iterations/neb3_max1_image03_iter26_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 2024.10.15 23:01:24
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 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.80 26 2.80
19 2.80
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 2 2.77 3 2.77 32 2.80 23 2.80
26 2.80
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.80 24 2.80
20 2.81
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.667 0.417 0.999- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.80 18 2.80
29 2.80
8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.81
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.80 29 2.80
31 2.80
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.81
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.80 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.80 1 2.80 7 2.80
19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.001 0.500 0.079- 36 2.75 22 2.76 27 2.76 24 2.76 34 2.76 28 2.77 35 2.77 18 2.77
17 2.78 16 2.80 5 2.81 10 2.81
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 2 2.80 15 2.80 11 2.80
22 0.250 0.250 0.079- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.76 35 2.77 31 2.77 23 2.77
21 2.78 16 2.80 8 2.80 15 2.81
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.80 8 2.80 4 2.80
24 0.001 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.80 14 2.80 7 2.80
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 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.250 0.500 0.079- 43 2.76 20 2.76 34 2.76 33 2.76 22 2.76 28 2.77 31 2.77 26 2.78
25 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.78 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.76 31 2.77 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.76 20 2.76 36 2.77 43 2.77 28 2.78 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78
46 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.61 60 2.75 52 2.76 42 2.76 62 2.77 33 2.77 43 2.78 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 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
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 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 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 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.77 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
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 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 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 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.476 0.352 0.331- 69 0.98 66 1.59 67 2.21
66 0.397 0.512 0.317- 69 0.99 65 1.59 67 2.21 49 2.61
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.59 65 2.21 66 2.21 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.65
69 0.387 0.439 0.334- 65 0.98 66 0.99 67 1.59
70 0.168 0.421 0.314- 68 0.98 67 1.01
71 0.529 0.469 0.404-
72 0.283 0.598 0.430-
73 0.404 0.467 0.417-
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)
0.666620340 0.666765260 0.999398010
0.416714770 0.916665340 0.999391880
0.416717240 0.666762330 0.999407010
0.166673590 0.916733790 0.999307830
0.916640760 0.416661020 0.999414220
0.916562550 0.166635420 0.999299000
0.666699520 0.416680880 0.999312710
0.166628120 0.166693380 0.999406440
0.916585280 0.916907100 0.999325340
0.916597890 0.666848610 0.999416680
0.666691990 0.916743130 0.999318120
0.166654690 0.666825920 0.999425670
0.666878380 0.166634430 0.999305360
0.416799150 0.416689880 0.999420640
0.416810560 0.166644480 0.999414970
0.166676510 0.416721220 0.999348140
0.750123590 0.749786900 0.078367320
0.750134880 0.500086480 0.078343990
0.500105130 0.749943170 0.078513060
0.000600360 0.499628690 0.078715820
0.499929590 0.999969780 0.078350010
0.249675390 0.250433410 0.078655650
0.250186360 0.000037800 0.078314380
0.000537860 0.250406580 0.078532480
0.500031550 0.500139430 0.078321890
0.250169080 0.749984210 0.078342480
0.249779930 0.499720900 0.078595890
0.000388080 0.749298570 0.078439950
0.750337990 0.249774220 0.078342360
0.750120080 0.000112320 0.078344960
0.499423150 0.250242160 0.078416960
0.999981140 0.000146640 0.078306800
0.332676320 0.333128210 0.156201030
0.084237920 0.582063420 0.156426000
0.084474900 0.333479770 0.156679640
0.833675010 0.582896900 0.155824180
0.584105410 0.083000230 0.155596370
0.584060690 0.832867690 0.155720490
0.333953520 0.082467880 0.155738450
0.834083630 0.832915310 0.155567950
0.583964710 0.582478590 0.155838840
0.584493490 0.332189250 0.155400110
0.333848050 0.583182780 0.155628080
0.834203660 0.332563970 0.155592700
0.333624480 0.832837400 0.155771790
0.083497500 0.083078380 0.155561030
0.083306790 0.833191950 0.155497060
0.833895720 0.082801990 0.155936110
0.419918890 0.415232070 0.233475090
0.419627250 0.163138510 0.234488470
0.168001860 0.414628080 0.236571760
0.668213950 0.165098200 0.235168310
0.167778560 0.667284790 0.234463110
0.917604210 0.915647980 0.234910440
0.915970250 0.666954380 0.234696740
0.667953000 0.915242620 0.234807290
0.167987440 0.163268690 0.234565760
0.915731650 0.415633960 0.234686970
0.917570250 0.165302930 0.234905730
0.667996250 0.415383250 0.234981550
0.418054520 0.914699770 0.234848330
0.417968490 0.665570170 0.235332990
0.167751870 0.915276810 0.234783440
0.667256930 0.665596950 0.234935650
0.475950210 0.351636210 0.330756360
0.396575640 0.511952810 0.316899560
0.250648490 0.431145850 0.323006080
0.085702190 0.510505640 0.320982000
0.386800170 0.439108950 0.333566030
0.168226780 0.421233670 0.313949190
0.529197040 0.468987880 0.404466420
0.283049630 0.598487230 0.429749570
0.404051390 0.466834790 0.416988670
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)
0.66662034 0.66676526 0.99939801
0.41671477 0.91666534 0.99939188
0.41671724 0.66676233 0.99940701
0.16667359 0.91673379 0.99930783
0.91664076 0.41666102 0.99941422
0.91656255 0.16663542 0.99929900
0.66669952 0.41668088 0.99931271
0.16662812 0.16669338 0.99940644
0.91658528 0.91690710 0.99932534
0.91659789 0.66684861 0.99941668
0.66669199 0.91674313 0.99931812
0.16665469 0.66682592 0.99942567
0.66687838 0.16663443 0.99930536
0.41679915 0.41668988 0.99942064
0.41681056 0.16664448 0.99941497
0.16667651 0.41672122 0.99934814
0.75012359 0.74978690 0.07836732
0.75013488 0.50008648 0.07834399
0.50010513 0.74994317 0.07851306
0.00060036 0.49962869 0.07871582
0.49992959 0.99996978 0.07835001
0.24967539 0.25043341 0.07865565
0.25018636 0.00003780 0.07831438
0.00053786 0.25040658 0.07853248
0.50003155 0.50013943 0.07832189
0.25016908 0.74998421 0.07834248
0.24977993 0.49972090 0.07859589
0.00038808 0.74929857 0.07843995
0.75033799 0.24977422 0.07834236
0.75012008 0.00011232 0.07834496
0.49942315 0.25024216 0.07841696
0.99998114 0.00014664 0.07830680
0.33267632 0.33312821 0.15620103
0.08423792 0.58206342 0.15642600
0.08447490 0.33347977 0.15667964
0.83367501 0.58289690 0.15582418
0.58410541 0.08300023 0.15559637
0.58406069 0.83286769 0.15572049
0.33395352 0.08246788 0.15573845
0.83408363 0.83291531 0.15556795
0.58396471 0.58247859 0.15583884
0.58449349 0.33218925 0.15540011
0.33384805 0.58318278 0.15562808
0.83420366 0.33256397 0.15559270
0.33362448 0.83283740 0.15577179
0.08349750 0.08307838 0.15556103
0.08330679 0.83319195 0.15549706
0.83389572 0.08280199 0.15593611
0.41991889 0.41523207 0.23347509
0.41962725 0.16313851 0.23448847
0.16800186 0.41462808 0.23657176
0.66821395 0.16509820 0.23516831
0.16777856 0.66728479 0.23446311
0.91760421 0.91564798 0.23491044
0.91597025 0.66695438 0.23469674
0.66795300 0.91524262 0.23480729
0.16798744 0.16326869 0.23456576
0.91573165 0.41563396 0.23468697
0.91757025 0.16530293 0.23490573
0.66799625 0.41538325 0.23498155
0.41805452 0.91469977 0.23484833
0.41796849 0.66557017 0.23533299
0.16775187 0.91527681 0.23478344
0.66725693 0.66559695 0.23493565
0.47595021 0.35163621 0.33075636
0.39657564 0.51195281 0.31689956
0.25064849 0.43114585 0.32300608
0.08570219 0.51050564 0.32098200
0.38680017 0.43910895 0.33356603
0.16822678 0.42123367 0.31394919
0.52919704 0.46898788 0.40446642
0.28304963 0.59848723 0.42974957
0.40405139 0.46683479 0.41698867
position of ions in cartesian coordinates (Angst):
11.08693292 6.40197135 29.03492075
9.70156346 8.80139622 29.03474266
8.31626600 6.40194322 29.03518222
6.92976135 8.80205345 29.03230080
12.47244396 4.00058622 29.03539169
11.08557245 1.59995616 29.03204427
9.70148053 4.00077691 29.03244258
2.77144572 1.60051266 29.03516566
15.24491800 8.80371749 29.03280951
13.85887106 6.40277164 29.03546316
12.47346712 8.80214313 29.03259975
5.54420003 6.40255378 29.03572434
8.31734354 1.59994665 29.03222904
6.93091001 4.00086332 29.03557821
5.54492234 1.60004315 29.03541348
4.15799904 4.00116423 29.03347191
12.47295141 7.19910670 2.27675951
11.08887479 4.80159887 2.27608172
9.70188803 7.20060713 2.28099361
2.77632279 4.79720338 2.28688428
11.08595184 9.60124689 2.27625661
4.15639117 2.40454566 2.28513619
2.77400069 0.00036294 2.27522148
1.39407956 2.40428806 2.28155781
8.31629771 4.80210727 2.27543966
6.93109954 7.20100118 2.27603785
5.53946293 4.79808874 2.28340002
4.15800176 7.19441798 2.27886959
9.70353315 2.39821643 2.27603436
8.31712895 0.00107844 2.27610990
6.92425942 2.40270937 2.27820167
11.08750378 0.00140797 2.27500126
5.53502866 3.19854285 4.53801637
4.16057686 5.58870349 4.54455229
2.78519320 3.20191837 4.55192114
12.47413128 5.59670618 4.52706797
6.93602589 0.79692978 4.52044954
11.09238285 7.99680998 4.52405552
4.15966585 0.79181841 4.52457730
13.86462616 7.99726721 4.51962387
9.70329928 5.59268976 4.52749388
8.32169537 3.18952739 4.51474771
6.93418452 5.59945107 4.52137079
11.09228429 3.19312528 4.52034291
8.31565373 7.99651915 4.52554591
1.38626928 0.79768014 4.51942283
5.54237196 7.99992338 4.51756434
9.70432714 0.79502637 4.53031980
6.95741696 3.98686610 6.78301404
5.55671553 1.56638045 6.81245517
4.16108985 3.98106687 6.87297977
8.32363485 1.58519648 6.83220616
5.55920398 6.40695963 6.81171840
15.24923490 8.79162800 6.82471442
13.85249881 6.40378719 6.81850592
12.47912981 8.78773593 6.82171766
2.76753177 1.56763038 6.81470063
12.45667130 3.99072487 6.81822208
11.08935812 1.58716221 6.82457758
9.70866389 3.98831766 6.82678034
9.70552109 8.78252373 6.82290997
8.32352981 6.39049665 6.83699051
6.93363944 8.78806420 6.82102476
11.08751426 6.39075378 6.82544683
7.22609013 3.37624810 9.60926938
7.23477926 4.91553387 9.20669595
5.16895020 4.13966285 9.38410507
3.78013410 4.90163882 9.32530067
6.72259331 4.21612085 9.69089707
4.20020127 4.04449069 9.12098059
8.46696552 4.50300451 11.75072427
6.45582698 5.74639731 12.48526071
7.06755267 4.48233153 12.11452581
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4216363E+04 (-0.2538190E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.861483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211437
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399941.80475306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73708895
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00206191
eigenvalues EBANDS = 2458.10373906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.36339082 eV
energy without entropy = 4216.36132891 energy(sigma->0) = 4216.36270352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4322014E+04 (-0.3927473E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.861483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211437
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399941.80475306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73708895
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00268269
eigenvalues EBANDS = -1863.90532510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.65041794 eV
energy without entropy = -105.64773525 energy(sigma->0) = -105.64952371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215493E+03 (-0.3007376E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.861483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211437
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399941.80475306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73708895
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01376051
eigenvalues EBANDS = -2185.47104670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19969633 eV
energy without entropy = -427.21345685 energy(sigma->0) = -427.20428317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8507902E+01 (-0.8409365E+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 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.861483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211437
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399941.80475306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73708895
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01520278
eigenvalues EBANDS = -2193.98039070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.70759806 eV
energy without entropy = -435.72280085 energy(sigma->0) = -435.71266566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2917460E+00 (-0.2911071E+00)
number of electron 674.0000014 magnetization 69.8809669
augmentation part 188.3692773 magnetization 53.6077021
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14400.861483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10006E+02 rms(broyden)= 0.10006E+02
rms(prec ) = 0.10080E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211437
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399941.80475306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73708895
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01513440
eigenvalues EBANDS = -2194.27206828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.99934403 eV
energy without entropy = -436.01447843 energy(sigma->0) = -436.00438883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4881216E+02 (-0.1095490E+02)
number of electron 674.0000015 magnetization 66.9628417
augmentation part 199.4596937 magnetization 50.7533389
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.757448 electrons x Angstroem
Tr[quadrupol] -14386.221286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016785 eV
added-field ion interaction 11.457183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71673E+01 rms(broyden)= 0.71667E+01
rms(prec ) = 0.76082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09257923
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399084.45988107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.87368960
PAW double counting = 52114.32142468 -50406.39070703
entropy T*S EENTRO = 0.02944493
eigenvalues EBANDS = -2929.47495487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.18718864 eV
energy without entropy = -387.21663357 energy(sigma->0) = -387.19700361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.3519207E+03 (-0.3787585E+02)
number of electron 674.0000014 magnetization 65.3244812
augmentation part 183.0235162 magnetization 46.1509434
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.037585 electrons x Angstroem
Tr[quadrupol] -14408.515200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.066436 eV
added-field ion interaction -127.352636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13936E+02 rms(broyden)= 0.13935E+02
rms(prec ) = 0.18514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
1.1097 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.23310894
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -400008.93652115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38887272
PAW double counting = 56252.44012402 -54579.30125346
entropy T*S EENTRO = -0.00812008
eigenvalues EBANDS = -2174.74531227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -739.10788539 eV
energy without entropy = -739.09976531 energy(sigma->0) = -739.10517870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.2375702E+03 (-0.1160488E+02)
number of electron 674.0000015 magnetization 62.5698191
augmentation part 196.4651829 magnetization 50.2186941
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.697590 electrons x Angstroem
Tr[quadrupol] -14406.125766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.212893 eV
added-field ion interaction 72.998364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91083E+01 rms(broyden)= 0.91080E+01
rms(prec ) = 0.10514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
1.4440 0.3539 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.43765214
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399692.77093736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84817296
PAW double counting = 58286.12631817 -56638.19020383
entropy T*S EENTRO = -0.01456518
eigenvalues EBANDS = -2429.79534913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.53769633 eV
energy without entropy = -501.52313115 energy(sigma->0) = -501.53284127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.1039232E+03 (-0.6941104E+01)
number of electron 674.0000015 magnetization 60.3593904
augmentation part 201.6264661 magnetization 47.4762146
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.236211 electrons x Angstroem
Tr[quadrupol] -14384.104457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 4.277695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50024E+01 rms(broyden)= 0.50022E+01
rms(prec ) = 0.62584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.7494 0.5685 0.4097 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.92824388
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399059.98079536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21830069
PAW double counting = 60968.93316005 -59350.01316536
entropy T*S EENTRO = 0.01657909
eigenvalues EBANDS = -2865.53803239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.61449351 eV
energy without entropy = -397.63107260 energy(sigma->0) = -397.62001987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.1289622E+01 (-0.4410769E+01)
number of electron 674.0000015 magnetization 58.7359802
augmentation part 200.3582891 magnetization 43.9247369
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.859851 electrons x Angstroem
Tr[quadrupol] -14401.162740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101196 eV
added-field ion interaction -39.230403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48657E+01 rms(broyden)= 0.48652E+01
rms(prec ) = 0.67723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
1.9158 0.6842 0.1302 0.3513 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.32058183
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399497.14462693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95820330
PAW double counting = 61443.83335124 -59818.28390967
entropy T*S EENTRO = -0.02655874
eigenvalues EBANDS = -2392.38237258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.90411565 eV
energy without entropy = -398.87755691 energy(sigma->0) = -398.89526273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) : 0.8438231E+01 (-0.2418295E+01)
number of electron 674.0000015 magnetization 56.9273017
augmentation part 199.6241436 magnetization 41.4331862
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.127960 electrons x Angstroem
Tr[quadrupol] -14412.354130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction -3.080880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47232E+01 rms(broyden)= 0.47229E+01
rms(prec ) = 0.61785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.2163 0.7561 0.3950 0.3950 0.1346 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57082243
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399750.59263963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32898644
PAW double counting = 61919.47831808 -60295.02223715
entropy T*S EENTRO = 0.00275943
eigenvalues EBANDS = -2168.05311029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.46588478 eV
energy without entropy = -390.46864421 energy(sigma->0) = -390.46680459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9963
total energy-change (2. order) : 0.1487175E+02 (-0.8119276E+00)
number of electron 674.0000015 magnetization 56.0338257
augmentation part 200.5955850 magnetization 40.7183734
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.568413 electrons x Angstroem
Tr[quadrupol] -14403.114695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009452 eV
added-field ion interaction 20.469407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27705E+01 rms(broyden)= 0.27697E+01
rms(prec ) = 0.34350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.0535 0.6808 0.6808 0.3394 0.3394 0.1328 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.11213528
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399549.42410681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33811189
PAW double counting = 62707.27871638 -61092.42176550
entropy T*S EENTRO = -0.00717045
eigenvalues EBANDS = -2366.29127459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59413790 eV
energy without entropy = -375.58696745 energy(sigma->0) = -375.59174775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) : 0.2083861E+00 (-0.2702699E+00)
number of electron 674.0000015 magnetization 55.4089696
augmentation part 200.8978973 magnetization 39.4313240
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.651047 electrons x Angstroem
Tr[quadrupol] -14400.026348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012400 eV
added-field ion interaction 17.617704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23332E+01 rms(broyden)= 0.23331E+01
rms(prec ) = 0.30015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
2.0572 0.5885 0.5885 0.3757 0.3757 0.3850 0.1335 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25748424
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399479.03221158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80210594
PAW double counting = 62321.55502060 -60703.17600798
entropy T*S EENTRO = -0.00596091
eigenvalues EBANDS = -2436.60739796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38575175 eV
energy without entropy = -375.37979085 energy(sigma->0) = -375.38376478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.7103078E+00 (-0.1182015E+00)
number of electron 674.0000015 magnetization 54.1406688
augmentation part 200.9263446 magnetization 38.2376818
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.603651 electrons x Angstroem
Tr[quadrupol] -14398.208409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010661 eV
added-field ion interaction 21.738368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15387E+01 rms(broyden)= 0.15386E+01
rms(prec ) = 0.18350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
2.1038 0.7128 0.7128 0.5956 0.3590 0.3590 0.1332 0.2113 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.37988870
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399435.04201876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00402166
PAW double counting = 62296.42894940 -60677.71955744
entropy T*S EENTRO = -0.01198504
eigenvalues EBANDS = -2482.53595837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.67544396 eV
energy without entropy = -374.66345892 energy(sigma->0) = -374.67144895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.3101858E+01 (-0.1164098E+00)
number of electron 674.0000015 magnetization 52.1056292
augmentation part 201.0171090 magnetization 36.0426419
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.571479 electrons x Angstroem
Tr[quadrupol] -14394.358825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009555 eV
added-field ion interaction 20.579803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11979E+01 rms(broyden)= 0.11978E+01
rms(prec ) = 0.13202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6202
2.0666 0.8778 0.8778 0.5668 0.5668 0.3483 0.3483 0.1332 0.2021 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.22242968
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399364.36539526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90247704
PAW double counting = 62391.17935303 -60773.56706673
entropy T*S EENTRO = -0.00414974
eigenvalues EBANDS = -2550.96616601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.77730210 eV
energy without entropy = -377.77315236 energy(sigma->0) = -377.77591886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.6169785E+01 (-0.1392550E+00)
number of electron 674.0000015 magnetization 49.9827222
augmentation part 200.8907612 magnetization 34.9659719
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.627166 electrons x Angstroem
Tr[quadrupol] -14392.865575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011507 eV
added-field ion interaction 18.842699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15791E+01 rms(broyden)= 0.15790E+01
rms(prec ) = 0.19499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
1.7671 1.0698 1.0698 0.7079 0.7079 0.3400 0.3400 0.3365 0.1332 0.2216
0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48337284
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399354.84142491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.82589954
PAW double counting = 62343.69763694 -60725.01816189
entropy T*S EENTRO = -0.02357597
eigenvalues EBANDS = -2562.89205005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94708759 eV
energy without entropy = -383.92351162 energy(sigma->0) = -383.93922893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.2786073E+01 (-0.1211529E+00)
number of electron 674.0000015 magnetization 47.8769078
augmentation part 200.5715191 magnetization 32.2709980
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.568465 electrons x Angstroem
Tr[quadrupol] -14394.085477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009454 eV
added-field ion interaction 15.382985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.15093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
1.7333 1.7333 0.9254 0.6982 0.6982 0.6004 0.3415 0.3415 0.1332 0.2438
0.2082 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02571236
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399400.91766883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23063949
PAW double counting = 62189.10813114 -60567.68329617
entropy T*S EENTRO = -0.00703755
eigenvalues EBANDS = -2517.31085674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.73316040 eV
energy without entropy = -386.72612286 energy(sigma->0) = -386.73081455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.3493859E+01 (-0.9427775E-01)
number of electron 674.0000015 magnetization 44.7827019
augmentation part 200.3550055 magnetization 29.9589262
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.569989 electrons x Angstroem
Tr[quadrupol] -14395.158947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009505 eV
added-field ion interaction 15.424230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88927E+00 rms(broyden)= 0.88925E+00
rms(prec ) = 0.10768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.9575 1.9575 0.9946 0.6868 0.6868 0.6914 0.3480 0.3480 0.3340 0.1332
0.2327 0.2102 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06690668
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399433.48318410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.57037286
PAW double counting = 62184.94828872 -60562.84642662
entropy T*S EENTRO = -0.01176773
eigenvalues EBANDS = -2486.29242489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.22701917 eV
energy without entropy = -390.21525145 energy(sigma->0) = -390.22309660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.4334514E+01 (-0.1013717E+00)
number of electron 674.0000015 magnetization 41.9569277
augmentation part 200.3457972 magnetization 28.0273005
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.627832 electrons x Angstroem
Tr[quadrupol] -14395.374570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011532 eV
added-field ion interaction 16.989511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68153E+00 rms(broyden)= 0.68151E+00
rms(prec ) = 0.78426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.0830 2.0830 0.7223 0.7223 0.8831 0.8831 0.5448 0.3474 0.3474 0.3281
0.1332 0.2340 0.2106 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.63016055
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399436.73132862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.37413357
PAW double counting = 62233.44127774 -60611.95525826
entropy T*S EENTRO = -0.01256120
eigenvalues EBANDS = -2485.12917336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56153367 eV
energy without entropy = -394.54897247 energy(sigma->0) = -394.55734661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.2957219E+01 (-0.7754721E-01)
number of electron 674.0000015 magnetization 38.3390925
augmentation part 200.4200115 magnetization 25.4589445
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.672565 electrons x Angstroem
Tr[quadrupol] -14395.821883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013234 eV
added-field ion interaction 32.246843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66003E+00 rms(broyden)= 0.66003E+00
rms(prec ) = 0.74144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.1917 2.1917 1.0368 1.0368 0.7486 0.7486 0.4807 0.4767 0.3448 0.3448
0.1332 0.2989 0.2288 0.2098 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.88579022
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399425.83000783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.32102558
PAW double counting = 62235.06978661 -60614.08415127
entropy T*S EENTRO = -0.01732753
eigenvalues EBANDS = -2511.68508480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.51875311 eV
energy without entropy = -397.50142559 energy(sigma->0) = -397.51297727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.3095653E+01 (-0.1175553E+00)
number of electron 674.0000015 magnetization 35.3803317
augmentation part 200.4521861 magnetization 23.9228099
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.666513 electrons x Angstroem
Tr[quadrupol] -14396.061201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012996 eV
added-field ion interaction 33.945276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64959E+00 rms(broyden)= 0.64958E+00
rms(prec ) = 0.72525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.6717 2.0644 1.1906 1.1906 0.7293 0.7293 0.5759 0.5759 0.3451 0.3451
0.1332 0.3339 0.1866 0.2102 0.2350 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.58446044
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399421.32746421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.27202855
PAW double counting = 62197.08822704 -60576.22099619
entropy T*S EENTRO = -0.01677343
eigenvalues EBANDS = -2518.81510454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.61440645 eV
energy without entropy = -400.59763302 energy(sigma->0) = -400.60881530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.2456873E+01 (-0.7825268E-01)
number of electron 674.0000015 magnetization 30.1434963
augmentation part 200.3752294 magnetization 19.7327658
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.627194 electrons x Angstroem
Tr[quadrupol] -14396.421551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011508 eV
added-field ion interaction 30.071461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60603E+00 rms(broyden)= 0.60602E+00
rms(prec ) = 0.68451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
3.9567 2.1698 1.3948 1.3948 0.7113 0.7113 0.6923 0.6923 0.3460 0.3460
0.4008 0.1332 0.2940 0.2350 0.2095 0.1860 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.71213389
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399428.39496271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.54536359
PAW double counting = 62150.18741902 -60529.10077496
entropy T*S EENTRO = -0.01351650
eigenvalues EBANDS = -2508.82815797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07127975 eV
energy without entropy = -403.05776324 energy(sigma->0) = -403.06677424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12628
total energy-change (2. order) :-0.4203110E+01 (-0.1828242E+00)
number of electron 674.0000015 magnetization 26.3673722
augmentation part 200.1574652 magnetization 18.0327041
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.461903 electrons x Angstroem
Tr[quadrupol] -14397.525580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006242 eV
added-field ion interaction 18.011981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70823E+00 rms(broyden)= 0.70822E+00
rms(prec ) = 0.85902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
5.0096 2.3071 1.4534 1.4534 0.7161 0.7161 0.7166 0.7166 0.4992 0.3458
0.3458 0.1332 0.3180 0.3180 0.2293 0.2103 0.1867 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.65792027
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399456.35545877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.50670196
PAW double counting = 62033.61488075 -60411.75265195
entropy T*S EENTRO = -0.02516427
eigenvalues EBANDS = -2470.74183391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27439003 eV
energy without entropy = -407.24922575 energy(sigma->0) = -407.26600194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.1985724E+01 (-0.8143882E-01)
number of electron 674.0000015 magnetization 24.2023942
augmentation part 200.0342683 magnetization 17.7382302
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.295147 electrons x Angstroem
Tr[quadrupol] -14399.180197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002549 eV
added-field ion interaction 10.628693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74821E+00 rms(broyden)= 0.74820E+00
rms(prec ) = 0.90991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
5.1231 2.3372 1.4643 1.4643 0.7172 0.7172 0.7201 0.7201 0.4979 0.3458
0.3458 0.3177 0.3177 0.1332 0.2284 0.2104 0.1870 0.1906 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27832574
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399485.27825939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02677955
PAW double counting = 61941.25519825 -60318.97757983
entropy T*S EENTRO = -0.02322984
eigenvalues EBANDS = -2435.36256432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26011395 eV
energy without entropy = -409.23688411 energy(sigma->0) = -409.25237067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.7405656E+00 (-0.2309024E-01)
number of electron 674.0000015 magnetization 23.8505451
augmentation part 199.9880365 magnetization 18.3633003
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.210818 electrons x Angstroem
Tr[quadrupol] -14400.868423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction 16.397918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69076E+00 rms(broyden)= 0.69076E+00
rms(prec ) = 0.83028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
5.1061 2.3329 1.4618 1.4618 0.7177 0.7177 0.7204 0.7204 0.5060 0.3458
0.3458 0.3201 0.3201 0.1332 0.2280 0.2106 0.1873 0.1909 0.1465 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.04879898
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399503.20002634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39998130
PAW double counting = 61886.14729391 -60263.65201696
entropy T*S EENTRO = -0.02017785
eigenvalues EBANDS = -2423.54574848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00067954 eV
energy without entropy = -409.98050170 energy(sigma->0) = -409.99395360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.1760088E+00 (-0.2264492E-02)
number of electron 674.0000015 magnetization 23.7282945
augmentation part 199.9814620 magnetization 18.4119559
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.219056 electrons x Angstroem
Tr[quadrupol] -14401.322624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction 21.613750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67086E+00 rms(broyden)= 0.67086E+00
rms(prec ) = 0.79892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
5.1130 2.3352 1.4625 1.4625 0.7171 0.7171 0.7206 0.7206 0.5050 0.3458
0.3458 0.3203 0.3203 0.1907 0.1907 0.1332 0.2281 0.2107 0.1874 0.1918
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.26452719
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399506.16695825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22311084
PAW double counting = 61879.34468504 -60256.83074234
entropy T*S EENTRO = -0.02022743
eigenvalues EBANDS = -2425.81229928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17668835 eV
energy without entropy = -410.15646092 energy(sigma->0) = -410.16994587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.1059875E+00 (-0.4957482E-03)
number of electron 674.0000015 magnetization 24.1452006
augmentation part 199.9787473 magnetization 18.8914952
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.229892 electrons x Angstroem
Tr[quadrupol] -14401.406992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001546 eV
added-field ion interaction 24.740701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66344E+00 rms(broyden)= 0.66344E+00
rms(prec ) = 0.78627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
5.1050 2.3191 1.4629 1.4629 0.8690 0.7201 0.7201 0.7144 0.7144 0.4738
0.3840 0.3840 0.3460 0.3460 0.3071 0.3071 0.1332 0.2293 0.2103 0.1868
0.1916 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.39133626
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399506.92524651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11137676
PAW double counting = 61876.87353162 -60254.35503898
entropy T*S EENTRO = -0.02031246
eigenvalues EBANDS = -2428.17953849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28267589 eV
energy without entropy = -410.26236343 energy(sigma->0) = -410.27590507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) : 0.1032332E+00 (-0.4182320E-03)
number of electron 674.0000015 magnetization 26.5537609
augmentation part 199.9759316 magnetization 21.0784130
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.271195 electrons x Angstroem
Tr[quadrupol] -14401.580978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002152 eV
added-field ion interaction 30.803936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60427E+00 rms(broyden)= 0.60427E+00
rms(prec ) = 0.69178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
4.9127 3.0348 2.2694 1.4463 1.4463 0.7332 0.7332 0.7373 0.7373 0.6203
0.6203 0.3459 0.3459 0.4222 0.3299 0.3043 0.1332 0.2294 0.2294 0.2104
0.1863 0.1897 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.45396537
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399507.03103602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.15854445
PAW double counting = 61886.67634622 -60264.16842016
entropy T*S EENTRO = -0.02387537
eigenvalues EBANDS = -2434.06618311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17944272 eV
energy without entropy = -410.15556735 energy(sigma->0) = -410.17148426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14816
total energy-change (2. order) : 0.3891843E+00 (-0.1001290E-01)
number of electron 674.0000015 magnetization 29.0561811
augmentation part 199.9784028 magnetization 22.1741362
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.334457 electrons x Angstroem
Tr[quadrupol] -14400.669703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003273 eV
added-field ion interaction 24.019101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48625E+00 rms(broyden)= 0.48625E+00
rms(prec ) = 0.52194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
5.6875 5.2729 2.2895 1.4511 1.4511 0.7337 0.7337 0.7675 0.7675 0.6635
0.6635 0.5502 0.3459 0.3459 0.4023 0.4023 0.1332 0.2948 0.2507 0.2301
0.2103 0.1864 0.1900 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.66800918
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399502.54184698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51571032
PAW double counting = 61927.22796002 -60304.70510932
entropy T*S EENTRO = -0.02753135
eigenvalues EBANDS = -2431.74866620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79025843 eV
energy without entropy = -409.76272708 energy(sigma->0) = -409.78108131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15610
total energy-change (2. order) :-0.4363778E+00 (-0.1105790E-01)
number of electron 674.0000015 magnetization 31.4695487
augmentation part 199.9939174 magnetization 23.1584678
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.372833 electrons x Angstroem
Tr[quadrupol] -14399.721809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004067 eV
added-field ion interaction 18.988265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50184E+00 rms(broyden)= 0.50184E+00
rms(prec ) = 0.53285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
6.8708 6.0246 2.3210 1.4574 1.4574 0.7289 0.7289 0.7381 0.7381 0.7729
0.7729 0.5418 0.5044 0.3459 0.3459 0.3950 0.1332 0.2950 0.2663 0.2103
0.2326 0.2277 0.1864 0.1899 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63637952
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399497.05854272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34175353
PAW double counting = 61942.23914446 -60319.67531262
entropy T*S EENTRO = -0.01575093
eigenvalues EBANDS = -2432.51552333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22663620 eV
energy without entropy = -410.21088527 energy(sigma->0) = -410.22138589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15551
total energy-change (2. order) :-0.1884074E+00 (-0.1083147E-01)
number of electron 674.0000015 magnetization 35.4815232
augmentation part 199.9997715 magnetization 26.1759420
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.392990 electrons x Angstroem
Tr[quadrupol] -14399.011519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004518 eV
added-field ion interaction 16.497222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53320E+00 rms(broyden)= 0.53320E+00
rms(prec ) = 0.55554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
8.2907 5.9270 2.3474 1.4573 1.4573 0.8130 0.8130 0.7274 0.7274 0.7554
0.7554 0.5327 0.5327 0.3459 0.3459 0.3977 0.1332 0.2907 0.2821 0.2333
0.2300 0.2103 0.1864 0.1899 0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.14488424
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399490.31985950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44905637
PAW double counting = 61952.12031195 -60329.61221419
entropy T*S EENTRO = -0.01043526
eigenvalues EBANDS = -2437.00800308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41504358 eV
energy without entropy = -410.40460832 energy(sigma->0) = -410.41156516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15165
total energy-change (2. order) : 0.7986250E+00 (-0.9035081E-02)
number of electron 674.0000015 magnetization 26.3912367
augmentation part 200.0049685 magnetization 16.1759102
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.495870 electrons x Angstroem
Tr[quadrupol] -14397.589564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007194 eV
added-field ion interaction 17.857020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66077E+00 rms(broyden)= 0.66076E+00
rms(prec ) = 0.66861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
7.3390 3.4566 2.2676 1.4805 1.4805 1.1829 0.7262 0.7262 0.7901 0.7901
0.7177 0.7177 0.6620 0.5388 0.3459 0.3459 0.3843 0.1332 0.3187 0.2952
0.2475 0.2301 0.2102 0.1864 0.1897 0.1962 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.50200732
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399472.11711677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53479790
PAW double counting = 61989.49006974 -60367.06900980
entropy T*S EENTRO = -0.00429744
eigenvalues EBANDS = -2456.77408544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61641860 eV
energy without entropy = -409.61212116 energy(sigma->0) = -409.61498612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17003
total energy-change (2. order) :-0.2229904E+01 (-0.5377590E-01)
number of electron 674.0000015 magnetization 20.0846094
augmentation part 199.9702429 magnetization 12.5140494
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.212885 electrons x Angstroem
Tr[quadrupol] -14401.209269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001326 eV
added-field ion interaction 5.760803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45342E+00 rms(broyden)= 0.45341E+00
rms(prec ) = 0.46131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
9.4399 2.3679 2.3679 2.1837 1.5469 1.5469 0.9653 0.9653 0.7281 0.7281
0.7091 0.7091 0.6405 0.6405 0.3458 0.3458 0.4329 0.3825 0.1332 0.3055
0.2911 0.2470 0.2300 0.2102 0.1864 0.1904 0.1886 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41165844
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399524.37962313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93070915
PAW double counting = 61891.99770416 -60269.47934585
entropy T*S EENTRO = -0.02033680
eigenvalues EBANDS = -2392.12830482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84632295 eV
energy without entropy = -411.82598616 energy(sigma->0) = -411.83954402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17059
total energy-change (2. order) :-0.1702478E+01 (-0.4872180E-01)
number of electron 674.0000015 magnetization 12.5797819
augmentation part 199.9186597 magnetization 7.9533392
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.021870 electrons x Angstroem
Tr[quadrupol] -14404.757477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.505344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57996E+00 rms(broyden)= 0.57994E+00
rms(prec ) = 0.60915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
11.9840 2.5214 2.5214 2.1613 1.6452 1.6452 1.1149 1.1149 0.7285 0.7285
0.6661 0.6661 0.6311 0.6311 0.4998 0.3458 0.3458 0.3644 0.3566 0.1332
0.2937 0.2748 0.2463 0.2300 0.2103 0.1626 0.1903 0.1864 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14682330
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399569.85546605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21121185
PAW double counting = 61835.62829756 -60213.36281713
entropy T*S EENTRO = -0.02608964
eigenvalues EBANDS = -2339.11197711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54880132 eV
energy without entropy = -413.52271167 energy(sigma->0) = -413.54010477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16823
total energy-change (2. order) :-0.1465438E+01 (-0.3769899E-01)
number of electron 674.0000015 magnetization 7.5980782
augmentation part 199.8954691 magnetization 5.5189105
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.357783 electrons x Angstroem
Tr[quadrupol] -14408.178887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003745 eV
added-field ion interaction -16.086802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52894E+00 rms(broyden)= 0.52893E+00
rms(prec ) = 0.56603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
14.0943 2.5125 2.5125 2.1678 1.6925 1.6925 1.1413 1.1413 0.7286 0.7286
0.6692 0.6692 0.6128 0.6128 0.5122 0.3459 0.3459 0.3920 0.3920 0.1332
0.2975 0.2975 0.2300 0.2408 0.2408 0.2102 0.1625 0.1902 0.1864 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.56163416
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399613.36499625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65711869
PAW double counting = 61758.80498310 -60136.54809229
entropy T*S EENTRO = 0.00688553
eigenvalues EBANDS = -2280.95298826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01423942 eV
energy without entropy = -415.02112496 energy(sigma->0) = -415.01653460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15627
total energy-change (2. order) :-0.7510895E+00 (-0.1194286E-01)
number of electron 674.0000015 magnetization 5.1129722
augmentation part 199.8982357 magnetization 3.8384479
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.526673 electrons x Angstroem
Tr[quadrupol] -14410.500108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008115 eV
added-field ion interaction -17.394868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39241E+00 rms(broyden)= 0.39240E+00
rms(prec ) = 0.45714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
15.1698 2.4491 2.4491 2.1476 1.7282 1.7282 1.1512 1.1512 0.7291 0.7291
0.6452 0.6452 0.6029 0.6029 0.5271 0.3459 0.3459 0.4197 0.4197 0.3111
0.3111 0.1332 0.2746 0.2484 0.2300 0.2102 0.1626 0.1900 0.1866 0.1876
0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.24919747
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399637.22548157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87743143
PAW double counting = 61714.51206333 -60092.22967060
entropy T*S EENTRO = 0.01287990
eigenvalues EBANDS = -2255.78296476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76532890 eV
energy without entropy = -415.77820880 energy(sigma->0) = -415.76962220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13662
total energy-change (2. order) :-0.9474770E-01 (-0.3061860E-02)
number of electron 674.0000015 magnetization 5.1070095
augmentation part 199.9199602 magnetization 4.2368608
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.590640 electrons x Angstroem
Tr[quadrupol] -14411.421526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010206 eV
added-field ion interaction -15.983068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35085E+00 rms(broyden)= 0.35084E+00
rms(prec ) = 0.43046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
15.4200 2.4429 2.4429 2.1007 1.7605 1.7605 1.1671 1.1671 0.7305 0.7305
0.6123 0.6123 0.6116 0.6116 0.5290 0.5290 0.5573 0.3458 0.3458 0.3585
0.3585 0.1332 0.2912 0.2798 0.2473 0.2301 0.2103 0.1905 0.1864 0.1877
0.1625 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65890694
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399643.13782115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73846397
PAW double counting = 61704.84032022 -60082.65214093
entropy T*S EENTRO = 0.00906233
eigenvalues EBANDS = -2251.13808387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86007660 eV
energy without entropy = -415.86913893 energy(sigma->0) = -415.86309737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.4045171E-01 (-0.6715113E-03)
number of electron 674.0000015 magnetization 4.5986457
augmentation part 199.9375111 magnetization 3.7524493
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.580761 electrons x Angstroem
Tr[quadrupol] -14411.158237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009867 eV
added-field ion interaction -13.982953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30829E+00 rms(broyden)= 0.30829E+00
rms(prec ) = 0.37146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
17.4408 2.3928 2.3928 2.0481 2.0481 1.6582 1.3485 1.3485 0.7239 0.7239
0.7935 0.7935 0.7292 0.7292 0.6411 0.6411 0.5686 0.3459 0.3459 0.3873
0.3873 0.1332 0.3123 0.2963 0.2559 0.2492 0.2300 0.2103 0.1903 0.1864
0.1874 0.1625 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65936088
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399634.19145873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63828706
PAW double counting = 61721.77696581 -60099.74598157
entropy T*S EENTRO = 0.00840973
eigenvalues EBANDS = -2261.86732740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90052831 eV
energy without entropy = -415.90893804 energy(sigma->0) = -415.90333155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13808
total energy-change (2. order) :-0.4927455E+00 (-0.3829181E-02)
number of electron 674.0000015 magnetization 3.3041618
augmentation part 200.0103322 magnetization 2.5602459
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.556694 electrons x Angstroem
Tr[quadrupol] -14410.265838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009067 eV
added-field ion interaction -13.403494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21827E+00 rms(broyden)= 0.21827E+00
rms(prec ) = 0.24416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
19.4883 2.2540 2.2540 2.3125 2.3125 1.5594 1.5594 1.3770 0.8912 0.8912
0.7251 0.7251 0.6830 0.6830 0.6459 0.6459 0.5815 0.4972 0.3459 0.3459
0.3832 0.3507 0.1332 0.3021 0.2885 0.2465 0.2465 0.2301 0.2103 0.1903
0.1864 0.1875 0.1625 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.23962035
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399603.59303090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93150800
PAW double counting = 61779.37568316 -60157.96896931
entropy T*S EENTRO = 0.00616695
eigenvalues EBANDS = -2292.20546798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39327384 eV
energy without entropy = -416.39944079 energy(sigma->0) = -416.39532949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12863
total energy-change (2. order) :-0.3253161E+00 (-0.2153477E-02)
number of electron 674.0000015 magnetization 2.4501641
augmentation part 200.0508624 magnetization 1.9755260
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.527228 electrons x Angstroem
Tr[quadrupol] -14410.108092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008132 eV
added-field ion interaction -12.694035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21616E+00 rms(broyden)= 0.21615E+00
rms(prec ) = 0.26607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
20.6087 2.4356 2.4356 2.1663 2.1663 1.6569 1.6569 1.3637 0.9041 0.9041
0.7261 0.7261 0.6888 0.6888 0.6843 0.6843 0.5699 0.5556 0.3459 0.3459
0.3774 0.3774 0.1332 0.3095 0.2947 0.2588 0.2486 0.2103 0.2302 0.2267
0.1903 0.1864 0.1876 0.1625 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.95001356
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399588.89567029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48069884
PAW double counting = 61799.95252339 -60178.82130417
entropy T*S EENTRO = 0.00524725
eigenvalues EBANDS = -2307.21131445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71858997 eV
energy without entropy = -416.72383723 energy(sigma->0) = -416.72033906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.8118134E-01 (-0.1025592E-02)
number of electron 674.0000015 magnetization 1.6805701
augmentation part 200.0686055 magnetization 1.3823894
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.496580 electrons x Angstroem
Tr[quadrupol] -14409.853916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007214 eV
added-field ion interaction -11.956138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22235E+00 rms(broyden)= 0.22235E+00
rms(prec ) = 0.29100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
21.4966 2.5681 2.5681 2.1139 2.1139 1.6836 1.6836 1.4207 0.9482 0.9482
0.7274 0.7274 0.7283 0.7283 0.6649 0.6649 0.5647 0.5647 0.3459 0.3459
0.4335 0.3841 0.3393 0.1332 0.2999 0.2868 0.2470 0.2470 0.2301 0.2103
0.1903 0.1864 0.1875 0.1625 0.1787 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.68882869
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399577.25465638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32589487
PAW double counting = 61807.76761278 -60186.72943083
entropy T*S EENTRO = 0.00379328
eigenvalues EBANDS = -2319.42302961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79977131 eV
energy without entropy = -416.80356459 energy(sigma->0) = -416.80103574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.1086667E-01 (-0.7944764E-03)
number of electron 674.0000015 magnetization 1.1506750
augmentation part 200.0840120 magnetization 1.0121281
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.466433 electrons x Angstroem
Tr[quadrupol] -14409.398817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006365 eV
added-field ion interaction -11.230274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20730E+00 rms(broyden)= 0.20730E+00
rms(prec ) = 0.27753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
22.1127 2.6903 2.6903 2.1012 2.1012 1.6577 1.6577 1.5319 0.9821 0.9821
0.7282 0.7282 0.7505 0.7505 0.6477 0.6477 0.5518 0.5518 0.5449 0.3459
0.3459 0.3813 0.3813 0.1332 0.3236 0.3025 0.2848 0.2462 0.2462 0.2301
0.2103 0.1903 0.1864 0.1876 0.1625 0.1668 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41554260
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399562.44938441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23436334
PAW double counting = 61811.81204074 -60190.82338225
entropy T*S EENTRO = 0.00314438
eigenvalues EBANDS = -2334.82417828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81063798 eV
energy without entropy = -416.81378236 energy(sigma->0) = -416.81168611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.4136740E-01 (-0.7575439E-03)
number of electron 674.0000015 magnetization 0.8871422
augmentation part 200.1015662 magnetization 0.8598535
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.436856 electrons x Angstroem
Tr[quadrupol] -14408.586312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005583 eV
added-field ion interaction -10.518152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14803E+00 rms(broyden)= 0.14803E+00
rms(prec ) = 0.18963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
22.4756 2.7713 2.7713 2.1044 2.1044 1.6541 1.6541 1.6160 1.0136 1.0136
0.7275 0.7275 0.7875 0.7875 0.6486 0.6486 0.6296 0.6296 0.5647 0.4668
0.3459 0.3459 0.3873 0.3557 0.1332 0.3060 0.2930 0.2716 0.2301 0.2452
0.2452 0.2103 0.1903 0.1864 0.1876 0.1625 0.1685 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12844538
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399541.11392140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08986381
PAW double counting = 61813.03990906 -60192.06448009
entropy T*S EENTRO = 0.00237143
eigenvalues EBANDS = -2356.75540945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85200538 eV
energy without entropy = -416.85437681 energy(sigma->0) = -416.85279586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.1961879E+00 (-0.6146916E-03)
number of electron 674.0000015 magnetization 0.8348241
augmentation part 200.1186178 magnetization 0.8683637
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.393923 electrons x Angstroem
Tr[quadrupol] -14407.272436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004540 eV
added-field ion interaction -17.711717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10828E+00 rms(broyden)= 0.10828E+00
rms(prec ) = 0.13178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
22.6819 2.8070 2.8070 2.1088 2.1088 1.7103 1.6444 1.6444 1.1170 1.1170
0.7263 0.7263 0.8335 0.8335 0.6606 0.6606 0.6732 0.6732 0.5409 0.5409
0.3459 0.3459 0.3916 0.3916 0.3412 0.1332 0.3088 0.2908 0.2682 0.2301
0.2446 0.2446 0.2103 0.1903 0.1864 0.1876 0.1625 0.1683 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93592403
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399517.50813423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81526039
PAW double counting = 61815.15487297 -60194.16591862
entropy T*S EENTRO = 0.00206024
eigenvalues EBANDS = -2373.10347394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04819326 eV
energy without entropy = -417.05025350 energy(sigma->0) = -417.04888001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.1566764E+00 (-0.4155768E-03)
number of electron 674.0000015 magnetization 0.7605151
augmentation part 200.1315994 magnetization 0.7997634
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.326150 electrons x Angstroem
Tr[quadrupol] -14406.300312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003112 eV
added-field ion interaction -15.637615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10855E+00 rms(broyden)= 0.10855E+00
rms(prec ) = 0.13867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
23.0299 3.0208 3.0208 2.1173 2.1173 2.1771 1.6043 1.6043 1.0589 1.0589
1.0364 1.0364 0.7270 0.7270 0.6604 0.6604 0.6850 0.6850 0.6028 0.6028
0.4901 0.3459 0.3459 0.3899 0.3665 0.1332 0.3264 0.2994 0.2878 0.2561
0.2301 0.2446 0.2446 0.2103 0.1903 0.1864 0.1876 0.1625 0.1683 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.01145373
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399494.79664273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60547421
PAW double counting = 61818.67913634 -60197.66227747
entropy T*S EENTRO = 0.00223618
eigenvalues EBANDS = -2397.86546583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20486968 eV
energy without entropy = -417.20710586 energy(sigma->0) = -417.20561507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12226
total energy-change (2. order) :-0.4439386E-01 (-0.9101784E-03)
number of electron 674.0000015 magnetization 0.6412209
augmentation part 200.1557320 magnetization 0.6590697
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.213228 electrons x Angstroem
Tr[quadrupol] -14404.765062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction -9.587258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10557E+00 rms(broyden)= 0.10557E+00
rms(prec ) = 0.14151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
23.1111 3.1842 3.1842 2.1187 2.1187 2.2396 1.6656 1.6656 1.1880 1.0660
1.0660 0.9381 0.7273 0.7273 0.6599 0.6599 0.6829 0.6829 0.6208 0.6208
0.5113 0.3459 0.3459 0.4324 0.3836 0.3507 0.1332 0.3164 0.2969 0.2836
0.2103 0.2301 0.2518 0.2469 0.2425 0.1903 0.1864 0.1876 0.1625 0.1683
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06359293
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399456.97199228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47233367
PAW double counting = 61827.14532672 -60206.13655315
entropy T*S EENTRO = 0.00198666
eigenvalues EBANDS = -2441.64517397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24926354 eV
energy without entropy = -417.25125020 energy(sigma->0) = -417.24992576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.1212465E-01 (-0.4849610E-03)
number of electron 674.0000015 magnetization 0.5376702
augmentation part 200.1704940 magnetization 0.5508350
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.151525 electrons x Angstroem
Tr[quadrupol] -14403.702721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction -6.812918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77903E-01 rms(broyden)= 0.77901E-01
rms(prec ) = 0.10368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
23.0207 3.3701 3.3701 2.1190 2.1190 2.0272 1.7163 1.7163 1.4385 1.2282
1.2282 0.9424 0.7272 0.7272 0.6607 0.6607 0.7117 0.7117 0.7016 0.7016
0.5647 0.5155 0.3459 0.3459 0.3835 0.3640 0.3449 0.1332 0.3036 0.2912
0.2747 0.2103 0.2301 0.2465 0.2465 0.2434 0.1903 0.1864 0.1876 0.1625
0.1683 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83859144
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399432.52192948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39871804
PAW double counting = 61832.98763501 -60212.01668914
entropy T*S EENTRO = 0.00191645
eigenvalues EBANDS = -2468.77084640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26138818 eV
energy without entropy = -417.26330464 energy(sigma->0) = -417.26202700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12538
total energy-change (2. order) :-0.1481791E+00 (-0.1004715E-02)
number of electron 674.0000015 magnetization 0.3779672
augmentation part 200.1874046 magnetization 0.3625671
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.058446 electrons x Angstroem
Tr[quadrupol] -14402.045750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -2.279112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49512E-01 rms(broyden)= 0.49509E-01
rms(prec ) = 0.62411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
23.0516 4.8997 2.5028 2.4367 2.4367 2.1213 2.1213 1.4453 1.4453 1.1632
1.0844 1.0844 0.7271 0.7271 0.7571 0.7571 0.6578 0.6578 0.7016 0.7016
0.5676 0.5676 0.3459 0.3459 0.4429 0.3964 0.3725 0.1332 0.3270 0.3004
0.2901 0.2707 0.2103 0.2301 0.2462 0.2462 0.2410 0.1903 0.1864 0.1876
0.1625 0.1683 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37296931
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399395.29642149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17287225
PAW double counting = 61845.54301545 -60224.66024334
entropy T*S EENTRO = 0.00156856
eigenvalues EBANDS = -2510.36454389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40956725 eV
energy without entropy = -417.41113580 energy(sigma->0) = -417.41009010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) :-0.1034339E+00 (-0.7164657E-03)
number of electron 674.0000015 magnetization -0.0616900
augmentation part 200.1989037 magnetization -0.0859548
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.020995 electrons x Angstroem
Tr[quadrupol] -14400.570578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.756061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40025E-01 rms(broyden)= 0.40022E-01
rms(prec ) = 0.50373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
23.3829 6.3762 2.7286 2.7286 2.1224 2.1224 2.3451 1.5178 1.5178 1.3592
1.0380 1.0380 0.7272 0.7272 0.8673 0.6583 0.6583 0.6863 0.6863 0.6694
0.6480 0.6480 0.5044 0.3459 0.3459 0.3991 0.3800 0.3480 0.1332 0.3167
0.3005 0.2902 0.2646 0.2103 0.2301 0.2453 0.2453 0.2416 0.1903 0.1864
0.1876 0.1625 0.1683 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40822870
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.58021970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01327204
PAW double counting = 61854.65076759 -60233.83317943
entropy T*S EENTRO = 0.00135247
eigenvalues EBANDS = -2544.99443866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51300110 eV
energy without entropy = -417.51435357 energy(sigma->0) = -417.51345192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.7767585E-01 (-0.3967293E-03)
number of electron 674.0000015 magnetization -0.5126350
augmentation part 200.2045787 magnetization -0.4616065
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.042946 electrons x Angstroem
Tr[quadrupol] -14399.805696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.418420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36811E-01 rms(broyden)= 0.36810E-01
rms(prec ) = 0.39329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
23.7195 4.4523 3.0889 2.0145 2.0145 2.2211 1.5274 1.5274 1.0549 1.0549
0.9795 0.6889 0.6889 0.7082 0.7082 0.6276 0.6276 0.4764 0.4764 0.5147
0.5147 0.3850 0.3850 0.3443 0.3443 0.1381 0.3069 0.2973 0.1624 0.1653
0.1666 0.1904 0.1879 0.1879 0.2795 0.2671 0.2248 0.2456 0.2456 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07054711
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399347.28716942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90296454
PAW double counting = 61852.47357401 -60231.67775441
entropy T*S EENTRO = 0.00145070
eigenvalues EBANDS = -2561.89550537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59067695 eV
energy without entropy = -417.59212764 energy(sigma->0) = -417.59116051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) : 0.1748813E-01 (-0.5445099E-03)
number of electron 674.0000015 magnetization -0.1973479
augmentation part 200.1953483 magnetization -0.0374927
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.033911 electrons x Angstroem
Tr[quadrupol] -14400.750176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.221174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50151E-01 rms(broyden)= 0.50150E-01
rms(prec ) = 0.52499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
23.4642 4.9048 3.1886 1.9923 1.9923 2.2467 1.5434 1.5434 1.0820 1.0820
0.9649 0.6964 0.6964 0.7195 0.7195 0.6363 0.6363 0.5581 0.5581 0.4976
0.4976 0.3890 0.3890 0.3509 0.3509 0.1400 0.3148 0.3004 0.2787 0.2787
0.1616 0.1653 0.1666 0.1879 0.1879 0.1904 0.2243 0.2487 0.2451 0.2451
0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43097361
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399368.72466466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95283783
PAW double counting = 61841.87163359 -60221.07723781
entropy T*S EENTRO = 0.00194375
eigenvalues EBANDS = -2537.84989101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57318882 eV
energy without entropy = -417.57513256 energy(sigma->0) = -417.57383673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.1519066E-01 (-0.1204657E-03)
number of electron 674.0000015 magnetization -0.0849169
augmentation part 200.1886787 magnetization 0.0082559
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009406 electrons x Angstroem
Tr[quadrupol] -14400.308742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.703580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31740E-01 rms(broyden)= 0.31740E-01
rms(prec ) = 0.37739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
23.1820 7.4085 3.2142 2.0173 2.0173 2.3504 1.5548 1.5548 1.1090 1.1090
1.0200 1.0200 0.7413 0.7413 0.6171 0.6171 0.7462 0.7462 0.5017 0.5017
0.5106 0.5106 0.4071 0.3663 0.3663 0.3424 0.3183 0.1486 0.3009 0.2844
0.1594 0.1651 0.1665 0.1879 0.1879 0.1904 0.2668 0.2241 0.2441 0.2473
0.2477 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94859795
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.03087556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94834731
PAW double counting = 61846.47521047 -60225.66988589
entropy T*S EENTRO = 0.00173291
eigenvalues EBANDS = -2544.08272256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58837947 eV
energy without entropy = -417.59011238 energy(sigma->0) = -417.58895711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.6655686E-01 (-0.2885752E-03)
number of electron 674.0000015 magnetization -0.1845683
augmentation part 200.1822118 magnetization -0.1208372
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.005574 electrons x Angstroem
Tr[quadrupol] -14399.919018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.317127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19557E-01 rms(broyden)= 0.19557E-01
rms(prec ) = 0.20354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
23.2800 8.4556 3.2239 2.0140 2.0140 2.2433 1.4904 1.4904 1.3683 1.1137
1.1137 0.9601 0.7324 0.7324 0.7622 0.7622 0.6174 0.6174 0.5579 0.5579
0.4606 0.4606 0.4754 0.4092 0.3683 0.3683 0.1618 0.1618 0.3181 0.3121
0.3012 0.1653 0.1665 0.1878 0.1878 0.1905 0.2698 0.2698 0.2232 0.2505
0.2389 0.2425 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33505356
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399356.39153157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89225281
PAW double counting = 61849.22372670 -60228.40877730
entropy T*S EENTRO = 0.00144719
eigenvalues EBANDS = -2551.12832361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65493633 eV
energy without entropy = -417.65638352 energy(sigma->0) = -417.65541873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1752007E-01 (-0.4916040E-04)
number of electron 674.0000015 magnetization -0.2271121
augmentation part 200.1830296 magnetization -0.1469803
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.010366 electrons x Angstroem
Tr[quadrupol] -14399.861324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.497009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19740E-01 rms(broyden)= 0.19740E-01
rms(prec ) = 0.21448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
23.2782 9.1395 3.2493 2.0054 2.0054 1.9527 1.7861 1.4614 1.4614 1.1205
1.1205 0.7204 0.7204 0.8324 0.8324 0.8154 0.8154 0.6072 0.6072 0.4793
0.4793 0.5598 0.5256 0.4107 0.3687 0.3687 0.3331 0.1665 0.1665 0.1651
0.1665 0.1877 0.1877 0.1905 0.3063 0.3063 0.2939 0.2831 0.2234 0.2601
0.2584 0.2462 0.2392 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15516875
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399354.81038976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87306279
PAW double counting = 61847.36794590 -60226.54099184
entropy T*S EENTRO = 0.00142157
eigenvalues EBANDS = -2552.53988970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67245640 eV
energy without entropy = -417.67387797 energy(sigma->0) = -417.67293026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.3156423E-01 (-0.4914222E-04)
number of electron 674.0000015 magnetization -0.1868472
augmentation part 200.1838701 magnetization -0.1019362
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.015462 electrons x Angstroem
Tr[quadrupol] -14399.839242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.649096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17565E-01 rms(broyden)= 0.17565E-01
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
20.2494 7.3637 2.6051 1.9175 1.9175 2.1504 1.4765 1.1526 1.1526 1.1818
0.9153 0.9153 0.8968 0.8968 0.6715 0.6715 0.5622 0.5622 0.5703 0.5703
0.5510 0.1055 0.4019 0.3751 0.3581 0.1676 0.1660 0.1636 0.2045 0.1904
0.1873 0.3155 0.3026 0.2957 0.2869 0.2686 0.2398 0.2430 0.2475 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00307794
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399353.94937057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84014163
PAW double counting = 61845.22473985 -60224.37507299
entropy T*S EENTRO = 0.00147334
eigenvalues EBANDS = -2553.27022572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70402063 eV
energy without entropy = -417.70549397 energy(sigma->0) = -417.70451174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.1548888E-01 (-0.3989595E-04)
number of electron 674.0000015 magnetization -0.1089848
augmentation part 200.1836910 magnetization -0.0379360
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026335 electrons x Angstroem
Tr[quadrupol] -14399.905441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.105530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17330E-01 rms(broyden)= 0.17330E-01
rms(prec ) = 0.19853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
19.8677 9.2699 2.6298 1.9350 1.9350 2.1124 1.9789 1.2060 1.2060 1.1336
0.9349 0.9349 0.8536 0.8536 0.6608 0.6608 0.5740 0.5740 0.5967 0.5967
0.5856 0.1057 0.4031 0.3763 0.3582 0.3382 0.3054 0.3054 0.2946 0.1641
0.1660 0.1675 0.2028 0.1872 0.1905 0.2713 0.2554 0.2479 0.2436 0.2436
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54663024
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399355.80929035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82742264
PAW double counting = 61842.16401279 -60221.29310709
entropy T*S EENTRO = 0.00161914
eigenvalues EBANDS = -2550.97801277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71950950 eV
energy without entropy = -417.72112865 energy(sigma->0) = -417.72004922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11889
total energy-change (2. order) :-0.4816126E-01 (-0.7521976E-04)
number of electron 674.0000015 magnetization -0.0393009
augmentation part 200.1814264 magnetization 0.0052442
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.024463 electrons x Angstroem
Tr[quadrupol] -14399.766332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.756839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92658E-02 rms(broyden)= 0.92649E-02
rms(prec ) = 0.98806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
19.7016 10.0164 2.6253 1.9358 1.9358 2.2079 2.2079 1.3100 1.3100 1.1036
0.9073 0.9073 0.7947 0.7947 0.8012 0.6334 0.6334 0.6310 0.6310 0.5769
0.5769 0.4485 0.1009 0.3994 0.3668 0.3668 0.3227 0.3124 0.1625 0.1679
0.1659 0.2945 0.2867 0.1987 0.1906 0.1872 0.2709 0.2553 0.2479 0.2428
0.2428 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89532496
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399354.90407848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78556816
PAW double counting = 61843.14097868 -60222.26802558
entropy T*S EENTRO = 0.00146654
eigenvalues EBANDS = -2551.24012093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76767077 eV
energy without entropy = -417.76913731 energy(sigma->0) = -417.76815962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.2888880E-01 (-0.3447631E-04)
number of electron 674.0000015 magnetization -0.0450726
augmentation part 200.1805851 magnetization -0.0208091
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.034735 electrons x Angstroem
Tr[quadrupol] -14399.719298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.805401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10510E-01 rms(broyden)= 0.10509E-01
rms(prec ) = 0.14942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
20.0223 10.5278 1.9294 1.9294 2.6308 2.2665 2.2665 1.4377 1.4377 0.9296
0.9296 1.0723 0.8219 0.8219 0.8547 0.6540 0.6540 0.7442 0.5724 0.5724
0.5729 0.5729 0.1031 0.4020 0.4020 0.3611 0.3517 0.1605 0.1680 0.1659
0.1877 0.1902 0.1953 0.3139 0.3139 0.2950 0.2731 0.2705 0.2305 0.2553
0.2487 0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84674426
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399355.37763213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75984987
PAW double counting = 61842.08823308 -60221.21315016
entropy T*S EENTRO = 0.00152111
eigenvalues EBANDS = -2549.72334150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79655957 eV
energy without entropy = -417.79808068 energy(sigma->0) = -417.79706661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.2174745E-01 (-0.1908943E-04)
number of electron 674.0000015 magnetization -0.0600447
augmentation part 200.1808781 magnetization -0.0405432
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.046484 electrons x Angstroem
Tr[quadrupol] -14399.770201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -3.476912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12920E-01 rms(broyden)= 0.12920E-01
rms(prec ) = 0.19003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
20.3065 11.0594 1.8919 1.8919 2.6407 2.3888 2.3888 1.5545 1.5545 0.9580
0.9580 1.0654 0.9216 0.9216 0.8224 0.8224 0.6635 0.6635 0.5853 0.5853
0.5720 0.5720 0.5095 0.1043 0.4027 0.3750 0.3587 0.3488 0.1595 0.1659
0.1681 0.1936 0.1906 0.1877 0.3145 0.3145 0.2946 0.2730 0.2709 0.2556
0.2342 0.2469 0.2408 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17520615
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399356.80386297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74002622
PAW double counting = 61840.66550354 -60219.78946659
entropy T*S EENTRO = 0.00144448
eigenvalues EBANDS = -2547.62837375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81830702 eV
energy without entropy = -417.81975150 energy(sigma->0) = -417.81878851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9852
total energy-change (2. order) :-0.9820648E-02 (-0.1398735E-04)
number of electron 674.0000015 magnetization 0.0228169
augmentation part 200.1805844 magnetization 0.0415196
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.058064 electrons x Angstroem
Tr[quadrupol] -14399.928641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.437473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11726E-01 rms(broyden)= 0.11726E-01
rms(prec ) = 0.17394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
14.1677 10.9951 2.7682 2.7682 2.1244 1.8328 1.3016 1.3016 1.1973 0.9297
0.9297 0.9746 0.6145 0.6145 0.7269 0.7269 0.6777 0.6232 0.5529 0.5529
0.0978 0.4027 0.3909 0.3909 0.3489 0.1587 0.1659 0.1681 0.1902 0.1882
0.3130 0.3089 0.2936 0.2836 0.2258 0.2702 0.2563 0.2414 0.2414 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21460960
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399358.54181120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73101961
PAW double counting = 61839.89353632 -60219.01710743
entropy T*S EENTRO = 0.00146799
eigenvalues EBANDS = -2546.93105845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82812766 eV
energy without entropy = -417.82959566 energy(sigma->0) = -417.82861699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.2069695E-02 (-0.9274154E-05)
number of electron 674.0000015 magnetization 0.0129695
augmentation part 200.1800923 magnetization 0.0112848
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.059823 electrons x Angstroem
Tr[quadrupol] -14400.020820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -1.797326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45279E-02 rms(broyden)= 0.45272E-02
rms(prec ) = 0.62697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
14.2190 11.2832 3.2991 2.6449 2.1377 1.8463 1.3145 1.3145 1.2851 0.9989
0.9989 0.8800 0.8800 0.6351 0.6351 0.5751 0.5751 0.6643 0.6643 0.6342
0.5095 0.0735 0.4032 0.3991 0.3660 0.3504 0.1624 0.1659 0.1682 0.1906
0.1873 0.3139 0.3048 0.2927 0.2849 0.2266 0.2697 0.2567 0.2415 0.2415
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85475051
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399359.90544097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73151186
PAW double counting = 61840.64938290 -60219.77444699
entropy T*S EENTRO = 0.00149353
eigenvalues EBANDS = -2546.20866410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83019736 eV
energy without entropy = -417.83169089 energy(sigma->0) = -417.83069520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8117
total energy-change (2. order) :-0.9294629E-03 (-0.3753480E-05)
number of electron 674.0000015 magnetization 0.0239141
augmentation part 200.1807232 magnetization 0.0240330
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.062119 electrons x Angstroem
Tr[quadrupol] -14400.080314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -1.866326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24098E-02 rms(broyden)= 0.24092E-02
rms(prec ) = 0.25354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
14.0783 11.4497 3.3393 2.6350 2.1366 1.8932 1.2554 1.2554 1.3409 1.0806
1.0806 0.8785 0.8785 0.7276 0.7276 0.5709 0.5709 0.6591 0.6591 0.6448
0.0400 0.5432 0.4067 0.4001 0.1634 0.1659 0.1682 0.1870 0.1913 0.3661
0.3563 0.3441 0.3116 0.2210 0.2927 0.2858 0.2858 0.2695 0.2583 0.2415
0.2415 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78574167
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399361.01208492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73125311
PAW double counting = 61840.23173069 -60219.35655642
entropy T*S EENTRO = 0.00150895
eigenvalues EBANDS = -2545.03393580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83112682 eV
energy without entropy = -417.83263577 energy(sigma->0) = -417.83162981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6929
total energy-change (2. order) : 0.2034732E-04 (-0.1702732E-05)
number of electron 674.0000015 magnetization 0.0250944
augmentation part 200.1809203 magnetization 0.0223606
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.062433 electrons x Angstroem
Tr[quadrupol] -14400.105211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -1.875757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20109E-02 rms(broyden)= 0.20107E-02
rms(prec ) = 0.23116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
13.8891 11.6319 3.3339 2.6537 2.1809 1.9239 1.3686 1.3686 1.5217 1.1167
1.1167 0.8187 0.8187 0.6484 0.6484 0.7657 0.7657 0.6769 0.6769 0.6705
0.0536 0.5170 0.5170 0.4032 0.3858 0.3714 0.1624 0.1659 0.1682 0.1871
0.1915 0.3476 0.3277 0.3112 0.2209 0.2928 0.2418 0.2418 0.2454 0.2580
0.2786 0.2688 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77630958
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399361.50025002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73243186
PAW double counting = 61840.20657016 -60219.32995520
entropy T*S EENTRO = 0.00151753
eigenvalues EBANDS = -2544.53894628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83110647 eV
energy without entropy = -417.83262400 energy(sigma->0) = -417.83161232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6502
total energy-change (2. order) :-0.6812351E-04 (-0.7248688E-06)
number of electron 674.0000015 magnetization 0.0060100
augmentation part 200.1807014 magnetization 0.0027335
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.063303 electrons x Angstroem
Tr[quadrupol] -14400.114256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -2.090770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15349E-02 rms(broyden)= 0.15347E-02
rms(prec ) = 0.16221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
13.8997 11.7737 3.3868 2.6712 2.2084 1.9092 1.3071 1.3071 1.6362 1.1704
1.1704 0.9257 0.9257 0.7895 0.7895 0.6764 0.6764 0.7165 0.6418 0.6418
0.5288 0.5288 0.0652 0.4445 0.3879 0.3708 0.3647 0.3513 0.1600 0.1659
0.1681 0.1872 0.1910 0.3162 0.2228 0.2994 0.2926 0.2419 0.2419 0.2456
0.2572 0.2798 0.2698 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56129364
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399361.88977540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73349578
PAW double counting = 61840.30856835 -60219.43022409
entropy T*S EENTRO = 0.00151800
eigenvalues EBANDS = -2543.93726678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83117460 eV
energy without entropy = -417.83269260 energy(sigma->0) = -417.83168060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6551
total energy-change (2. order) :-0.5394168E-03 (-0.6252333E-06)
number of electron 674.0000015 magnetization -0.0010929
augmentation part 200.1805191 magnetization -0.0004954
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.064693 electrons x Angstroem
Tr[quadrupol] -14400.123598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.329690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87162E-03 rms(broyden)= 0.87129E-03
rms(prec ) = 0.10702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
10.7202 10.7202 3.2366 2.3026 2.1173 1.8409 1.5268 1.0855 1.0855 1.1743
1.1743 0.7656 0.7656 0.7849 0.7849 0.5984 0.5984 0.6827 0.6827 0.0499
0.5541 0.5541 0.3990 0.1610 0.1681 0.1657 0.1875 0.3691 0.3550 0.3245
0.2255 0.3075 0.2917 0.2917 0.2397 0.2442 0.2537 0.2788 0.2650 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32236893
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399362.25535388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73338236
PAW double counting = 61840.25482048 -60219.37527844
entropy T*S EENTRO = 0.00150825
eigenvalues EBANDS = -2543.33437761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83171402 eV
energy without entropy = -417.83322227 energy(sigma->0) = -417.83221677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6234
total energy-change (2. order) :-0.6123561E-03 (-0.7268992E-06)
number of electron 674.0000015 magnetization -0.0134465
augmentation part 200.1803666 magnetization -0.0123638
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.065922 electrons x Angstroem
Tr[quadrupol] -14400.137586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -2.570646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59516E-03 rms(broyden)= 0.59470E-03
rms(prec ) = 0.66189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
10.8433 10.8433 3.6913 2.3444 2.3444 2.0486 1.7785 1.0221 1.0221 1.1434
1.1434 0.7633 0.7633 0.8445 0.8133 0.8133 0.6109 0.6109 0.6847 0.0457
0.5641 0.5641 0.4455 0.1611 0.1681 0.1658 0.1875 0.3885 0.3713 0.3550
0.2245 0.3179 0.3064 0.2397 0.2442 0.2908 0.2533 0.2621 0.2780 0.2694
0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08140794
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399362.75671009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73364679
PAW double counting = 61840.30017911 -60219.41958297
entropy T*S EENTRO = 0.00151565
eigenvalues EBANDS = -2542.59399870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83232637 eV
energy without entropy = -417.83384202 energy(sigma->0) = -417.83283159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6470
total energy-change (2. order) :-0.4716316E-03 (-0.7507842E-06)
number of electron 674.0000015 magnetization -0.0051842
augmentation part 200.1804910 magnetization -0.0016031
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.067262 electrons x Angstroem
Tr[quadrupol] -14400.144055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -2.823595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99173E-03 rms(broyden)= 0.99145E-03
rms(prec ) = 0.12423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
10.8559 10.8559 4.2515 2.4131 2.4131 2.1162 1.7893 1.0113 1.0113 1.2157
1.2157 1.0681 0.7782 0.7782 0.7529 0.7529 0.6015 0.6015 0.6977 0.0492
0.6135 0.5398 0.5116 0.1607 0.1680 0.1657 0.1875 0.4004 0.3740 0.3740
0.3559 0.2244 0.3184 0.3064 0.2922 0.2398 0.2439 0.2533 0.2820 0.2781
0.2627 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82845381
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.08987972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73330218
PAW double counting = 61840.25735069 -60219.37675755
entropy T*S EENTRO = 0.00151755
eigenvalues EBANDS = -2542.00800086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83279800 eV
energy without entropy = -417.83431556 energy(sigma->0) = -417.83330385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4306
total energy-change (2. order) :-0.1500493E-03 (-0.2155399E-06)
number of electron 674.0000015 magnetization -0.0024867
augmentation part 200.1803366 magnetization -0.0008426
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.067996 electrons x Angstroem
Tr[quadrupol] -14400.146921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -3.057253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64236E-03 rms(broyden)= 0.64199E-03
rms(prec ) = 0.86815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
10.8860 10.8860 4.3363 2.3988 2.3988 2.1283 1.7933 1.0193 1.0193 1.3549
1.1767 1.1767 0.7839 0.7839 0.7669 0.7669 0.7811 0.5866 0.5866 0.6946
0.0496 0.5412 0.5412 0.4185 0.3847 0.3818 0.1607 0.1680 0.1657 0.1875
0.3549 0.2254 0.3236 0.3179 0.3054 0.2400 0.2436 0.2936 0.2534 0.2627
0.2695 0.2782 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59479299
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.41003795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73392896
PAW double counting = 61840.44125888 -60219.56157630
entropy T*S EENTRO = 0.00151559
eigenvalues EBANDS = -2541.45404611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83294805 eV
energy without entropy = -417.83446364 energy(sigma->0) = -417.83345325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3556
total energy-change (2. order) :-0.1035569E-03 (-0.7986077E-07)
number of electron 674.0000015 magnetization -0.0016994
augmentation part 200.1803263 magnetization -0.0007621
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.068228 electrons x Angstroem
Tr[quadrupol] -14400.141242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -3.271260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40651E-03 rms(broyden)= 0.40592E-03
rms(prec ) = 0.55783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
10.8543 10.8543 4.6547 2.5049 2.5049 2.1213 1.8328 1.5408 1.0131 1.0131
1.2031 1.2031 0.7945 0.7945 0.9099 0.5961 0.5961 0.7895 0.7258 0.7258
0.0488 0.5896 0.5671 0.4676 0.1610 0.1680 0.1657 0.1874 0.3998 0.3747
0.3636 0.3589 0.2226 0.3190 0.3107 0.2354 0.2452 0.2532 0.2925 0.2624
0.2725 0.2701 0.2857 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38078489
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.51241852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73401339
PAW double counting = 61840.48545858 -60219.60634170
entropy T*S EENTRO = 0.00151479
eigenvalues EBANDS = -2541.13727894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83305161 eV
energy without entropy = -417.83456640 energy(sigma->0) = -417.83355654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3761
total energy-change (2. order) :-0.9842181E-04 (-0.8326029E-07)
number of electron 674.0000015 magnetization -0.0014913
augmentation part 200.1803368 magnetization -0.0007555
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.068463 electrons x Angstroem
Tr[quadrupol] -14400.137770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -3.486777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26387E-03 rms(broyden)= 0.26295E-03
rms(prec ) = 0.30873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
10.1640 7.4761 3.3700 2.4529 2.4529 1.9984 1.7858 1.4397 1.4397 1.1084
0.9102 0.6716 0.6716 0.7683 0.7683 0.6631 0.6631 0.0281 0.5560 0.4993
0.4993 0.4133 0.4133 0.3816 0.1657 0.1677 0.1990 0.1941 0.3409 0.3409
0.3207 0.3067 0.2284 0.2412 0.2460 0.2577 0.2626 0.2847 0.2729 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16526710
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.65833151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73418763
PAW double counting = 61840.50519447 -60219.62641132
entropy T*S EENTRO = 0.00151572
eigenvalues EBANDS = -2540.77578801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83315003 eV
energy without entropy = -417.83466575 energy(sigma->0) = -417.83365527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2647
total energy-change (2. order) :-0.3945001E-04 (-0.1978297E-07)
number of electron 674.0000015 magnetization -0.0023193
augmentation part 200.1803572 magnetization -0.0016035
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.068780 electrons x Angstroem
Tr[quadrupol] -14400.121483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -3.913385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22913E-03 rms(broyden)= 0.22809E-03
rms(prec ) = 0.29569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
10.1621 7.4738 3.9974 2.6278 2.6278 2.0055 1.7991 1.5091 1.5091 1.1263
0.9623 0.6795 0.6795 0.7702 0.7702 0.6648 0.6648 0.0229 0.5371 0.5371
0.5294 0.4198 0.4198 0.4057 0.3707 0.1657 0.1677 0.1858 0.1990 0.3399
0.3297 0.3219 0.3067 0.2284 0.2422 0.2437 0.2578 0.2627 0.2728 0.2828
0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73865790
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.74920181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73427909
PAW double counting = 61840.49174515 -60219.61329036
entropy T*S EENTRO = 0.00151527
eigenvalues EBANDS = -2540.25811062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83318948 eV
energy without entropy = -417.83470475 energy(sigma->0) = -417.83369457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3119
total energy-change (2. order) :-0.4217119E-04 (-0.4388462E-07)
number of electron 674.0000015 magnetization -0.0001527
augmentation part 200.1803583 magnetization 0.0006983
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.069124 electrons x Angstroem
Tr[quadrupol] -14400.116859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -4.139159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20752E-03 rms(broyden)= 0.20637E-03
rms(prec ) = 0.25613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
10.1861 7.7859 4.0382 2.7875 2.5443 2.0523 1.8594 1.6446 1.6446 1.1291
1.0276 0.6632 0.6632 0.7908 0.7908 0.7671 0.6837 0.6201 0.6201 0.0265
0.5273 0.4568 0.4028 0.4028 0.3823 0.1656 0.1677 0.1759 0.1995 0.3391
0.3391 0.3215 0.3063 0.2284 0.2332 0.2435 0.2463 0.2927 0.2594 0.2806
0.2735 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51288212
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.87561401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73443364
PAW double counting = 61840.46195015 -60219.58338123
entropy T*S EENTRO = 0.00151527
eigenvalues EBANDS = -2539.90623349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83323165 eV
energy without entropy = -417.83474692 energy(sigma->0) = -417.83373674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3421
total energy-change (2. order) :-0.2111957E-04 (-0.4652093E-07)
number of electron 674.0000015 magnetization -0.0016113
augmentation part 200.1803811 magnetization -0.0013061
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.068580 electrons x Angstroem
Tr[quadrupol] -14400.233850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -1.855805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46431E-03 rms(broyden)= 0.46377E-03
rms(prec ) = 0.68398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
10.2772 7.7226 4.0676 3.1148 2.5367 2.0539 1.9222 1.7703 1.7703 1.1474
1.1011 0.8568 0.8086 0.8086 0.6571 0.6571 0.7455 0.6839 0.6248 0.0351
0.5600 0.4851 0.4579 0.4053 0.4053 0.3777 0.1656 0.1675 0.1737 0.1992
0.2097 0.3416 0.2284 0.3303 0.3217 0.3086 0.2437 0.2446 0.2593 0.2701
0.2740 0.2808 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79623800
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.93149164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73456021
PAW double counting = 61840.45938642 -60219.58085366
entropy T*S EENTRO = 0.00151841
eigenvalues EBANDS = -2542.13382641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83325277 eV
energy without entropy = -417.83477118 energy(sigma->0) = -417.83375891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2461
total energy-change (2. order) :-0.2378900E-04 (-0.7754503E-08)
number of electron 674.0000015 magnetization -0.0005543
augmentation part 200.1803730 magnetization -0.0000024
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.068772 electrons x Angstroem
Tr[quadrupol] -14400.287211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -0.835055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10378E-03 rms(broyden)= 0.10144E-03
rms(prec ) = 0.12563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
10.2561 8.1187 4.2270 3.4614 2.4616 2.1136 2.1136 1.7695 1.7695 1.2941
1.1049 0.9932 0.6706 0.6706 0.8166 0.8166 0.7517 0.0229 0.6593 0.6251
0.5634 0.5235 0.4879 0.4131 0.4131 0.4455 0.3791 0.1730 0.1675 0.1656
0.1993 0.2088 0.3415 0.3309 0.3215 0.3072 0.2290 0.2436 0.2436 0.2589
0.2804 0.2729 0.2698 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81698790
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.94485262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73452345
PAW double counting = 61840.43679588 -60219.55813589
entropy T*S EENTRO = 0.00151551
eigenvalues EBANDS = -2543.14132670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83327656 eV
energy without entropy = -417.83479207 energy(sigma->0) = -417.83378173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2682
total energy-change (2. order) :-0.1517532E-04 (-0.2075336E-07)
number of electron 674.0000015 magnetization 0.0000198
augmentation part 200.1803534 magnetization 0.0002724
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.069289 electrons x Angstroem
Tr[quadrupol] -14400.299918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -0.634601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45050E-03 rms(broyden)= 0.44995E-03
rms(prec ) = 0.65870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
9.4403 4.3743 3.5497 2.3325 2.3325 1.8660 1.5837 1.5885 1.5885 1.2434
1.2434 1.0219 0.8671 0.7784 0.7784 0.0073 0.6011 0.6011 0.6151 0.5802
0.5225 0.4451 0.3789 0.3789 0.3952 0.1660 0.1734 0.1771 0.2058 0.3595
0.3184 0.3184 0.2426 0.2426 0.2532 0.2620 0.2709 0.2964 0.2964 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01743954
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399363.97982384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73458399
PAW double counting = 61840.43307621 -60219.55440629
entropy T*S EENTRO = 0.00151368
eigenvalues EBANDS = -2543.30689092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83329174 eV
energy without entropy = -417.83480542 energy(sigma->0) = -417.83379630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2315
total energy-change (2. order) :-0.2829620E-05 (-0.6601433E-08)
number of electron 674.0000015 magnetization 0.0000198
augmentation part 200.1803534 magnetization 0.0002724
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.069411 electrons x Angstroem
Tr[quadrupol] -14400.301184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -0.635721 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01631862
Ewald energy TEWEN = 349458.87058258
-Hartree energ DENC = -399364.00023476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73461713
PAW double counting = 61840.43496640 -60219.55631229
entropy T*S EENTRO = 0.00151371
eigenvalues EBANDS = -2543.28537926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83329457 eV
energy without entropy = -417.83480827 energy(sigma->0) = -417.83379913
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8520 2 -73.8514 3 -73.8541 4 -73.8460 5 -73.8440
6 -73.8287 7 -73.8465 8 -73.8435 9 -73.8310 10 -73.8440
11 -73.8463 12 -73.8465 13 -73.8301 14 -73.8436 15 -73.8441
16 -73.8234 17 -74.3747 18 -74.3678 19 -74.3803 20 -74.3692
21 -74.3730 22 -74.3697 23 -74.3695 24 -74.3433 25 -74.3721
26 -74.3768 27 -74.3671 28 -74.3471 29 -74.3862 30 -74.3799
31 -74.3423 32 -74.3811 33 -74.3726 34 -74.3640 35 -74.3836
36 -74.3699 37 -74.3647 38 -74.3717 39 -74.3712 40 -74.3645
41 -74.3652 42 -74.3761 43 -74.3715 44 -74.3696 45 -74.3666
46 -74.3741 47 -74.3682 48 -74.3606 49 -73.9156 50 -73.8369
51 -74.1777 52 -73.8450 53 -73.8380 54 -73.8628 55 -73.8358
56 -73.8776 57 -73.8407 58 -73.8424 59 -73.8581 60 -73.8708
61 -73.8724 62 -73.8530 63 -73.8793 64 -73.8713 65 -41.1069
66 -40.8064 67 -39.7585 68 -40.6413 69 -77.6477 70 -77.0948
71 -76.3189 72 -76.3726 73 -94.6682
E-fermi : -0.1938 XC(G=0): -5.1683 alpha+bet : -5.3847
Fermi energy: -0.1937912276
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2455 1.00000
2 -22.1892 1.00000
3 -21.4193 1.00000
4 -20.7335 1.00000
5 -10.4067 1.00000
6 -9.8943 1.00000
7 -9.8107 1.00000
8 -9.5202 1.00000
9 -8.4402 1.00000
10 -7.9848 1.00000
11 -7.9762 1.00000
12 -7.9728 1.00000
13 -7.9719 1.00000
14 -7.9675 1.00000
15 -7.9665 1.00000
16 -7.3683 1.00000
17 -7.2834 1.00000
18 -7.2622 1.00000
19 -7.0622 1.00000
20 -7.0424 1.00000
21 -7.0382 1.00000
22 -6.9595 1.00000
23 -6.9017 1.00000
24 -6.8972 1.00000
25 -6.8962 1.00000
26 -6.8726 1.00000
27 -6.8697 1.00000
28 -6.8692 1.00000
29 -6.8666 1.00000
30 -6.8652 1.00000
31 -6.7410 1.00000
32 -6.4571 1.00000
33 -6.4396 1.00000
34 -6.4348 1.00000
35 -6.4305 1.00000
36 -6.4159 1.00000
37 -6.1482 1.00000
38 -6.1352 1.00000
39 -6.1342 1.00000
40 -6.1341 1.00000
41 -6.1304 1.00000
42 -6.1300 1.00000
43 -6.1291 1.00000
44 -6.1274 1.00000
45 -6.1221 1.00000
46 -6.1199 1.00000
47 -6.1183 1.00000
48 -6.1171 1.00000
49 -6.1161 1.00000
50 -6.1142 1.00000
51 -6.1105 1.00000
52 -6.0256 1.00000
53 -6.0181 1.00000
54 -6.0175 1.00000
55 -5.9918 1.00000
56 -5.9733 1.00000
57 -5.9664 1.00000
58 -5.9622 1.00000
59 -5.9611 1.00000
60 -5.9588 1.00000
61 -5.8354 1.00000
62 -5.7719 1.00000
63 -5.7676 1.00000
64 -5.7654 1.00000
65 -5.7620 1.00000
66 -5.7547 1.00000
67 -5.6863 1.00000
68 -5.6493 1.00000
69 -5.6439 1.00000
70 -5.6427 1.00000
71 -5.6388 1.00000
72 -5.6386 1.00000
73 -5.6045 1.00000
74 -5.3001 1.00000
75 -5.2927 1.00000
76 -5.2886 1.00000
77 -5.2866 1.00000
78 -5.2850 1.00000
79 -5.2833 1.00000
80 -5.2101 1.00000
81 -5.1866 1.00000
82 -5.1817 1.00000
83 -5.1424 1.00000
84 -5.1297 1.00000
85 -5.1275 1.00000
86 -5.1255 1.00000
87 -5.1235 1.00000
88 -5.1050 1.00000
89 -5.0913 1.00000
90 -5.0883 1.00000
91 -5.0875 1.00000
92 -5.0840 1.00000
93 -5.0794 1.00000
94 -5.0760 1.00000
95 -4.8364 1.00000
96 -4.6858 1.00000
97 -4.6736 1.00000
98 -4.6698 1.00000
99 -4.6628 1.00000
100 -4.6608 1.00000
101 -4.6483 1.00000
102 -4.6301 1.00000
103 -4.6277 1.00000
104 -4.6258 1.00000
105 -4.6214 1.00000
106 -4.6179 1.00000
107 -4.6159 1.00000
108 -4.6139 1.00000
109 -4.6112 1.00000
110 -4.6100 1.00000
111 -4.6065 1.00000
112 -4.5975 1.00000
113 -4.5583 1.00000
114 -4.4880 1.00000
115 -4.4860 1.00000
116 -4.4822 1.00000
117 -4.4791 1.00000
118 -4.4761 1.00000
119 -4.4241 1.00000
120 -4.2545 1.00000
121 -4.2037 1.00000
122 -4.1992 1.00000
123 -4.1964 1.00000
124 -4.1887 1.00000
125 -4.1858 1.00000
126 -4.1825 1.00000
127 -4.1801 1.00000
128 -4.1767 1.00000
129 -4.1297 1.00000
130 -4.1045 1.00000
131 -4.0996 1.00000
132 -4.0852 1.00000
133 -4.0484 1.00000
134 -4.0390 1.00000
135 -4.0336 1.00000
136 -4.0320 1.00000
137 -4.0275 1.00000
138 -4.0258 1.00000
139 -3.9970 1.00000
140 -3.8942 1.00000
141 -3.8865 1.00000
142 -3.8811 1.00000
143 -3.8799 1.00000
144 -3.8776 1.00000
145 -3.8733 1.00000
146 -3.8681 1.00000
147 -3.8668 1.00000
148 -3.8533 1.00000
149 -3.7620 1.00000
150 -3.7604 1.00000
151 -3.6540 1.00000
152 -3.6509 1.00000
153 -3.6481 1.00000
154 -3.6460 1.00000
155 -3.6408 1.00000
156 -3.6260 1.00000
157 -3.5775 1.00000
158 -3.5694 1.00000
159 -3.5664 1.00000
160 -3.5405 1.00000
161 -3.4134 1.00000
162 -3.4002 1.00000
163 -3.3984 1.00000
164 -3.3970 1.00000
165 -3.3952 1.00000
166 -3.3882 1.00000
167 -3.3256 1.00000
168 -3.3085 1.00000
169 -3.2974 1.00000
170 -3.2965 1.00000
171 -3.2885 1.00000
172 -3.2820 1.00000
173 -3.2760 1.00000
174 -3.2756 1.00000
175 -3.2296 1.00000
176 -3.2282 1.00000
177 -3.2157 1.00000
178 -3.2118 1.00000
179 -3.2083 1.00000
180 -3.2056 1.00000
181 -3.2026 1.00000
182 -3.2018 1.00000
183 -3.2007 1.00000
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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) -37.63816
E6 (eV) : -19.8861
E8 (eV) : -17.7521
% 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 385085.01324384355.15095************ -189.83926 281.09178 126.21948
Hartree395291.90108394717.05636************ -72.69073 201.62979 169.89325
E(xc) -2990.74377 -2991.44006 -3010.49229 -0.47768 0.27202 -0.25815
Local ************************798443.40751 237.00371 -476.66906 -304.47784
n-local 309.30167 308.52324 245.55641 -0.37600 0.40227 -0.89506
augment 3335.98295 3337.39562 3450.18096 1.28145 -0.80713 0.47899
Kinetic 9852.69090 9859.27864 10172.08714 24.85879 -5.62655 9.78158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60832 -39.54813 -26.56231 -0.00023 -0.01987 -0.03321
-------------------------------------------------------------------------------------
Total -64.58981 -66.32442 1.52191 -0.23995 0.27324 0.70904
in kB -33.46120 -34.35983 0.78843 -0.12431 0.14155 0.36732
external pressure = -22.34 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08693 6.40197 29.03492 -0.004884 0.005333 -0.007533
9.70156 8.80140 29.03474 -0.000629 -0.003555 -0.011626
8.31627 6.40194 29.03518 0.004313 0.007027 -0.007742
6.92976 8.80205 29.03230 -0.003207 0.004136 -0.027251
12.47244 4.00059 29.03539 0.005476 0.002062 0.013749
11.08557 1.59996 29.03204 0.006674 0.009551 -0.014782
9.70148 4.00078 29.03244 0.001087 -0.003789 -0.022194
2.77145 1.60051 29.03517 0.000869 0.009207 0.006582
15.24492 8.80372 29.03281 -0.001881 -0.002945 -0.014915
13.85887 6.40277 29.03546 -0.002431 -0.005629 0.014826
12.47347 8.80214 29.03260 0.001892 0.003238 -0.017161
5.54420 6.40255 29.03572 -0.001637 -0.000947 0.008624
8.31734 1.59995 29.03223 -0.003720 0.005331 -0.017234
6.93091 4.00086 29.03558 -0.005096 0.003304 0.004851
5.54492 1.60004 29.03541 -0.007423 0.004603 0.010594
4.15800 4.00116 29.03347 -0.005921 0.001101 0.009571
12.47295 7.19911 2.27676 0.008275 -0.002474 -0.080414
11.08887 4.80160 2.27608 0.005145 -0.011514 -0.084492
9.70189 7.20061 2.28099 0.003723 -0.002368 -0.070902
2.77632 4.79720 2.28688 -0.008693 0.006852 -0.072412
11.08595 9.60125 2.27626 0.003910 -0.001500 -0.082363
4.15639 2.40455 2.28514 0.006383 -0.018488 -0.073331
2.77400 0.00036 2.27522 0.000520 0.001265 -0.087462
1.39408 2.40429 2.28156 0.002754 -0.002225 -0.080399
8.31630 4.80211 2.27544 -0.001963 -0.013933 -0.084668
6.93110 7.20100 2.27604 -0.005643 -0.003496 -0.074785
5.53946 4.79809 2.28340 0.017029 0.003123 -0.082481
4.15800 7.19442 2.27887 0.001506 -0.002635 -0.080458
9.70353 2.39822 2.27603 0.003667 0.013145 -0.078405
8.31713 0.00108 2.27611 -0.007850 -0.008667 -0.086323
6.92426 2.40271 2.27820 -0.000778 0.000399 -0.085491
11.08750 0.00141 2.27500 0.017041 -0.006038 -0.091829
5.53503 3.19854 4.53802 0.013993 -0.004796 0.092356
4.16058 5.58870 4.54455 0.006016 0.016884 0.097918
2.78519 3.20192 4.55192 -0.012665 -0.011918 0.096887
12.47413 5.59671 4.52707 -0.009206 0.003707 0.083853
6.93603 0.79693 4.52045 0.003999 -0.000632 0.059691
11.09238 7.99681 4.52406 0.003518 0.003890 0.062379
4.15967 0.79182 4.52458 -0.001250 -0.009071 0.078438
13.86463 7.99727 4.51962 0.002148 0.004669 0.056194
9.70330 5.59269 4.52749 -0.003414 -0.005692 0.066176
8.32170 3.18953 4.51475 -0.005518 0.001994 0.055541
6.93418 5.59945 4.52137 0.010902 0.004688 0.070520
11.09228 3.19313 4.52034 -0.006420 -0.001812 0.064679
8.31565 7.99652 4.52555 -0.006946 0.000111 0.061945
1.38627 0.79768 4.51942 -0.001848 -0.005752 0.061079
5.54237 7.99992 4.51756 0.001072 0.001715 0.051356
9.70433 0.79503 4.53032 0.001829 -0.000902 0.050965
6.95742 3.98687 6.78301 -0.005411 -0.015741 -0.062774
5.55672 1.56638 6.81246 -0.000943 -0.003687 0.015440
4.16109 3.98107 6.87298 -0.024827 0.006829 0.032839
8.32363 1.58520 6.83221 -0.002451 -0.005907 0.015258
5.55920 6.40696 6.81172 -0.013172 0.006280 0.015501
15.24923 8.79163 6.82471 0.000071 -0.000058 0.011337
13.85250 6.40379 6.81851 0.002736 0.000378 0.016206
12.47913 8.78774 6.82172 -0.001006 0.002297 0.011425
2.76753 1.56763 6.81470 0.000660 0.003484 0.020882
12.45667 3.99072 6.81822 -0.000754 -0.001377 0.014637
11.08936 1.58716 6.82458 -0.001063 0.000419 0.016524
9.70866 3.98832 6.82678 0.009165 0.002665 0.014828
9.70552 8.78252 6.82291 -0.003938 0.000309 0.008590
8.32353 6.39050 6.83699 0.003063 0.005849 0.022767
6.93364 8.78806 6.82102 0.000044 -0.001173 0.008760
11.08751 6.39075 6.82545 -0.001208 -0.001175 0.008184
7.22609 3.37625 9.60927 0.047999 0.237557 -0.216987
7.23478 4.91553 9.20670 -0.025138 -0.279708 -0.019968
5.16895 4.13966 9.38411 -0.048329 -0.040136 -0.188315
3.78013 4.90164 9.32530 -0.118831 0.063369 0.012490
6.72259 4.21612 9.69090 0.035344 0.003616 -0.156007
4.20020 4.04449 9.12098 -0.204440 -0.033794 0.020854
8.46697 4.50300 11.75072 0.429018 -0.079720 0.202181
6.45583 5.74640 12.48526 -0.066327 -0.149796 -0.125504
7.06755 4.48233 12.11453 -0.034983 0.292660 0.558729
-----------------------------------------------------------------------------------
total drift: -0.000097 0.000382 -0.009845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4714553799 eV
energy without entropy= -455.4729690857 energy(sigma->0) = -455.47195995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.793
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.203 7.791
9 0.375 0.213 7.204 7.793
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.793
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.203 7.791
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.840
25 0.366 0.274 7.198 7.838
26 0.366 0.275 7.197 7.838
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.201 7.839
29 0.366 0.275 7.196 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.840
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.197 7.840
34 0.366 0.275 7.197 7.838
35 0.367 0.276 7.195 7.837
36 0.366 0.274 7.199 7.839
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.838
39 0.366 0.275 7.199 7.839
40 0.366 0.274 7.200 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.275 7.198 7.839
47 0.366 0.275 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.223 7.215 7.815
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.168 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.201 7.793
65 1.152 0.611 0.347 2.110
66 1.134 0.615 0.338 2.086
67 1.137 0.743 0.338 2.219
68 1.172 0.626 0.351 2.150
69 0.147 0.644 0.000 0.790
70 0.147 0.640 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.155 0.623 0.000 0.778
73 0.522 0.697 0.112 1.330
--------------------------------------------------
tot 29.43 21.50 462.33 513.25
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): 6917.994
User time (sec): 5353.919
System time (sec): 1564.074
Elapsed time (sec): 6923.833
Maximum memory used (kb): 221048.
Average memory used (kb): N/A
Minor page faults: 271860
Major page faults: 0
Voluntary context switches: 3636