387 2.3526 0.00000
388 2.3871 0.00000
389 2.6885 0.00000
390 2.6951 0.00000
391 2.7002 0.00000
392 3.2971 0.00000
393 3.3210 0.00000
394 3.3257 0.00000
395 3.3332 0.00000
396 3.3473 0.00000
397 3.4342 0.00000
398 4.0225 0.00000
399 4.1361 0.00000
400 4.2099 0.00000
401 4.3097 0.00000
402 4.3347 0.00000
403 4.4004 0.00000
404 4.6051 0.00000
405 4.9605 0.00000
406 5.1227 0.00000
407 5.1514 0.00000
408 5.1667 0.00000
409 5.1797 0.00000
410 5.2054 0.00000
411 5.2103 0.00000
412 5.2799 0.00000
413 5.3842 0.00000
414 5.5585 0.00000
415 5.5931 0.00000
416 5.6812 0.00000
417 5.6972 0.00000
418 5.7106 0.00000
419 5.7555 0.00000
420 5.8619 0.00000
421 5.8846 0.00000
422 6.0018 0.00000
423 6.0546 0.00000
424 6.1601 0.00000
425 6.1978 0.00000
426 6.2492 0.00000
427 6.2737 0.00000
428 6.3124 0.00000
429 6.3394 0.00000
430 6.4448 0.00000
431 6.6748 0.00000
432 6.7600 0.00000
433 6.8006 0.00000
434 6.8360 0.00000
435 6.8699 0.00000
436 6.9027 0.00000
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438 6.9905 0.00000
439 7.0002 0.00000
440 7.0134 0.00000
441 7.1071 0.00000
442 7.2321 0.00000
443 7.2655 0.00000
444 7.3936 0.00000
445 7.4313 0.00000
446 7.4417 0.00000
447 7.4940 0.00000
448 7.5239 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2368 1.00000
2 -21.8793 1.00000
3 -21.7421 1.00000
4 -19.5413 1.00000
5 -10.8688 1.00000
6 -10.5094 1.00000
7 -9.8582 1.00000
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26 -6.9852 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.68521
E6 (eV) : -19.9107
E8 (eV) : -17.7746
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385685.71061384916.86799************ -180.17544 344.76472 170.97699
Hartree395804.55926395210.49957************ -72.18323 231.84345 187.88341
E(xc) -2991.13014 -2991.85970 -3010.41623 -0.48738 0.47424 -0.16037
Local ************************799466.11335 226.96629 -570.12422 -368.08528
n-local 312.42666 310.91621 250.72066 0.00381 0.21112 -0.64273
augment 3335.94829 3337.18725 3448.41197 1.38408 -0.91950 0.67397
Kinetic 9855.99509 9861.63947 10165.75631 26.61627 -8.33154 11.25406
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65607 -39.59030 -26.57728 -0.00005 -0.01856 -0.03415
-------------------------------------------------------------------------------------
Total -65.48539 -66.33141 8.93161 2.12435 -2.10029 1.86590
in kB -33.92516 -34.36345 4.62708 1.10054 -1.08807 0.96664
external pressure = -21.22 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.163E+01 0.112E+01 -.784E+03 -.166E+01 -.108E+01 0.783E+03 0.342E-01 -.357E-01 0.548E+00 -.661E-03 -.807E-04 -.456E-02
0.103E+01 -.124E+02 -.775E+03 -.109E+01 0.125E+02 0.775E+03 0.618E-01 -.119E-01 0.570E+00 -.298E-03 0.340E-03 -.467E-02
-.399E+01 0.393E+01 -.793E+03 0.398E+01 -.393E+01 0.792E+03 0.149E-01 0.976E-02 0.401E+00 -.462E-03 0.409E-03 -.450E-02
-.383E+02 0.204E+02 -.243E+04 0.388E+02 -.204E+02 0.243E+04 -.510E+00 0.498E-01 0.680E+00 0.538E-03 -.465E-03 -.165E-02
0.452E+01 0.773E+02 -.256E+04 -.432E+01 -.777E+02 0.256E+04 -.210E+00 0.365E+00 0.962E+00 0.659E-03 -.597E-04 -.147E-02
0.589E+02 0.185E+02 -.244E+04 -.590E+02 -.186E+02 0.244E+04 0.122E+00 0.977E-01 0.198E+01 0.136E-03 0.335E-04 -.114E-02
-.313E+02 0.519E+02 -.260E+04 0.313E+02 -.519E+02 0.260E+04 -.157E-02 0.201E-01 0.691E+00 0.185E-03 -.268E-04 -.177E-02
0.107E+02 -.809E+02 -.253E+04 -.105E+02 0.813E+02 0.253E+04 -.200E+00 -.410E+00 0.799E+00 -.869E-04 0.119E-03 -.145E-02
0.481E+01 -.210E+02 -.263E+04 -.482E+01 0.210E+02 0.263E+04 0.174E-01 0.171E-01 0.927E+00 -.397E-03 0.515E-03 -.153E-02
0.419E+02 -.466E+02 -.259E+04 -.420E+02 0.468E+02 0.259E+04 0.148E+00 -.251E+00 0.726E+00 -.320E-03 0.387E-03 -.128E-02
0.149E+01 0.118E+02 -.263E+04 -.148E+01 -.118E+02 0.263E+04 -.839E-02 0.241E-01 0.937E+00 0.290E-03 0.825E-04 -.140E-02
0.319E+02 0.400E+02 -.260E+04 -.321E+02 -.404E+02 0.260E+04 0.211E+00 0.387E+00 0.119E+01 -.257E-04 -.514E-04 -.119E-02
0.350E+02 0.663E+01 -.260E+04 -.354E+02 -.661E+01 0.259E+04 0.396E+00 -.227E-01 0.105E+01 -.388E-03 0.282E-03 -.135E-02
-.621E+01 0.163E+02 -.263E+04 0.620E+01 -.163E+02 0.263E+04 0.103E-02 -.612E-02 0.974E+00 -.824E-03 -.787E-04 -.150E-02
-.519E+02 0.975E+01 -.258E+04 0.520E+02 -.974E+01 0.258E+04 -.571E-01 -.489E-02 0.828E+00 -.293E-03 -.186E-03 -.177E-02
-.538E+01 0.262E+01 -.263E+04 0.538E+01 -.269E+01 0.263E+04 -.434E-02 0.716E-01 0.982E+00 0.345E-03 -.366E-03 -.136E-02
-.432E+02 -.549E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.410E-02 0.244E-01 0.578E+00 0.473E-03 -.275E-03 -.153E-02
-.856E+00 -.310E+02 -.262E+04 0.882E+00 0.310E+02 0.262E+04 -.224E-01 0.282E-01 0.952E+00 -.239E-03 0.343E-04 -.138E-02
-.106E+02 -.203E+02 -.262E+04 0.106E+02 0.203E+02 0.262E+04 0.382E-01 -.317E-02 0.976E+00 -.610E-04 0.619E-04 -.150E-02
-.431E+02 0.927E+02 -.269E+03 0.468E+02 -.100E+03 0.267E+03 -.351E+01 0.724E+01 0.164E+01 0.154E-04 -.637E-04 0.732E-04
-.451E+02 -.662E+02 -.243E+03 0.495E+02 0.729E+02 0.237E+03 -.370E+01 -.592E+01 0.501E+01 0.174E-04 -.166E-04 0.487E-04
-.372E+02 0.432E+00 -.316E+03 0.446E+02 0.106E+00 0.318E+03 -.725E+01 -.456E+00 -.213E+01 -.835E-05 -.289E-04 0.854E-04
0.573E+02 -.759E+02 -.326E+03 -.612E+02 0.828E+02 0.328E+03 0.395E+01 -.700E+01 -.167E+01 -.461E-04 0.105E-04 0.111E-03
0.746E+01 0.298E+02 -.166E+04 -.365E+02 -.239E+02 0.169E+04 0.280E+02 -.658E+01 -.255E+02 0.634E-05 -.182E-03 0.310E-03
0.140E+03 0.640E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.166E+02 0.371E+02 0.631E+01 -.180E-03 -.131E-03 0.533E-03
-.315E+03 0.313E+02 -.145E+04 0.362E+03 -.335E+02 0.145E+04 -.474E+02 0.262E+01 0.433E+01 0.288E-03 -.208E-03 0.111E-02
0.121E+03 -.216E+03 -.142E+04 -.138E+03 0.248E+03 0.144E+04 0.183E+02 -.342E+02 -.209E+02 -.159E-03 0.142E-03 0.129E-02
0.103E+03 0.133E+03 -.147E+04 -.108E+03 -.143E+03 0.147E+04 0.539E+01 0.118E+02 -.511E+00 0.944E-04 -.272E-03 0.106E-02
-----------------------------------------------------------------------------------------------
-.103E+02 -.475E+01 0.338E+02 -.284E-13 -.284E-13 -.591E-11 0.103E+02 0.475E+01 -.336E+02 0.101E-04 -.748E-03 -.214E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08822 6.40142 29.05168 -0.008797 0.008459 -0.217692
9.70220 8.80207 29.05177 -0.001642 -0.004805 -0.219615
8.31622 6.40136 29.05186 0.005797 0.008035 -0.215635
6.93056 8.80178 29.05230 -0.002976 0.004875 -0.252071
12.47368 4.00110 29.05070 -0.011829 -0.004947 -0.207352
11.08776 1.60043 29.05173 -0.024434 -0.006794 -0.253529
9.70215 4.00131 29.05209 -0.002898 -0.002693 -0.249609
2.77280 1.60047 29.05089 -0.012181 0.000346 -0.210352
15.24575 8.80206 29.05194 -0.003568 0.025294 -0.245154
13.85989 6.40180 29.05099 -0.005559 0.017757 -0.209116
12.47391 8.80186 29.05190 0.000250 0.005583 -0.247290
5.54469 6.40165 29.05140 0.000600 0.015209 -0.207568
8.31650 1.60063 29.05191 0.018583 -0.007624 -0.252236
6.93070 4.00110 29.05135 0.011283 -0.001459 -0.207882
5.54490 1.60066 29.05098 0.009968 -0.006369 -0.208818
4.15895 4.00118 29.05090 -0.003658 0.002576 -0.234213
12.47361 7.20168 2.26533 -0.004346 -0.030057 0.168219
11.08782 4.80161 2.26539 0.018592 0.005937 0.159680
9.70203 7.20166 2.26519 0.003050 -0.009865 0.223468
2.77308 4.80102 2.26498 0.051305 -0.049537 0.300051
5.54446 0.00052 2.26527 -0.020555 -0.006786 0.162553
4.15856 2.40141 2.26491 -0.024482 0.049166 0.277135
2.77278 0.00039 2.26544 0.021486 0.002370 0.148674
1.38678 2.40088 2.26497 0.101456 0.048273 0.233645
8.31624 4.80164 2.26568 0.007410 0.013134 0.149612
6.93058 7.20154 2.26550 0.014278 -0.003098 0.156138
5.54401 4.80106 2.26564 -0.059114 -0.037344 0.252232
4.15864 7.20145 2.26565 -0.002313 -0.090427 0.193892
9.70191 2.40042 2.26535 0.026512 -0.030506 0.157830
8.31653 0.00067 2.26553 0.016722 0.010139 0.160145
6.93036 2.40095 2.26556 -0.074225 0.026337 0.186343
0.00052 0.00052 2.26578 0.002057 0.015186 0.144694
5.53473 3.19857 4.53224 0.010412 0.003099 0.046945
4.16071 5.58818 4.53816 0.002764 0.002705 0.054663
2.78598 3.20229 4.54526 -0.001268 0.000108 0.050880
12.47467 5.59715 4.51977 0.002646 -0.004486 0.069819
6.93660 0.79655 4.51381 -0.002177 0.007374 0.069941
11.09223 7.99627 4.51816 0.007369 0.008114 0.059544
4.16012 0.79142 4.51720 0.001689 0.010864 0.071795
13.86494 7.99726 4.51321 0.001843 -0.000383 0.069589
9.70375 5.59386 4.52174 0.001548 -0.011170 0.057127
8.32299 3.18955 4.50809 -0.010693 0.002703 0.077058
6.93482 5.60030 4.51456 -0.005848 -0.013051 0.075128
11.09303 3.19345 4.51332 -0.001889 -0.000978 0.072477
8.31706 7.99607 4.51972 -0.010176 0.007780 0.059514
1.38681 0.79760 4.51296 -0.000347 0.004363 0.066522
5.54309 8.00011 4.51126 -0.003199 -0.002990 0.071223
9.70463 0.79475 4.52479 0.001338 0.005625 0.059111
6.95903 3.98651 6.78453 -0.011421 0.008892 -0.007220
5.55804 1.56478 6.81213 -0.009088 0.023153 -0.010083
4.16135 3.98136 6.88355 0.019010 -0.009302 -0.171045
8.32430 1.58486 6.83294 -0.000483 0.008142 -0.021583
5.56059 6.40903 6.81119 -0.006355 -0.029649 -0.002717
15.24946 8.79104 6.82654 0.004271 0.007904 -0.034378
13.85227 6.40505 6.81930 0.010460 -0.018230 -0.021663
12.48004 8.78772 6.82357 -0.004078 0.000023 -0.035813
2.76715 1.56602 6.81425 0.012555 0.021279 -0.013007
12.45561 3.99103 6.81879 0.023354 -0.002288 -0.022629
11.09058 1.58758 6.82564 -0.008152 -0.004493 -0.027737
9.70986 3.98805 6.82812 -0.011728 0.003519 -0.030453
9.70658 8.78248 6.82473 -0.005390 0.001397 -0.034917
8.32469 6.39128 6.83651 -0.008220 -0.009856 -0.011295
6.93394 8.78838 6.82314 0.003040 -0.003217 -0.037510
11.08822 6.39102 6.82734 -0.001275 -0.002156 -0.035338
7.20632 3.37770 9.62516 0.184036 -0.090565 -0.096625
7.20263 4.88556 9.25678 0.630435 0.801423 -0.935820
5.17497 4.13512 9.39602 0.127767 0.083237 -0.015647
3.78017 4.89308 9.32159 0.049603 -0.095323 0.043390
6.77452 4.23520 9.82877 -0.972784 -0.653475 -1.494177
4.22602 4.04415 9.11691 -0.613489 0.026612 -0.014627
8.49181 4.46791 11.71926 -1.169445 0.373213 0.239876
6.41772 5.75429 12.55879 1.384847 -2.278279 -1.978887
7.01886 4.52135 11.87593 0.331749 1.851998 4.302389
-----------------------------------------------------------------------------------
total drift: 0.000167 0.000365 -0.001064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6544936681 eV
energy without entropy= -454.6572495059 energy(sigma->0) = -454.65541228
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.377 0.217 7.204 7.798
5 0.376 0.217 7.204 7.798
6 0.377 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.199 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.843
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.844
24 0.366 0.276 7.203 7.844
25 0.367 0.277 7.199 7.844
26 0.368 0.278 7.199 7.844
27 0.366 0.276 7.199 7.841
28 0.366 0.276 7.202 7.845
29 0.368 0.278 7.197 7.843
30 0.367 0.278 7.197 7.843
31 0.366 0.276 7.203 7.845
32 0.368 0.278 7.197 7.843
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.203 7.794
53 0.375 0.214 7.212 7.801
54 0.376 0.214 7.201 7.791
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.201 7.793
61 0.376 0.215 7.201 7.791
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.791
64 0.376 0.215 7.200 7.791
65 1.145 0.613 0.351 2.109
66 1.167 0.659 0.366 2.192
67 1.153 0.726 0.344 2.223
68 1.163 0.618 0.347 2.127
69 0.148 0.646 0.000 0.794
70 0.147 0.641 0.000 0.787
71 0.155 0.621 0.000 0.776
72 0.156 0.613 0.000 0.769
73 0.532 0.675 0.094 1.301
--------------------------------------------------
tot 29.50 21.55 462.37 513.41
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): 6036.808
User time (sec): 4658.584
System time (sec): 1378.224
Elapsed time (sec): 6040.209
Maximum memory used (kb): 215680.
Average memory used (kb): N/A
Minor page faults: 233844
Major page faults: 0
Voluntary context switches: 3331