iterations/neb2_max1_image05_iter6_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 2024.10.01 07:55:16
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.667 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 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.80
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.80 26 2.80
23 2.80
5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.81
6 0.916 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 0.666 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80
18 2.80
8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.81
11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80
17 2.80
12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.80
13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.80
27 2.80
15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80
22 2.81
16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.79 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 2.79 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 21 2.77 26 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.77 28 2.77 18 2.77 35 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 15 2.80 2 2.80 11 2.80
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77
21 2.78 16 2.80 8 2.80 15 2.81
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.80
24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 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 14 2.79 3 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 22 2.76 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78
26 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 30 2.78 32 2.78
34 2.78 10 2.79 12 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 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 1.000 0.078- 37 2.76 40 2.76 48 2.77 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 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 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 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.78 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.78 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 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 2.76 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 45 2.78
41 2.78 56 2.80 61 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 50 2.79 57 2.79 61 2.80
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 49 2.76 25 2.76 48 2.76 37 2.76 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 49 2.77 34 2.77 47 2.77
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.332 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 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 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 2.76 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 0.156- 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- 42 2.76 32 2.77 47 2.77 30 2.77 29 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 2.62 60 2.75 42 2.76 52 2.76 33 2.77 62 2.77 43 2.77 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 58 2.79 50 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 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 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 2.76 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- 55 2.75 50 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 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 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 2.80
62 0.418 0.665 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 0.167 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 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.479 0.353 0.329- 69 0.98 66 1.57 67 2.23
66 0.399 0.513 0.317- 69 0.99 65 1.57 67 2.23 49 2.62
67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.23 65 2.23 51 2.70
68 0.086 0.515 0.321- 70 0.98 67 1.59 51 2.65
69 0.390 0.440 0.334- 65 0.98 66 0.99
70 0.167 0.424 0.314- 68 0.98 67 1.01
71 0.533 0.467 0.405-
72 0.285 0.596 0.428-
73 0.407 0.465 0.416-
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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666369340 0.666626770 0.999414700
0.416501680 0.916491320 0.999403620
0.416493210 0.666634050 0.999408630
0.166428280 0.916606380 0.999283220
0.916435800 0.416517150 0.999487340
0.916338370 0.166528550 0.999310610
0.666494160 0.416504680 0.999301960
0.166399360 0.166579060 0.999474680
0.916340720 0.916757090 0.999317890
0.916364750 0.666669080 0.999461290
0.666460680 0.916594830 0.999317540
0.166424240 0.666666140 0.999440520
0.666643840 0.166489220 0.999307210
0.416551610 0.416537000 0.999442560
0.416551040 0.166491740 0.999468790
0.166430280 0.416558190 0.999413300
0.749922230 0.749620150 0.078370150
0.749949530 0.499908870 0.078344920
0.499902930 0.749781310 0.078517010
0.000382360 0.499483410 0.078772890
0.499716680 0.999797370 0.078358880
0.249475190 0.250258730 0.078721050
0.249987760 0.999893770 0.078311340
0.000368890 0.250276770 0.078583640
0.499846190 0.499959100 0.078287200
0.249935560 0.749864770 0.078314290
0.249586140 0.499585940 0.078590160
0.000153670 0.749183070 0.078413050
0.750140650 0.249658200 0.078337200
0.749882310 0.999967390 0.078327240
0.499205650 0.250070490 0.078407140
0.999800800 0.000033410 0.078271470
0.332378020 0.332980770 0.156324560
0.083946410 0.582067470 0.156531690
0.084260810 0.333402420 0.156931770
0.833400500 0.582773450 0.155967840
0.583838550 0.082903920 0.155708120
0.583826980 0.832755000 0.155829200
0.333704820 0.082318820 0.155894710
0.833810270 0.832855450 0.155652500
0.583744930 0.582327250 0.155929970
0.584297690 0.332041790 0.155457680
0.333596870 0.583159320 0.155679320
0.833980870 0.332441980 0.155722520
0.333369530 0.832746670 0.155862760
0.083268550 0.082989100 0.155684590
0.083019380 0.833164720 0.155550650
0.833656880 0.082711690 0.156022110
0.419594360 0.415115230 0.233308470
0.419234240 0.163150720 0.234625510
0.167465710 0.414672280 0.236806600
0.667868560 0.165062180 0.235271110
0.167425640 0.667295970 0.234486880
0.917282110 0.915637040 0.234985360
0.915601570 0.666978450 0.234782920
0.667620820 0.915218340 0.234905670
0.167670410 0.163243610 0.234758560
0.915393060 0.415562470 0.234847770
0.917251930 0.165242640 0.235019960
0.667644670 0.415332850 0.235085170
0.417735610 0.914653970 0.234951100
0.417666480 0.665471170 0.235423140
0.167462870 0.915228820 0.234859870
0.666935890 0.665538780 0.235032600
0.478705630 0.353263070 0.329362790
0.398612050 0.512828170 0.317004220
0.250879730 0.432741880 0.322609240
0.085735530 0.515086770 0.320803150
0.389801720 0.439803960 0.333651590
0.167169300 0.424342990 0.314145210
0.533426400 0.467345590 0.405016930
0.285107260 0.596254330 0.427948510
0.407287670 0.465014320 0.416157570
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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66636934 0.66662677 0.99941470
0.41650168 0.91649132 0.99940362
0.41649321 0.66663405 0.99940863
0.16642828 0.91660638 0.99928322
0.91643580 0.41651715 0.99948734
0.91633837 0.16652855 0.99931061
0.66649416 0.41650468 0.99930196
0.16639936 0.16657906 0.99947468
0.91634072 0.91675709 0.99931789
0.91636475 0.66666908 0.99946129
0.66646068 0.91659483 0.99931754
0.16642424 0.66666614 0.99944052
0.66664384 0.16648922 0.99930721
0.41655161 0.41653700 0.99944256
0.41655104 0.16649174 0.99946879
0.16643028 0.41655819 0.99941330
0.74992223 0.74962015 0.07837015
0.74994953 0.49990887 0.07834492
0.49990293 0.74978131 0.07851701
0.00038236 0.49948341 0.07877289
0.49971668 0.99979737 0.07835888
0.24947519 0.25025873 0.07872105
0.24998776 0.99989377 0.07831134
0.00036889 0.25027677 0.07858364
0.49984619 0.49995910 0.07828720
0.24993556 0.74986477 0.07831429
0.24958614 0.49958594 0.07859016
0.00015367 0.74918307 0.07841305
0.75014065 0.24965820 0.07833720
0.74988231 0.99996739 0.07832724
0.49920565 0.25007049 0.07840714
0.99980080 0.00003341 0.07827147
0.33237802 0.33298077 0.15632456
0.08394641 0.58206747 0.15653169
0.08426081 0.33340242 0.15693177
0.83340050 0.58277345 0.15596784
0.58383855 0.08290392 0.15570812
0.58382698 0.83275500 0.15582920
0.33370482 0.08231882 0.15589471
0.83381027 0.83285545 0.15565250
0.58374493 0.58232725 0.15592997
0.58429769 0.33204179 0.15545768
0.33359687 0.58315932 0.15567932
0.83398087 0.33244198 0.15572252
0.33336953 0.83274667 0.15586276
0.08326855 0.08298910 0.15568459
0.08301938 0.83316472 0.15555065
0.83365688 0.08271169 0.15602211
0.41959436 0.41511523 0.23330847
0.41923424 0.16315072 0.23462551
0.16746571 0.41467228 0.23680660
0.66786856 0.16506218 0.23527111
0.16742564 0.66729597 0.23448688
0.91728211 0.91563704 0.23498536
0.91560157 0.66697845 0.23478292
0.66762082 0.91521834 0.23490567
0.16767041 0.16324361 0.23475856
0.91539306 0.41556247 0.23484777
0.91725193 0.16524264 0.23501996
0.66764467 0.41533285 0.23508517
0.41773561 0.91465397 0.23495110
0.41766648 0.66547117 0.23542314
0.16746287 0.91522882 0.23485987
0.66693589 0.66553878 0.23503260
0.47870563 0.35326307 0.32936279
0.39861205 0.51282817 0.31700422
0.25087973 0.43274188 0.32260924
0.08573553 0.51508677 0.32080315
0.38980172 0.43980396 0.33365159
0.16716930 0.42434299 0.31414521
0.53342640 0.46734559 0.40501693
0.28510726 0.59625433 0.42794851
0.40728767 0.46501432 0.41615757
position of ions in cartesian coordinates (Angst):
11.08338234 6.40064161 29.03540572
9.69823623 8.79972534 29.03508382
8.31307105 6.40071151 29.03522938
6.92633529 8.80083009 29.03158591
12.46937400 3.99920484 29.03751609
11.08249451 1.59893004 29.03238166
9.69822692 3.99908510 29.03213036
2.76827574 1.59941501 29.03714829
15.24137494 8.80227714 29.03259316
13.85529099 6.40104785 29.03675928
12.47008045 8.80071919 29.03258299
5.54075929 6.40101962 29.03615586
8.31393822 1.59855241 29.03228288
6.92731804 3.99939543 29.03621512
5.54119833 1.59857661 29.03697717
4.15436534 3.99959888 29.03536505
12.46979452 7.19750562 2.27684174
11.08583521 4.79989352 2.27610875
9.69874894 7.19905300 2.28110837
2.77310048 4.79580845 2.28854231
11.08263553 9.59959146 2.27651432
4.15320322 2.40286846 2.28703623
8.31445036 9.60051705 2.27513317
1.39148660 2.40304167 2.28304414
8.31324295 4.80037581 2.27443184
6.92784838 7.19985435 2.27521887
5.53656622 4.79679290 2.28323356
4.15476258 7.19330898 2.27808809
9.70070207 2.39710245 2.27588446
13.85713933 9.60122391 2.27559510
6.92089634 2.40106107 2.27791639
11.08487665 0.00032079 2.27397485
5.53090409 3.19712719 4.54160523
4.15736734 5.58874236 4.54762285
2.78239080 3.20117568 4.55924614
12.47040342 5.59552085 4.53124165
6.93253332 0.79600506 4.52369616
11.08916699 7.99572796 4.52721382
4.15608221 0.79038720 4.52911705
13.86126355 7.99669244 4.52208026
9.70002361 5.59123665 4.53014144
8.31870708 3.18811154 4.51642027
6.93126963 5.59922580 4.52285945
11.08913795 3.19195398 4.52411451
8.31232412 7.99564798 4.52818882
1.38323601 0.79682292 4.52301255
5.53903449 7.99966190 4.51912128
9.70117854 0.79415935 4.53281832
6.95317119 3.98574425 6.77817335
5.55242593 1.56649768 6.81643654
4.15539061 3.98149125 6.87980246
8.31960584 1.58485063 6.83519277
5.55535314 6.40706696 6.81240900
15.24560309 8.79152294 6.82689105
13.84854466 6.40401828 6.82100968
12.47531231 8.78750277 6.82457586
2.76387784 1.56738956 6.82030196
12.45252103 3.99003844 6.82289373
11.08549468 1.58658333 6.82789626
9.70448653 3.98783373 6.82979077
9.70173143 8.78208395 6.82589571
8.31963261 6.38954607 6.83960961
6.93016925 8.78760340 6.82324526
11.08363241 6.39019523 6.82826348
7.26565758 3.39186844 9.56878285
7.26220922 4.92393866 9.20973660
5.18036142 4.15498718 9.37257594
3.80589898 4.94562469 9.32010468
6.75972391 4.22279400 9.69338282
4.20571343 4.07434493 9.12667547
8.50475202 4.48723598 11.76671795
6.46626171 5.72495802 12.43293561
7.09334126 4.46485221 12.09038039
--------------------------------------------------------------------------------------------------------
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 4759 (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) : 0.4216194E+04 (-0.2538181E+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 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14401.617063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796307
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399896.44030031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68701177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00024964
eigenvalues EBANDS = 2458.36236480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.19416766 eV
energy without entropy = 4216.19391802 energy(sigma->0) = 4216.19408445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4322313E+04 (-0.3923894E+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 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14401.617063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796307
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399896.44030031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68701177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00283595
eigenvalues EBANDS = -1863.94746623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.11874895 eV
energy without entropy = -106.11591300 energy(sigma->0) = -106.11780363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3211412E+03 (-0.3003643E+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 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14401.617063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796307
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399896.44030031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68701177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01406164
eigenvalues EBANDS = -2185.10551906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.25990420 eV
energy without entropy = -427.27396584 energy(sigma->0) = -427.26459141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8426396E+01 (-0.8330674E+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 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14401.617063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796307
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399896.44030031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68701177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01481450
eigenvalues EBANDS = -2193.53266796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.68630024 eV
energy without entropy = -435.70111474 energy(sigma->0) = -435.69123841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2854319E+00 (-0.2847495E+00)
number of electron 674.0000013 magnetization 69.8797180
augmentation part 188.3681557 magnetization 53.6137367
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem
Tr[quadrupol] -14401.617063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10003E+02 rms(broyden)= 0.10003E+02
rms(prec ) = 0.10077E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64796307
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399896.44030031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68701177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01484675
eigenvalues EBANDS = -2193.81813208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97173210 eV
energy without entropy = -435.98657886 energy(sigma->0) = -435.97668102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4867461E+02 (-0.1091261E+02)
number of electron 674.0000014 magnetization 66.9626946
augmentation part 199.4627058 magnetization 50.7594274
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.763191 electrons x Angstroem
Tr[quadrupol] -14387.238346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017040 eV
added-field ion interaction 16.067113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71608E+01 rms(broyden)= 0.71602E+01
rms(prec ) = 0.76037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.70225885
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399038.59748358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75952388
PAW double counting = 52112.86009460 -50404.88955808
entropy T*S EENTRO = 0.02724712
eigenvalues EBANDS = -2934.24415493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29711715 eV
energy without entropy = -387.32436427 energy(sigma->0) = -387.30619952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.3544292E+03 (-0.3800941E+02)
number of electron 674.0000013 magnetization 65.3290555
augmentation part 182.9366755 magnetization 46.2620773
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.052634 electrons x Angstroem
Tr[quadrupol] -14408.177640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.071760 eV
added-field ion interaction -145.482203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13989E+02 rms(broyden)= 0.13989E+02
rms(prec ) = 0.18606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.1094 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.09822323
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399959.58792221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28945744
PAW double counting = 56248.80750436 -54575.57887687
entropy T*S EENTRO = -0.00701800
eigenvalues EBANDS = -2162.83263326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -741.72631030 eV
energy without entropy = -741.71929231 energy(sigma->0) = -741.72397097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.2402223E+03 (-0.1162463E+02)
number of electron 674.0000014 magnetization 62.5719843
augmentation part 196.4652634 magnetization 50.2208605
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.761599 electrons x Angstroem
Tr[quadrupol] -14406.428532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223116 eV
added-field ion interaction 82.857500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91086E+01 rms(broyden)= 0.91083E+01
rms(prec ) = 0.10507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.4432 0.3532 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.28657011
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399637.74908981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.70141590
PAW double counting = 58275.69862135 -56627.56400511
entropy T*S EENTRO = -0.01201667
eigenvalues EBANDS = -2448.95051077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.50405999 eV
energy without entropy = -501.49204332 energy(sigma->0) = -501.50005443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.1037491E+03 (-0.6919118E+01)
number of electron 674.0000014 magnetization 60.3720910
augmentation part 201.6315928 magnetization 47.5184619
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.318001 electrons x Angstroem
Tr[quadrupol] -14384.049212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002958 eV
added-field ion interaction 6.694729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50079E+01 rms(broyden)= 0.50077E+01
rms(prec ) = 0.62605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.7456 0.5677 0.4100 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.34395682
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399001.23231570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99181574
PAW double counting = 60962.30098177 -59343.19877178
entropy T*S EENTRO = 0.01641372
eigenvalues EBANDS = -2881.06203645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.75500089 eV
energy without entropy = -397.77141461 energy(sigma->0) = -397.76047213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.2493848E+01 (-0.4450932E+01)
number of electron 674.0000014 magnetization 58.7510853
augmentation part 200.3231616 magnetization 44.1527671
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.864833 electrons x Angstroem
Tr[quadrupol] -14401.250868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101739 eV
added-field ion interaction -44.823467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49626E+01 rms(broyden)= 0.49621E+01
rms(prec ) = 0.69313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.9098 0.6886 0.1297 0.3489 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.72697986
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399443.38661289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86654948
PAW double counting = 61434.48446712 -59808.73565912
entropy T*S EENTRO = -0.02003031
eigenvalues EBANDS = -2396.26949818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.24884904 eV
energy without entropy = -400.22881873 energy(sigma->0) = -400.24217227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1090428E+02 (-0.2420099E+01)
number of electron 674.0000015 magnetization 56.9148018
augmentation part 199.6443472 magnetization 41.4266121
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.185026 electrons x Angstroem
Tr[quadrupol] -14413.249382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction -6.103471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46672E+01 rms(broyden)= 0.46670E+01
rms(prec ) = 0.60832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
2.2122 0.7588 0.3935 0.3935 0.1340 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54771291
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399710.41513780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50734529
PAW double counting = 61903.14059764 -60278.34602748
entropy T*S EENTRO = 0.00640664
eigenvalues EBANDS = -2158.87042228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.34457008 eV
energy without entropy = -389.35097672 energy(sigma->0) = -389.34670563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.1409893E+02 (-0.8144023E+00)
number of electron 674.0000014 magnetization 56.0116697
augmentation part 200.6045102 magnetization 40.6552677
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.557642 electrons x Angstroem
Tr[quadrupol] -14403.992461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009097 eV
added-field ion interaction 21.722601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27511E+01 rms(broyden)= 0.27502E+01
rms(prec ) = 0.34119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
2.0571 0.6787 0.6787 0.3416 0.3416 0.1322 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.36568931
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399506.00750974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39472902
PAW double counting = 62701.87491507 -61086.74158103
entropy T*S EENTRO = -0.00680353
eigenvalues EBANDS = -2365.21002965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.24563555 eV
energy without entropy = -375.23883202 energy(sigma->0) = -375.24336771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.5321141E-01 (-0.2740462E+00)
number of electron 674.0000014 magnetization 55.3953873
augmentation part 200.8970470 magnetization 39.4478017
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.657855 electrons x Angstroem
Tr[quadrupol] -14400.547774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012661 eV
added-field ion interaction 17.775129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23207E+01 rms(broyden)= 0.23207E+01
rms(prec ) = 0.29722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.0584 0.5976 0.5976 0.3776 0.3776 0.3625 0.1329 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.41465383
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399431.58447400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81570470
PAW double counting = 62329.79879731 -60711.32479226
entropy T*S EENTRO = -0.00631180
eigenvalues EBANDS = -2438.39095692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19242414 eV
energy without entropy = -375.18611234 energy(sigma->0) = -375.19032021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) : 0.6527048E+00 (-0.1158768E+00)
number of electron 674.0000014 magnetization 54.1323321
augmentation part 200.9219797 magnetization 38.2098846
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.625389 electrons x Angstroem
Tr[quadrupol] -14398.652724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011442 eV
added-field ion interaction 22.495711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15296E+01 rms(broyden)= 0.15295E+01
rms(prec ) = 0.18220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
2.1037 0.7128 0.7128 0.5938 0.3614 0.3614 0.1326 0.2101 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.13645467
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399386.68498201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03472923
PAW double counting = 62298.73551941 -60679.88708280
entropy T*S EENTRO = -0.01267273
eigenvalues EBANDS = -2485.94664006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.53971930 eV
energy without entropy = -374.52704656 energy(sigma->0) = -374.53549505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.3174923E+01 (-0.1159743E+00)
number of electron 674.0000014 magnetization 52.0952261
augmentation part 201.0155874 magnetization 36.0724295
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.615035 electrons x Angstroem
Tr[quadrupol] -14394.418689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011066 eV
added-field ion interaction 16.618140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11897E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.0700 0.8820 0.8820 0.5580 0.5580 0.3503 0.3503 0.1327 0.2160 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.25925947
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399313.17064990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89429907
PAW double counting = 62388.65520107 -60770.87406152
entropy T*S EENTRO = -0.00444414
eigenvalues EBANDS = -2552.55920088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71464183 eV
energy without entropy = -377.71019769 energy(sigma->0) = -377.71316045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.6215769E+01 (-0.1379911E+00)
number of electron 674.0000014 magnetization 49.9400405
augmentation part 200.9135008 magnetization 34.9311628
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.663831 electrons x Angstroem
Tr[quadrupol] -14393.744798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012892 eV
added-field ion interaction 37.742900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15837E+01 rms(broyden)= 0.15836E+01
rms(prec ) = 0.19582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
1.7687 1.0603 1.0603 0.7154 0.7154 0.3425 0.3425 0.3286 0.1327 0.2214
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.38219429
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399297.99163702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.76095050
PAW double counting = 62347.88048376 -60729.14686384
entropy T*S EENTRO = -0.02347065
eigenvalues EBANDS = -2592.87702248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93041043 eV
energy without entropy = -383.90693978 energy(sigma->0) = -383.92258688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) :-0.2805573E+01 (-0.1255425E+00)
number of electron 674.0000014 magnetization 47.8433660
augmentation part 200.5816044 magnetization 32.2614990
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.623777 electrons x Angstroem
Tr[quadrupol] -14394.486895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011383 eV
added-field ion interaction 26.159956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11781E+01 rms(broyden)= 0.11780E+01
rms(prec ) = 0.14820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
1.7286 1.7286 0.9249 0.7020 0.7020 0.5932 0.3433 0.3433 0.1327 0.2426
0.2089 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.80075817
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399345.03696537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14305249
PAW double counting = 62189.22907080 -60567.66685900
entropy T*S EENTRO = -0.00727605
eigenvalues EBANDS = -2538.28271912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.73598308 eV
energy without entropy = -386.72870703 energy(sigma->0) = -386.73355773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10771
total energy-change (2. order) :-0.3550868E+01 (-0.9496834E-01)
number of electron 674.0000014 magnetization 44.6986030
augmentation part 200.3644797 magnetization 29.9031092
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.627562 electrons x Angstroem
Tr[quadrupol] -14395.418786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011522 eV
added-field ion interaction 20.701445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86892E+00 rms(broyden)= 0.86890E+00
rms(prec ) = 0.10428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
1.9637 1.9637 1.0032 0.6869 0.6869 0.6911 0.3498 0.3498 0.3277 0.1327
0.2328 0.2102 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.34210905
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399377.30271330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.44467280
PAW double counting = 62179.94172513 -60557.64406327
entropy T*S EENTRO = -0.01083077
eigenvalues EBANDS = -2502.14270582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.28685119 eV
energy without entropy = -390.27602042 energy(sigma->0) = -390.28324093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.4393664E+01 (-0.1036061E+00)
number of electron 674.0000014 magnetization 41.9028477
augmentation part 200.3616006 magnetization 28.0030273
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.683819 electrons x Angstroem
Tr[quadrupol] -14395.499444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013680 eV
added-field ion interaction 20.516928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68581E+00 rms(broyden)= 0.68580E+00
rms(prec ) = 0.78939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.0912 2.0912 0.7242 0.7242 0.8863 0.8863 0.5266 0.3496 0.3496 0.3304
0.1327 0.2344 0.2108 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15543352
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399377.86501873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.26115421
PAW double counting = 62230.50886799 -60608.87152901
entropy T*S EENTRO = -0.01219503
eigenvalues EBANDS = -2501.94218330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.68051535 eV
energy without entropy = -394.66832032 energy(sigma->0) = -394.67645034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) :-0.2907308E+01 (-0.7713525E-01)
number of electron 674.0000014 magnetization 38.1334447
augmentation part 200.4301373 magnetization 25.2595683
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.723704 electrons x Angstroem
Tr[quadrupol] -14395.871868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015323 eV
added-field ion interaction 34.669246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66706E+00 rms(broyden)= 0.66705E+00
rms(prec ) = 0.75485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.2139 2.2139 1.0464 1.0464 0.7501 0.7501 0.4775 0.4775 0.3468 0.3468
0.1327 0.3001 0.2292 0.2101 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.30610973
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399366.78023156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.25943164
PAW double counting = 62231.27723856 -60610.11160665
entropy T*S EENTRO = -0.01697370
eigenvalues EBANDS = -2527.60674636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.58782335 eV
energy without entropy = -397.57084965 energy(sigma->0) = -397.58216545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.3243201E+01 (-0.1269104E+00)
number of electron 674.0000014 magnetization 35.3065767
augmentation part 200.4541507 magnetization 23.9049125
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.713224 electrons x Angstroem
Tr[quadrupol] -14396.161436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014882 eV
added-field ion interaction 36.295207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65708E+00 rms(broyden)= 0.65707E+00
rms(prec ) = 0.73868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.7311 2.0718 1.1927 1.1927 0.7278 0.7278 0.5753 0.5753 0.3471 0.3471
0.1327 0.3348 0.1865 0.2103 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.93251051
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399363.13935260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.10799163
PAW double counting = 62191.64661784 -60570.58498197
entropy T*S EENTRO = -0.01629479
eigenvalues EBANDS = -2533.86246995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.83102433 eV
energy without entropy = -400.81472954 energy(sigma->0) = -400.82559273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.2354552E+01 (-0.7149262E-01)
number of electron 674.0000014 magnetization 30.1359515
augmentation part 200.3719001 magnetization 19.7438285
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.670582 electrons x Angstroem
Tr[quadrupol] -14396.534429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013156 eV
added-field ion interaction 32.124425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61983E+00 rms(broyden)= 0.61982E+00
rms(prec ) = 0.70662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
3.9937 2.1668 1.3924 1.3924 0.7109 0.7109 0.6898 0.6898 0.3480 0.3480
0.3935 0.1327 0.2930 0.2352 0.2096 0.1861 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.76345485
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399370.68502994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.44790379
PAW double counting = 62145.45558199 -60524.17389812
entropy T*S EENTRO = -0.01367820
eigenvalues EBANDS = -2523.06486573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18557637 eV
energy without entropy = -403.17189817 energy(sigma->0) = -403.18101697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12609
total energy-change (2. order) :-0.4136301E+01 (-0.1775600E+00)
number of electron 674.0000014 magnetization 26.4756050
augmentation part 200.1627457 magnetization 18.1472655
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.502362 electrons x Angstroem
Tr[quadrupol] -14397.758767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007383 eV
added-field ion interaction 21.068042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72117E+00 rms(broyden)= 0.72116E+00
rms(prec ) = 0.87767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
4.9498 2.2867 1.4485 1.4485 0.7148 0.7148 0.7119 0.7119 0.4678 0.3478
0.3478 0.1327 0.3141 0.3141 0.2288 0.2106 0.1867 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.71284465
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399398.64642663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.45369761
PAW double counting = 62031.60900414 -60409.61211795
entropy T*S EENTRO = -0.02564173
eigenvalues EBANDS = -2485.89819200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.32187692 eV
energy without entropy = -407.29623519 energy(sigma->0) = -407.31332968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.1928879E+01 (-0.7679221E-01)
number of electron 674.0000014 magnetization 24.3561437
augmentation part 200.0423679 magnetization 17.8404564
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.335722 electrons x Angstroem
Tr[quadrupol] -14399.311614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003297 eV
added-field ion interaction 12.076160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76422E+00 rms(broyden)= 0.76421E+00
rms(prec ) = 0.93628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
5.0518 2.3143 1.4585 1.4585 0.7158 0.7158 0.7149 0.7149 0.4673 0.3478
0.3478 0.3142 0.3142 0.1327 0.2277 0.2108 0.1870 0.1908 0.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.72504843
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399426.74144292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02860191
PAW double counting = 61944.01493036 -60321.61970010
entropy T*S EENTRO = -0.02314853
eigenvalues EBANDS = -2449.72000027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25075612 eV
energy without entropy = -409.22760758 energy(sigma->0) = -409.24303994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.6989813E+00 (-0.2247813E-01)
number of electron 674.0000014 magnetization 23.7110839
augmentation part 199.9960669 magnetization 18.1451110
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.258462 electrons x Angstroem
Tr[quadrupol] -14401.096404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001954 eV
added-field ion interaction 20.093250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70040E+00 rms(broyden)= 0.70039E+00
rms(prec ) = 0.84720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
5.0606 2.3159 1.4595 1.4595 0.7154 0.7154 0.7147 0.7147 0.4633 0.3478
0.3478 0.3125 0.3125 0.1327 0.2279 0.2107 0.1870 0.1903 0.0998 0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74348127
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399444.83226652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43698020
PAW double counting = 61890.79904345 -60268.19322856
entropy T*S EENTRO = -0.02011086
eigenvalues EBANDS = -2439.96859136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94973739 eV
energy without entropy = -409.92962653 energy(sigma->0) = -409.94303377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.3166426E+00 (-0.3263097E-02)
number of electron 674.0000014 magnetization 23.3181864
augmentation part 199.9860760 magnetization 18.0599537
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.254273 electrons x Angstroem
Tr[quadrupol] -14401.709561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001892 eV
added-field ion interaction 25.078210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67982E+00 rms(broyden)= 0.67982E+00
rms(prec ) = 0.81370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
5.0762 2.3183 1.4608 1.4608 0.7143 0.7143 0.7149 0.7149 0.4639 0.3478
0.3478 0.2926 0.2926 0.3146 0.3146 0.1327 0.2277 0.2110 0.1870 0.1936
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.72850442
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399450.12521279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13518993
PAW double counting = 61878.70257727 -60256.06639857
entropy T*S EENTRO = -0.01947182
eigenvalues EBANDS = -2439.70652339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26637996 eV
energy without entropy = -410.24690814 energy(sigma->0) = -410.25988935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.2038856E+00 (-0.1108333E-02)
number of electron 674.0000014 magnetization 23.2804115
augmentation part 199.9793894 magnetization 18.2156384
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.252698 electrons x Angstroem
Tr[quadrupol] -14401.902237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001868 eV
added-field ion interaction 27.184744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67663E+00 rms(broyden)= 0.67663E+00
rms(prec ) = 0.80741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
5.0692 2.3173 1.4605 1.4605 0.7145 0.7145 0.7146 0.7146 0.2438 0.4597
0.3479 0.3479 0.2731 0.2731 0.3126 0.3126 0.1327 0.2279 0.2109 0.1870
0.1934 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.83506198
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399452.64351583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94011027
PAW double counting = 61871.77069866 -60249.12519450
entropy T*S EENTRO = -0.01879900
eigenvalues EBANDS = -2439.31358211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47026554 eV
energy without entropy = -410.45146655 energy(sigma->0) = -410.46399921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.1092652E-01 (-0.2294201E-03)
number of electron 674.0000014 magnetization 23.8911855
augmentation part 199.9784649 magnetization 18.8467711
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.262371 electrons x Angstroem
Tr[quadrupol] -14402.005327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002014 eV
added-field ion interaction 29.791037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67074E+00 rms(broyden)= 0.67074E+00
rms(prec ) = 0.79780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
5.1966 2.2661 1.1879 1.4780 1.4780 0.6919 0.6919 0.6693 0.6693 0.7006
0.7006 0.4669 0.3478 0.3478 0.3385 0.3082 0.1327 0.2304 0.2304 0.2098
0.1875 0.1855 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.44120928
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399452.77210992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92154236
PAW double counting = 61871.17176553 -60248.52731999
entropy T*S EENTRO = -0.01900595
eigenvalues EBANDS = -2441.78222836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48119206 eV
energy without entropy = -410.46218611 energy(sigma->0) = -410.47485674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14120
total energy-change (2. order) :-0.1820388E-01 (-0.2886171E-02)
number of electron 674.0000014 magnetization 25.7670108
augmentation part 199.9435615 magnetization 20.3897139
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.349859 electrons x Angstroem
Tr[quadrupol] -14402.780612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003581 eV
added-field ion interaction 40.768730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49912E+00 rms(broyden)= 0.49911E+00
rms(prec ) = 0.51568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
5.0772 3.2260 2.1918 1.4881 1.4881 0.8087 0.8087 0.7254 0.7254 0.7360
0.7360 0.4722 0.3479 0.3479 0.3679 0.1327 0.2992 0.2452 0.2452 0.2324
0.2096 0.1861 0.1883 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.41733480
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399461.66704740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84593919
PAW double counting = 61896.94085708 -60274.37578143
entropy T*S EENTRO = -0.02883708
eigenvalues EBANDS = -2443.71681610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49939594 eV
energy without entropy = -410.47055886 energy(sigma->0) = -410.48978358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15663
total energy-change (2. order) :-0.6220375E+00 (-0.6943215E-02)
number of electron 674.0000014 magnetization 28.4713145
augmentation part 199.9278061 magnetization 21.9892372
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.459314 electrons x Angstroem
Tr[quadrupol] -14403.110886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006172 eV
added-field ion interaction 53.523407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45808E+00 rms(broyden)= 0.45807E+00
rms(prec ) = 0.49004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
5.3790 5.2426 2.2228 1.4857 1.4857 0.7552 0.7552 0.7052 0.7052 0.7490
0.7490 0.4541 0.4208 0.4208 0.3480 0.3480 0.3169 0.3169 0.1327 0.2366
0.2366 0.2098 0.1860 0.1880 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.16942120
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399464.88292467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34271467
PAW double counting = 61935.99328686 -60313.49416312
entropy T*S EENTRO = -0.03078301
eigenvalues EBANDS = -2453.30394036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12143343 eV
energy without entropy = -411.09065042 energy(sigma->0) = -411.11117243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16122
total energy-change (2. order) : 0.5247028E-01 (-0.1025059E-01)
number of electron 674.0000014 magnetization 31.3620484
augmentation part 199.9341194 magnetization 23.3572640
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.493288 electrons x Angstroem
Tr[quadrupol] -14401.739461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007119 eV
added-field ion interaction 36.877208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50321E+00 rms(broyden)= 0.50320E+00
rms(prec ) = 0.57387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
6.6154 5.6862 2.2550 1.4852 1.4852 0.7260 0.7260 0.6867 0.6867 0.7229
0.7229 0.5709 0.5709 0.4623 0.3479 0.3479 0.3178 0.3178 0.1327 0.2356
0.2356 0.2100 0.1860 0.1882 0.2010 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.52227476
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399462.37785786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60685371
PAW double counting = 61973.58177472 -60351.13698651
entropy T*S EENTRO = -0.02020684
eigenvalues EBANDS = -2439.32977013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06896315 eV
energy without entropy = -411.04875631 energy(sigma->0) = -411.06222754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15854
total energy-change (2. order) : 0.2153418E+00 (-0.8887916E-02)
number of electron 674.0000014 magnetization 35.2789141
augmentation part 199.9358901 magnetization 25.9996184
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.544826 electrons x Angstroem
Tr[quadrupol] -14400.564317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008684 eV
added-field ion interaction 27.725578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55722E+00 rms(broyden)= 0.55721E+00
rms(prec ) = 0.65410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
7.9493 5.6025 2.2719 1.4865 1.4865 0.7316 0.7316 0.7088 0.7088 0.6934
0.6934 0.6192 0.6192 0.4832 0.3479 0.3479 0.3444 0.3058 0.1327 0.2363
0.2310 0.2310 0.2092 0.1881 0.1855 0.1811 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.36907981
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399456.78610053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11182488
PAW double counting = 62003.96579805 -60381.65060831
entropy T*S EENTRO = -0.00889178
eigenvalues EBANDS = -2435.93967846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85362134 eV
energy without entropy = -410.84472955 energy(sigma->0) = -410.85065741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15969
total energy-change (2. order) : 0.7617208E+00 (-0.9926386E-02)
number of electron 674.0000014 magnetization 26.2090811
augmentation part 199.9302841 magnetization 15.9200114
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.666704 electrons x Angstroem
Tr[quadrupol] -14399.257465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013004 eV
added-field ion interaction 25.971031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73527E+00 rms(broyden)= 0.73526E+00
rms(prec ) = 0.88172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
6.5877 3.9698 2.2352 1.4868 1.4868 0.9231 0.7274 0.7274 0.7136 0.7136
0.6938 0.6938 0.6100 0.6100 0.5607 0.3479 0.3479 0.3726 0.2967 0.2967
0.1327 0.2363 0.2363 0.2097 0.1866 0.1872 0.1872 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.61021270
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399444.75987867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27844411
PAW double counting = 62050.83539296 -60428.67053101
entropy T*S EENTRO = -0.00084284
eigenvalues EBANDS = -2446.46965277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09190052 eV
energy without entropy = -410.09105768 energy(sigma->0) = -410.09161958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17635
total energy-change (2. order) :-0.1363731E+01 (-0.6399115E-01)
number of electron 674.0000014 magnetization 16.0064849
augmentation part 199.9264887 magnetization 8.7789808
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.302432 electrons x Angstroem
Tr[quadrupol] -14401.719119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002676 eV
added-field ion interaction 6.366952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47243E+00 rms(broyden)= 0.47240E+00
rms(prec ) = 0.50640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0368
9.8758 2.3502 2.3502 2.1906 1.5334 1.5334 0.8546 0.8546 0.7813 0.7813
0.7629 0.7629 0.6975 0.6975 0.4452 0.4452 0.3479 0.3479 0.3354 0.3035
0.2849 0.1327 0.2353 0.2353 0.2097 0.1876 0.1859 0.1859 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.01646227
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399477.51779588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26198369
PAW double counting = 61928.81413415 -60306.39640484
entropy T*S EENTRO = -0.02504299
eigenvalues EBANDS = -2393.69392274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45563135 eV
energy without entropy = -411.43058836 energy(sigma->0) = -411.44728369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17893
total energy-change (2. order) :-0.1941067E+01 (-0.8699148E-01)
number of electron 674.0000014 magnetization 8.4442430
augmentation part 199.9321904 magnetization 5.7367025
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.152972 electrons x Angstroem
Tr[quadrupol] -14406.049863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000685 eV
added-field ion interaction -2.764033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62988E+00 rms(broyden)= 0.62984E+00
rms(prec ) = 0.65146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
12.9568 2.3356 2.3356 2.1976 1.6208 1.6208 0.9938 0.9938 0.7551 0.7551
0.7191 0.7191 0.6779 0.6779 0.4541 0.4541 0.3479 0.3479 0.3782 0.1327
0.2955 0.2955 0.2410 0.2391 0.2391 0.2097 0.1877 0.1853 0.1853 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88746844
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399520.29115152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16734940
PAW double counting = 61772.59165964 -60149.96178574
entropy T*S EENTRO = 0.00068236
eigenvalues EBANDS = -2341.87587624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39669867 eV
energy without entropy = -413.39738102 energy(sigma->0) = -413.39692612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17383
total energy-change (2. order) :-0.1492022E+01 (-0.3665716E-01)
number of electron 674.0000014 magnetization 5.0090837
augmentation part 199.9524865 magnetization 3.5898884
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.458413 electrons x Angstroem
Tr[quadrupol] -14408.707959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006148 eV
added-field ion interaction -26.063608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44398E+00 rms(broyden)= 0.44396E+00
rms(prec ) = 0.48726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
14.6963 2.2300 2.2300 2.1796 1.6656 1.6656 1.0449 1.0449 0.7449 0.7449
0.6833 0.6833 0.6396 0.6396 0.5108 0.5108 0.3479 0.3479 0.4064 0.1327
0.2963 0.2963 0.2862 0.2366 0.2366 0.2097 0.1597 0.1879 0.1879 0.1851
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.58242991
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399553.62199555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61628844
PAW double counting = 61675.79371437 -60052.99012131
entropy T*S EENTRO = 0.01472539
eigenvalues EBANDS = -2285.36871702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88872077 eV
energy without entropy = -414.90344616 energy(sigma->0) = -414.89362923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15611
total energy-change (2. order) :-0.1905193E+00 (-0.7465864E-02)
number of electron 674.0000014 magnetization 4.3290637
augmentation part 199.9601379 magnetization 3.4781423
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.599135 electrons x Angstroem
Tr[quadrupol] -14410.333689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010502 eV
added-field ion interaction -23.338912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37199E+00 rms(broyden)= 0.37198E+00
rms(prec ) = 0.43294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
15.1230 2.1832 2.1832 2.1495 1.6852 1.6852 1.0561 1.0561 0.7429 0.7429
0.6602 0.6602 0.5573 0.5573 0.5319 0.5319 0.3479 0.3479 0.3879 0.3879
0.3879 0.1327 0.2929 0.2842 0.2349 0.2349 0.2097 0.1596 0.1910 0.1882
0.1860 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.30277190
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399565.58702584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39282174
PAW double counting = 61654.55107368 -60031.77552500
entropy T*S EENTRO = 0.00742100
eigenvalues EBANDS = -2276.05573250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07924003 eV
energy without entropy = -415.08666103 energy(sigma->0) = -415.08171370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) : 0.9725624E-02 (-0.1370119E-02)
number of electron 674.0000014 magnetization 4.6857320
augmentation part 199.9731227 magnetization 4.0166607
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.612745 electrons x Angstroem
Tr[quadrupol] -14410.752000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010984 eV
added-field ion interaction -18.384464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34611E+00 rms(broyden)= 0.34611E+00
rms(prec ) = 0.40968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
16.5654 2.2365 2.2365 2.0246 1.8103 1.8103 1.2477 1.2477 0.8251 0.8251
0.7217 0.7217 0.6841 0.6841 0.6581 0.6581 0.4535 0.4535 0.3479 0.3479
0.3691 0.2999 0.2999 0.1327 0.2664 0.2355 0.2355 0.2097 0.1876 0.1855
0.1855 0.1596 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.25673770
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399563.47307846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36678853
PAW double counting = 61670.61448074 -60048.01735537
entropy T*S EENTRO = 0.00635982
eigenvalues EBANDS = -2282.90840236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06951441 eV
energy without entropy = -415.07587423 energy(sigma->0) = -415.07163435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14798
total energy-change (2. order) :-0.4229812E+00 (-0.3927303E-02)
number of electron 674.0000014 magnetization 4.2766169
augmentation part 200.0140138 magnetization 3.5926575
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.558363 electrons x Angstroem
Tr[quadrupol] -14410.366241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009121 eV
added-field ion interaction -13.420910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27702E+00 rms(broyden)= 0.27702E+00
rms(prec ) = 0.32344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
18.4370 2.2604 2.2604 2.0581 2.0581 1.7105 1.3516 1.3516 0.9184 0.9184
0.7081 0.7081 0.7124 0.7124 0.6208 0.6208 0.4891 0.4891 0.3479 0.3479
0.4130 0.1327 0.3242 0.3076 0.2946 0.2499 0.2354 0.2354 0.2097 0.1876
0.1855 0.1855 0.1596 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.22215532
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399545.80942312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79106092
PAW double counting = 61733.83434505 -60111.80174043
entropy T*S EENTRO = 0.00545871
eigenvalues EBANDS = -2304.81930702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49249558 eV
energy without entropy = -415.49795429 energy(sigma->0) = -415.49431515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14806
total energy-change (2. order) :-0.5688343E+00 (-0.3702674E-02)
number of electron 674.0000014 magnetization 3.5711221
augmentation part 200.0539555 magnetization 2.9407007
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.524104 electrons x Angstroem
Tr[quadrupol] -14410.182082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008036 eV
added-field ion interaction -11.033732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21746E+00 rms(broyden)= 0.21745E+00
rms(prec ) = 0.24433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
19.4432 2.2156 2.2156 2.2046 2.2046 1.5082 1.3694 1.3694 0.9984 0.9984
0.7177 0.7177 0.7086 0.7086 0.6300 0.6300 0.5248 0.4614 0.4614 0.3479
0.3479 0.3371 0.3059 0.3059 0.1327 0.2700 0.2350 0.2350 0.2097 0.2230
0.1876 0.1855 0.1855 0.1597 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61041757
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399530.74579976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06560920
PAW double counting = 61776.63174899 -60155.03678787
entropy T*S EENTRO = 0.00416385
eigenvalues EBANDS = -2321.67563688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06132990 eV
energy without entropy = -416.06549375 energy(sigma->0) = -416.06271785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12813
total energy-change (2. order) :-0.3685817E+00 (-0.1381457E-02)
number of electron 674.0000014 magnetization 2.7406781
augmentation part 200.0727338 magnetization 2.2400172
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.520894 electrons x Angstroem
Tr[quadrupol] -14409.439169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007938 eV
added-field ion interaction -28.061878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17886E+00 rms(broyden)= 0.17886E+00
rms(prec ) = 0.19930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
20.3734 2.3196 2.3196 2.1265 2.1265 1.4096 1.4096 1.4546 1.0647 1.0647
0.7259 0.7259 0.6973 0.6973 0.6730 0.6730 0.5845 0.3479 0.3479 0.4379
0.4379 0.4140 0.3552 0.2954 0.2954 0.1327 0.2522 0.2356 0.2356 0.2097
0.1596 0.1876 0.1855 0.1855 0.1792 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.58236965
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399523.05192865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61819348
PAW double counting = 61786.50111732 -60165.06134836
entropy T*S EENTRO = 0.00508566
eigenvalues EBANDS = -2312.10835574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42991163 eV
energy without entropy = -416.43499729 energy(sigma->0) = -416.43160685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12407
total energy-change (2. order) :-0.2173424E+00 (-0.1194642E-02)
number of electron 674.0000014 magnetization 1.7463167
augmentation part 200.0894590 magnetization 1.3885162
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.507829 electrons x Angstroem
Tr[quadrupol] -14409.602322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007545 eV
added-field ion interaction -18.266984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13855E+00 rms(broyden)= 0.13855E+00
rms(prec ) = 0.15796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
21.6923 2.5569 2.5569 2.0506 2.0506 1.5323 1.3958 1.3958 1.1416 1.1416
0.7260 0.7260 0.6779 0.6779 0.7257 0.7257 0.5706 0.5706 0.4708 0.4708
0.3479 0.3479 0.3670 0.3044 0.3044 0.1327 0.2826 0.2453 0.2357 0.2357
0.2097 0.1876 0.1855 0.1855 0.1597 0.1710 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.37765696
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399511.90086867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32924814
PAW double counting = 61790.49419562 -60169.15203546
entropy T*S EENTRO = 0.00370026
eigenvalues EBANDS = -2332.88410584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64725399 eV
energy without entropy = -416.65095425 energy(sigma->0) = -416.64848741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) :-0.2570798E+00 (-0.1509153E-02)
number of electron 674.0000014 magnetization 1.4776400
augmentation part 200.1165561 magnetization 1.3169127
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.476349 electrons x Angstroem
Tr[quadrupol] -14408.600973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006638 eV
added-field ion interaction -25.662122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12719E+00 rms(broyden)= 0.12719E+00
rms(prec ) = 0.15970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
22.1316 2.6695 2.6695 2.0542 2.0542 1.6302 1.3874 1.3874 1.1740 1.1740
0.7205 0.7205 0.6767 0.6767 0.7285 0.7285 0.6072 0.6072 0.4845 0.4845
0.3479 0.3479 0.4135 0.1327 0.3221 0.3141 0.3002 0.2715 0.2414 0.2360
0.2360 0.2097 0.1876 0.1855 0.1855 0.1596 0.1702 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.98342586
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399491.39244571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98519053
PAW double counting = 61793.09017049 -60171.83582653
entropy T*S EENTRO = 0.00211582
eigenvalues EBANDS = -2345.82191927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90433383 eV
energy without entropy = -416.90644964 energy(sigma->0) = -416.90503910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) :-0.1644984E+00 (-0.8407964E-03)
number of electron 674.0000014 magnetization 1.5647927
augmentation part 200.1309115 magnetization 1.4689086
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.421353 electrons x Angstroem
Tr[quadrupol] -14407.716015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005194 eV
added-field ion interaction -25.213667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10713E+00 rms(broyden)= 0.10713E+00
rms(prec ) = 0.14161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
22.2525 2.7443 2.7443 2.0631 2.0631 1.7476 1.4471 1.4471 1.2093 1.2093
0.7043 0.7043 0.6999 0.6999 0.7424 0.7424 0.7020 0.7020 0.5295 0.3479
0.3479 0.4403 0.4403 0.3671 0.3671 0.2962 0.2962 0.1327 0.2677 0.2436
0.2354 0.2354 0.2097 0.1876 0.1855 0.1855 0.1597 0.1701 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.43332464
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399470.24707084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75917993
PAW double counting = 61802.50769047 -60181.31348625
entropy T*S EENTRO = 0.00155880
eigenvalues EBANDS = -2367.29498402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06883227 eV
energy without entropy = -417.07039107 energy(sigma->0) = -417.06935187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12333
total energy-change (2. order) :-0.1645065E+00 (-0.1119780E-02)
number of electron 674.0000014 magnetization 1.4886859
augmentation part 200.1419228 magnetization 1.3738273
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.332961 electrons x Angstroem
Tr[quadrupol] -14406.702692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003243 eV
added-field ion interaction -19.924338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72012E-01 rms(broyden)= 0.72007E-01
rms(prec ) = 0.88743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
22.4756 3.3456 2.3124 2.3124 2.0626 2.0626 1.3937 1.3937 1.2295 1.2295
0.9209 0.9209 0.7137 0.7137 0.6937 0.6937 0.6830 0.6830 0.5620 0.5620
0.4374 0.4374 0.3479 0.3479 0.3579 0.1327 0.3050 0.3050 0.2930 0.2581
0.2357 0.2357 0.2407 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.72460488
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399443.31731691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53803381
PAW double counting = 61816.83583555 -60195.69089829
entropy T*S EENTRO = 0.00159317
eigenvalues EBANDS = -2399.41014597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23333876 eV
energy without entropy = -417.23493193 energy(sigma->0) = -417.23386982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13684
total energy-change (2. order) :-0.1849011E+00 (-0.2512135E-02)
number of electron 674.0000014 magnetization 1.2890560
augmentation part 200.1621100 magnetization 1.1471945
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.191092 electrons x Angstroem
Tr[quadrupol] -14405.228697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001068 eV
added-field ion interaction -10.294619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80130E-01 rms(broyden)= 0.80118E-01
rms(prec ) = 0.96750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
22.5616 3.6688 2.5545 2.5545 2.0555 2.0555 1.5144 1.5144 1.0575 1.0575
1.0305 1.0170 0.7157 0.7157 0.6892 0.6892 0.6492 0.6492 0.6254 0.6254
0.4417 0.4417 0.3479 0.3479 0.3693 0.3491 0.1327 0.3005 0.3005 0.2812
0.2356 0.2356 0.2448 0.2448 0.2097 0.1876 0.1855 0.1855 0.1596 0.1701
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.35649881
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399402.35738817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28267540
PAW double counting = 61831.07198059 -60209.97054636
entropy T*S EENTRO = 0.00175514
eigenvalues EBANDS = -2449.88817024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41823985 eV
energy without entropy = -417.41999498 energy(sigma->0) = -417.41882489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12714
total energy-change (2. order) :-0.4011198E-01 (-0.1465187E-02)
number of electron 674.0000014 magnetization 1.1977424
augmentation part 200.1754385 magnetization 1.0421794
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.098935 electrons x Angstroem
Tr[quadrupol] -14404.273624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -4.149150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12662E+00 rms(broyden)= 0.12662E+00
rms(prec ) = 0.17398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
22.4694 3.7431 2.6894 2.6894 2.0472 2.0472 1.5778 1.5778 1.0529 1.0529
1.0234 1.0234 0.7148 0.7148 0.6882 0.6882 0.6486 0.6486 0.6864 0.6864
0.4807 0.4744 0.4744 0.3479 0.3479 0.3683 0.3454 0.1327 0.2990 0.2990
0.2765 0.2476 0.2357 0.2357 0.2390 0.2097 0.1876 0.1855 0.1855 0.1596
0.1701 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50274979
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399376.80096197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21502197
PAW double counting = 61836.96920210 -60215.90078135
entropy T*S EENTRO = 0.00167492
eigenvalues EBANDS = -2481.53021228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45835183 eV
energy without entropy = -417.46002675 energy(sigma->0) = -417.45891013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) : 0.1034569E+00 (-0.6303105E-03)
number of electron 674.0000014 magnetization 0.9210221
augmentation part 200.1759122 magnetization 0.7586045
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.066112 electrons x Angstroem
Tr[quadrupol] -14403.740874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.378084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12642E+00 rms(broyden)= 0.12641E+00
rms(prec ) = 0.17634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
22.4708 4.2813 2.7305 2.7305 2.0467 2.0467 1.6072 1.6072 1.1465 1.1465
1.0222 1.0222 0.7658 0.7658 0.7146 0.7146 0.7424 0.7424 0.6909 0.6909
0.5351 0.5089 0.4425 0.4425 0.3479 0.3479 0.3551 0.3346 0.1327 0.2988
0.2988 0.2765 0.2357 0.2357 0.2441 0.2401 0.2097 0.1876 0.1855 0.1855
0.1596 0.1701 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27397445
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399365.33363669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30657788
PAW double counting = 61841.52277529 -60220.47683566
entropy T*S EENTRO = 0.00166736
eigenvalues EBANDS = -2494.73437251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35489490 eV
energy without entropy = -417.35656226 energy(sigma->0) = -417.35545069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.8821275E-01 (-0.7111145E-03)
number of electron 674.0000014 magnetization 0.4052274
augmentation part 200.1777972 magnetization 0.2760637
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.031662 electrons x Angstroem
Tr[quadrupol] -14402.959378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.044434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10774E+00 rms(broyden)= 0.10774E+00
rms(prec ) = 0.15204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
22.8437 4.9978 2.5805 2.5805 2.0548 2.0548 1.4932 1.4932 1.3035 1.2098
1.2098 1.0380 1.0380 0.7151 0.7151 0.6895 0.6895 0.7352 0.7352 0.7021
0.7021 0.5662 0.4477 0.4477 0.3479 0.3479 0.3729 0.1327 0.3534 0.3057
0.3014 0.3014 0.2723 0.2357 0.2357 0.2445 0.2396 0.2097 0.1876 0.1855
0.1855 0.1596 0.1701 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60772289
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399349.27453270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18411859
PAW double counting = 61846.33479551 -60225.31729933
entropy T*S EENTRO = 0.00158445
eigenvalues EBANDS = -2512.06445207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44310765 eV
energy without entropy = -417.44469211 energy(sigma->0) = -417.44363580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.1190114E+00 (-0.3852165E-03)
number of electron 674.0000014 magnetization -0.5384099
augmentation part 200.1892817 magnetization -0.5734558
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.012020 electrons x Angstroem
Tr[quadrupol] -14402.243122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.360629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73952E-01 rms(broyden)= 0.73951E-01
rms(prec ) = 0.10388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
23.6009 3.4301 2.6510 1.9861 1.9861 1.6462 1.4837 1.4837 1.0710 1.0710
0.9945 0.8052 0.8052 0.6445 0.6445 0.7067 0.7067 0.3255 0.3255 0.5823
0.4615 0.4615 0.3868 0.3868 0.3489 0.3013 0.3013 0.2983 0.1689 0.1689
0.1651 0.1786 0.2066 0.1906 0.1879 0.2720 0.2371 0.2371 0.2449 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29155229
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399333.58150804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01291741
PAW double counting = 61847.70097532 -60226.72335726
entropy T*S EENTRO = 0.00135760
eigenvalues EBANDS = -2528.34901137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56211904 eV
energy without entropy = -417.56347665 energy(sigma->0) = -417.56257158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) :-0.3631541E-01 (-0.6765494E-03)
number of electron 674.0000014 magnetization -0.4869000
augmentation part 200.1928447 magnetization -0.3133125
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.075209 electrons x Angstroem
Tr[quadrupol] -14402.552038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -2.480919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61513E-01 rms(broyden)= 0.61508E-01
rms(prec ) = 0.62670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
23.5828 3.4505 2.7249 1.9716 1.9716 2.0121 1.4324 1.4324 1.0662 1.0662
1.0595 0.8082 0.8082 0.6503 0.6503 0.6897 0.6897 0.5969 0.3342 0.3342
0.4910 0.4299 0.3841 0.3841 0.3539 0.3393 0.2968 0.2947 0.2947 0.1687
0.1687 0.1651 0.1780 0.1901 0.1879 0.2109 0.2669 0.2370 0.2370 0.2392
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17110175
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399339.27607930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95230937
PAW double counting = 61831.83857384 -60210.82551869
entropy T*S EENTRO = 0.00187585
eigenvalues EBANDS = -2520.54565226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59843446 eV
energy without entropy = -417.60031030 energy(sigma->0) = -417.59905974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) :-0.5345364E-02 (-0.9714638E-04)
number of electron 674.0000014 magnetization -0.2897217
augmentation part 200.1912906 magnetization -0.1252790
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.057840 electrons x Angstroem
Tr[quadrupol] -14402.128436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -2.080541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50936E-01 rms(broyden)= 0.50936E-01
rms(prec ) = 0.52018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
23.5105 3.5542 2.9985 2.0028 2.0028 2.2928 1.4039 1.4039 1.0980 1.0980
0.9940 0.8379 0.8379 0.8339 0.8339 0.5783 0.5783 0.6221 0.6221 0.3329
0.3329 0.5111 0.5111 0.3824 0.3824 0.3582 0.3270 0.2993 0.2993 0.2920
0.1679 0.1679 0.1650 0.1775 0.1901 0.1879 0.2132 0.2704 0.2389 0.2389
0.2389 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57154727
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399331.99455185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93791563
PAW double counting = 61835.98555123 -60214.98493618
entropy T*S EENTRO = 0.00192838
eigenvalues EBANDS = -2528.20618931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60377982 eV
energy without entropy = -417.60570821 energy(sigma->0) = -417.60442262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.2088138E-01 (-0.1305342E-03)
number of electron 674.0000014 magnetization -0.2107426
augmentation part 200.1865658 magnetization -0.0864469
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.038239 electrons x Angstroem
Tr[quadrupol] -14401.594024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.375475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36173E-01 rms(broyden)= 0.36173E-01
rms(prec ) = 0.37006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
23.5251 4.9057 3.1427 2.0098 2.0098 2.1151 1.3175 1.3175 1.1158 1.1158
1.3267 1.3047 0.8238 0.8238 0.5829 0.5829 0.7141 0.6554 0.6554 0.5185
0.5185 0.3151 0.3151 0.4300 0.3815 0.3815 0.3452 0.3065 0.2995 0.2995
0.1686 0.1686 0.1650 0.1767 0.1880 0.1896 0.2741 0.2408 0.2408 0.2186
0.2458 0.2458 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27666853
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399323.24786833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91504271
PAW double counting = 61843.10674047 -60222.12701784
entropy T*S EENTRO = 0.00161178
eigenvalues EBANDS = -2537.63479352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62466120 eV
energy without entropy = -417.62627298 energy(sigma->0) = -417.62519846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11170
total energy-change (2. order) :-0.6173359E-01 (-0.1201951E-03)
number of electron 674.0000014 magnetization -0.2588300
augmentation part 200.1840992 magnetization -0.1603117
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.017736 electrons x Angstroem
Tr[quadrupol] -14401.047968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.637985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24861E-01 rms(broyden)= 0.24861E-01
rms(prec ) = 0.25173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
23.5947 6.3031 3.0709 2.0057 2.0057 1.8082 1.8082 1.4297 1.4297 1.0932
1.0932 1.1444 0.8185 0.8185 0.5967 0.5967 0.7325 0.6834 0.6834 0.5979
0.5416 0.3091 0.3091 0.4799 0.3951 0.3780 0.3475 0.3475 0.2976 0.2976
0.2960 0.1690 0.1690 0.1650 0.1768 0.1895 0.1880 0.2193 0.2668 0.2469
0.2469 0.2496 0.2444 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01419148
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399313.60095056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85067200
PAW double counting = 61847.34445898 -60226.37127000
entropy T*S EENTRO = 0.00146998
eigenvalues EBANDS = -2548.00992168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68639479 eV
energy without entropy = -417.68786477 energy(sigma->0) = -417.68688478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.4615433E-01 (-0.3386733E-04)
number of electron 674.0000014 magnetization -0.2944044
augmentation part 200.1860183 magnetization -0.1956326
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.010294 electrons x Angstroem
Tr[quadrupol] -14400.878858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.370278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24010E-01 rms(broyden)= 0.24010E-01
rms(prec ) = 0.25452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
19.9743 4.9969 2.2126 2.2126 2.5211 1.9763 1.4433 1.1097 1.1097 0.9396
0.9396 0.8721 0.8261 0.8261 0.6546 0.6546 0.2806 0.2806 0.5845 0.5845
0.4481 0.4481 0.4216 0.3768 0.3720 0.1654 0.1680 0.1724 0.1834 0.1868
0.2061 0.3345 0.3062 0.2986 0.2986 0.2731 0.2389 0.2439 0.2463 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28190529
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399309.84991532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80026127
PAW double counting = 61846.46751074 -60225.48802989
entropy T*S EENTRO = 0.00146489
eigenvalues EBANDS = -2552.03070111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73254912 eV
energy without entropy = -417.73401401 energy(sigma->0) = -417.73303742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.2427855E-01 (-0.2903712E-04)
number of electron 674.0000014 magnetization -0.0965570
augmentation part 200.1881087 magnetization 0.0009033
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.013679 electrons x Angstroem
Tr[quadrupol] -14400.821989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.492028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22484E-01 rms(broyden)= 0.22484E-01
rms(prec ) = 0.22797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
19.6913 6.0211 2.1950 2.1950 2.5208 1.8845 1.8845 1.4386 1.1156 1.1156
0.8764 0.8764 0.8201 0.8201 0.6682 0.6682 0.2809 0.2809 0.5952 0.5952
0.5471 0.4290 0.4065 0.4065 0.3742 0.3588 0.1651 0.1677 0.1721 0.1825
0.1871 0.2066 0.3019 0.3019 0.2899 0.2899 0.2745 0.2394 0.2435 0.2435
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16015218
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.55563258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77422402
PAW double counting = 61842.38426745 -60221.38163673
entropy T*S EENTRO = 0.00151387
eigenvalues EBANDS = -2553.22467087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75682767 eV
energy without entropy = -417.75834154 energy(sigma->0) = -417.75733229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.4698566E-01 (-0.4850303E-04)
number of electron 674.0000014 magnetization -0.0503261
augmentation part 200.1850910 magnetization -0.0057016
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.006459 electrons x Angstroem
Tr[quadrupol] -14400.569190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.232340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10894E-01 rms(broyden)= 0.10894E-01
rms(prec ) = 0.11504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
19.6630 6.7413 2.2067 2.2067 2.5340 2.0749 2.0749 1.4423 1.1691 1.1691
0.8882 0.8882 0.8016 0.8016 0.6917 0.6917 0.2897 0.2897 0.6060 0.6060
0.5337 0.4641 0.4641 0.3857 0.3857 0.3755 0.3573 0.1652 0.1675 0.1723
0.1826 0.1868 0.2048 0.3033 0.3003 0.2837 0.2837 0.2753 0.2386 0.2441
0.2441 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41984453
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399305.00118755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73189883
PAW double counting = 61844.12025814 -60223.11583285
entropy T*S EENTRO = 0.00138063
eigenvalues EBANDS = -2557.04513005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80381332 eV
energy without entropy = -417.80519396 energy(sigma->0) = -417.80427353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.2739515E-01 (-0.1461588E-04)
number of electron 674.0000014 magnetization -0.1212838
augmentation part 200.1842551 magnetization -0.0946152
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.006333 electrons x Angstroem
Tr[quadrupol] -14400.483973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.227811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92506E-02 rms(broyden)= 0.92503E-02
rms(prec ) = 0.11075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
20.5126 6.9914 2.1045 2.1045 2.5822 2.2171 2.2171 1.4429 1.1726 1.1726
0.9315 0.9315 0.9939 0.7421 0.7421 0.6951 0.6951 0.3031 0.3031 0.5550
0.5123 0.5123 0.4977 0.4101 0.4101 0.3732 0.3701 0.3409 0.1653 0.1678
0.1726 0.1827 0.1867 0.2054 0.3030 0.3009 0.2901 0.2761 0.2761 0.2386
0.2441 0.2441 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42437390
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399303.98419399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70761885
PAW double counting = 61844.42411499 -60223.42040230
entropy T*S EENTRO = 0.00131461
eigenvalues EBANDS = -2558.06898954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83120847 eV
energy without entropy = -417.83252308 energy(sigma->0) = -417.83164668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) :-0.1980403E-01 (-0.1489038E-04)
number of electron 674.0000014 magnetization -0.1352312
augmentation part 200.1853741 magnetization -0.0996653
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.013832 electrons x Angstroem
Tr[quadrupol] -14400.455077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.538824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84517E-02 rms(broyden)= 0.84515E-02
rms(prec ) = 0.86475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
20.7163 7.1642 2.1399 2.1399 2.5819 2.2580 2.2580 1.5965 1.3696 1.1730
1.1730 0.8507 0.8507 0.6919 0.6919 0.7480 0.7480 0.6550 0.6550 0.2917
0.2917 0.5528 0.4988 0.4988 0.3863 0.3863 0.3738 0.3658 0.1653 0.1679
0.1729 0.1828 0.1868 0.2056 0.3113 0.3113 0.3014 0.2916 0.2712 0.2712
0.2386 0.2441 0.2441 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11335592
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399303.87010137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68638759
PAW double counting = 61843.14918907 -60222.14981815
entropy T*S EENTRO = 0.00136407
eigenvalues EBANDS = -2557.86634463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85101250 eV
energy without entropy = -417.85237658 energy(sigma->0) = -417.85146719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9007
total energy-change (2. order) :-0.4812025E-02 (-0.7616251E-05)
number of electron 674.0000014 magnetization -0.0607024
augmentation part 200.1860113 magnetization -0.0233705
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019959 electrons x Angstroem
Tr[quadrupol] -14400.462116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.777481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83321E-02 rms(broyden)= 0.83320E-02
rms(prec ) = 0.86713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
13.6950 8.0435 2.5791 2.5791 1.9932 1.3995 1.3995 1.4752 1.0717 1.0717
0.8471 0.8471 0.6421 0.6421 0.7096 0.7096 0.2564 0.2564 0.5904 0.5904
0.5633 0.4349 0.3953 0.3700 0.3700 0.3640 0.1650 0.1670 0.1741 0.1872
0.1821 0.3162 0.3089 0.2981 0.2712 0.2676 0.2557 0.2396 0.2451 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87469326
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399304.36448699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68072895
PAW double counting = 61842.49190338 -60221.49622958
entropy T*S EENTRO = 0.00137402
eigenvalues EBANDS = -2557.12876256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85582453 eV
energy without entropy = -417.85719854 energy(sigma->0) = -417.85628253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9289
total energy-change (2. order) :-0.2105141E-02 (-0.5731358E-05)
number of electron 674.0000014 magnetization -0.0586862
augmentation part 200.1852863 magnetization -0.0402531
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.020532 electrons x Angstroem
Tr[quadrupol] -14400.446877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.799804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47521E-02 rms(broyden)= 0.47519E-02
rms(prec ) = 0.52680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
13.5433 8.6429 2.7388 2.7388 1.9755 1.4170 1.4170 1.7608 1.1190 1.1190
0.8571 0.8571 0.6756 0.6756 0.7751 0.6954 0.2671 0.2671 0.5840 0.5840
0.5732 0.4534 0.3949 0.3742 0.3742 0.3712 0.1653 0.1668 0.1873 0.1785
0.1785 0.3264 0.3162 0.2991 0.2840 0.2566 0.2566 0.2710 0.2459 0.2392
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85236927
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399304.59230899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68083274
PAW double counting = 61843.17369169 -60222.18124725
entropy T*S EENTRO = 0.00132448
eigenvalues EBANDS = -2556.87754661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85792967 eV
energy without entropy = -417.85925415 energy(sigma->0) = -417.85837116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7875
total energy-change (2. order) :-0.1460481E-02 (-0.3846143E-05)
number of electron 674.0000014 magnetization -0.0172324
augmentation part 200.1850854 magnetization -0.0002159
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.024697 electrons x Angstroem
Tr[quadrupol] -14400.474536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.962070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40670E-02 rms(broyden)= 0.40669E-02
rms(prec ) = 0.44715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
13.7351 9.7708 2.8689 2.8689 1.9033 1.9033 1.3927 1.3927 1.1288 1.1288
0.8534 0.8534 0.9652 0.6549 0.6549 0.6617 0.6617 0.6009 0.6009 0.2577
0.2577 0.5212 0.4393 0.3758 0.3746 0.3627 0.3627 0.1667 0.1652 0.1804
0.1804 0.1871 0.3179 0.2993 0.2686 0.2686 0.2840 0.2709 0.2558 0.2465
0.2388 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69009789
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399305.45308557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68021314
PAW double counting = 61842.89939936 -60221.90837833
entropy T*S EENTRO = 0.00132473
eigenvalues EBANDS = -2555.85391636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85939015 eV
energy without entropy = -417.86071488 energy(sigma->0) = -417.85983172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7652
total energy-change (2. order) :-0.1047217E-02 (-0.3038315E-05)
number of electron 674.0000014 magnetization 0.0116111
augmentation part 200.1845520 magnetization 0.0179671
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.026586 electrons x Angstroem
Tr[quadrupol] -14400.460755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.432268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33360E-02 rms(broyden)= 0.33359E-02
rms(prec ) = 0.42164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
13.6795 10.2081 2.9192 2.9192 1.9475 1.9475 1.4632 1.4632 1.2985 1.0790
1.0790 0.8606 0.8606 0.6515 0.6515 0.6818 0.6818 0.5973 0.5973 0.5218
0.2512 0.2512 0.4383 0.3844 0.3844 0.3759 0.3624 0.3476 0.1667 0.1652
0.1808 0.1808 0.1872 0.3152 0.2979 0.2802 0.2658 0.2658 0.2662 0.2662
0.2462 0.2389 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21989737
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399306.00274421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68183147
PAW double counting = 61843.04170961 -60222.05004515
entropy T*S EENTRO = 0.00130114
eigenvalues EBANDS = -2554.83734259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86043736 eV
energy without entropy = -417.86173850 energy(sigma->0) = -417.86087108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6922
total energy-change (2. order) :-0.4488357E-03 (-0.1547341E-05)
number of electron 674.0000014 magnetization -0.0078247
augmentation part 200.1843577 magnetization -0.0088393
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.027480 electrons x Angstroem
Tr[quadrupol] -14400.465872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.398413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24856E-02 rms(broyden)= 0.24854E-02
rms(prec ) = 0.32911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
14.1627 10.4842 3.3997 2.7556 2.1584 1.4132 1.4132 1.8404 1.5424 1.1321
1.1321 0.8591 0.8591 0.7934 0.7934 0.6322 0.6322 0.6363 0.6111 0.6111
0.2397 0.2397 0.5216 0.4311 0.3795 0.3795 0.3800 0.1673 0.1652 0.1802
0.1802 0.1870 0.3567 0.3171 0.2948 0.2948 0.2984 0.2737 0.2651 0.2651
0.2459 0.2459 0.2393 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25375100
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399306.28847714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68319777
PAW double counting = 61843.05953249 -60222.06586839
entropy T*S EENTRO = 0.00130929
eigenvalues EBANDS = -2554.58928622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86088620 eV
energy without entropy = -417.86219549 energy(sigma->0) = -417.86132263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6703
total energy-change (2. order) :-0.3145620E-03 (-0.8524253E-06)
number of electron 674.0000014 magnetization -0.0106849
augmentation part 200.1847065 magnetization -0.0082690
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.029218 electrons x Angstroem
Tr[quadrupol] -14400.483577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.399690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12074E-02 rms(broyden)= 0.12071E-02
rms(prec ) = 0.13852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
9.5888 10.0243 3.3905 2.5537 1.6445 1.6445 1.3839 1.3839 0.9397 0.9397
1.1454 0.8423 0.8423 0.6367 0.6367 0.6196 0.6196 0.5307 0.5307 0.5799
0.5488 0.1842 0.1842 0.4226 0.3860 0.1688 0.1650 0.1865 0.1865 0.3584
0.3182 0.3182 0.2925 0.2831 0.2713 0.2595 0.2388 0.2391 0.2482 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25247103
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399306.61859636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68283411
PAW double counting = 61842.64200543 -60221.64625757
entropy T*S EENTRO = 0.00130606
eigenvalues EBANDS = -2554.25991845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86120076 eV
energy without entropy = -417.86250682 energy(sigma->0) = -417.86163611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5609
total energy-change (2. order) :-0.1549846E-03 (-0.2817781E-06)
number of electron 674.0000014 magnetization -0.0152021
augmentation part 200.1846681 magnetization -0.0127628
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.030058 electrons x Angstroem
Tr[quadrupol] -14400.492612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.439924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11317E-02 rms(broyden)= 0.11314E-02
rms(prec ) = 0.12869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
10.2939 10.0356 3.6315 2.5075 1.8078 1.8078 1.4649 0.9662 0.9662 1.1936
1.1936 0.8344 0.8344 0.6476 0.6476 0.6482 0.6070 0.6070 0.5709 0.5167
0.5167 0.1946 0.1946 0.4219 0.3863 0.1649 0.1690 0.1856 0.1856 0.3591
0.3256 0.3134 0.3134 0.2915 0.2767 0.2713 0.2589 0.2375 0.2394 0.2477
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21223527
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399306.86767666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68315214
PAW double counting = 61842.57810634 -60221.58154504
entropy T*S EENTRO = 0.00130703
eigenvalues EBANDS = -2553.97188983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86135575 eV
energy without entropy = -417.86266277 energy(sigma->0) = -417.86179142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5020
total energy-change (2. order) :-0.1225346E-03 (-0.2284549E-06)
number of electron 674.0000014 magnetization -0.0023868
augmentation part 200.1847590 magnetization 0.0008341
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.030790 electrons x Angstroem
Tr[quadrupol] -14400.500445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.475026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97690E-03 rms(broyden)= 0.97660E-03
rms(prec ) = 0.10286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
10.2146 10.0133 3.9064 2.4689 2.1293 1.8056 1.4708 1.2130 1.2130 1.0225
1.0225 0.7793 0.7793 0.6405 0.6405 0.6907 0.6907 0.5376 0.5376 0.6057
0.5762 0.2039 0.2039 0.4227 0.3909 0.3697 0.3697 0.1648 0.1690 0.1894
0.1894 0.1862 0.3202 0.3202 0.2949 0.2822 0.2716 0.2602 0.2394 0.2421
0.2482 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17713241
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399307.07144148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68314811
PAW double counting = 61842.49120780 -60221.49402784
entropy T*S EENTRO = 0.00130149
eigenvalues EBANDS = -2553.73375377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86147828 eV
energy without entropy = -417.86277978 energy(sigma->0) = -417.86191211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.1594178E-03 (-0.2593620E-06)
number of electron 674.0000014 magnetization 0.0050262
augmentation part 200.1845684 magnetization 0.0051892
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.031330 electrons x Angstroem
Tr[quadrupol] -14400.510685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.500850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45025E-03 rms(broyden)= 0.44962E-03
rms(prec ) = 0.50540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
10.2892 10.0396 4.3125 2.3087 2.3087 1.7713 1.4406 1.3073 1.3073 1.0370
1.0370 0.9388 0.7704 0.7704 0.6212 0.6212 0.6622 0.6622 0.6244 0.5766
0.5322 0.5322 0.2000 0.2000 0.4182 0.3840 0.3675 0.1647 0.1690 0.1788
0.1852 0.1852 0.3194 0.3194 0.3071 0.2899 0.2789 0.2709 0.2569 0.2475
0.2462 0.2391 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15130762
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399307.40973804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68399900
PAW double counting = 61842.56982041 -60221.57192155
entropy T*S EENTRO = 0.00130635
eigenvalues EBANDS = -2553.37136649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86163770 eV
energy without entropy = -417.86294405 energy(sigma->0) = -417.86207315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.1154283E-03 (-0.1747696E-06)
number of electron 674.0000014 magnetization 0.0054311
augmentation part 200.1845583 magnetization 0.0037274
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.031842 electrons x Angstroem
Tr[quadrupol] -14400.521959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.525388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47860E-03 rms(broyden)= 0.47802E-03
rms(prec ) = 0.54550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
10.3540 10.3540 4.6603 2.2916 2.2916 1.8835 1.8835 1.4008 1.0751 1.0751
1.0507 1.0507 0.7610 0.7610 0.7891 0.7891 0.5741 0.5741 0.5654 0.5654
0.6199 0.5829 0.1961 0.1961 0.4614 0.4123 0.3847 0.3669 0.1647 0.1690
0.1746 0.1879 0.1835 0.3201 0.3175 0.3073 0.2902 0.2773 0.2706 0.2602
0.2391 0.2416 0.2458 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12676797
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399307.72987506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68458229
PAW double counting = 61842.62696920 -60221.62914480
entropy T*S EENTRO = 0.00130611
eigenvalues EBANDS = -2553.02731384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86175313 eV
energy without entropy = -417.86305924 energy(sigma->0) = -417.86218850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) :-0.6022400E-04 (-0.8986847E-07)
number of electron 674.0000014 magnetization -0.0013443
augmentation part 200.1845489 magnetization -0.0030473
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.032049 electrons x Angstroem
Tr[quadrupol] -14400.530560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.535324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36866E-03 rms(broyden)= 0.36792E-03
rms(prec ) = 0.41971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
7.4598 6.7802 2.8259 2.8259 2.0278 2.0278 1.5858 1.4026 1.4026 0.9047
0.9047 1.0226 0.6926 0.6926 0.5584 0.5584 0.7228 0.6669 0.5984 0.5218
0.4554 0.1116 0.3869 0.3869 0.3682 0.3430 0.1885 0.1647 0.1693 0.1738
0.3160 0.2951 0.2892 0.2773 0.2729 0.2390 0.2411 0.2487 0.2476 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11683207
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399307.94441850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68489326
PAW double counting = 61842.62233388 -60221.62446807
entropy T*S EENTRO = 0.00130742
eigenvalues EBANDS = -2552.80324842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86181335 eV
energy without entropy = -417.86312077 energy(sigma->0) = -417.86224916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.1054938E-04 (-0.1167723E-06)
number of electron 674.0000014 magnetization 0.0011633
augmentation part 200.1846531 magnetization 0.0010997
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.032127 electrons x Angstroem
Tr[quadrupol] -14400.534370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.539032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20084E-03 rms(broyden)= 0.19949E-03
rms(prec ) = 0.22391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
7.8264 7.0161 3.2621 2.7839 2.0570 2.0570 1.6931 1.3931 1.3931 0.8781
0.8781 1.0316 0.8123 0.5721 0.5721 0.6947 0.6947 0.6806 0.6072 0.5432
0.4518 0.1137 0.4081 0.3905 0.1646 0.1693 0.1737 0.1887 0.3680 0.3614
0.3229 0.3102 0.2895 0.2895 0.2728 0.2646 0.2591 0.2482 0.2466 0.2385
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11312352
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.00711370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68463369
PAW double counting = 61842.55707460 -60221.55944744
entropy T*S EENTRO = 0.00130560
eigenvalues EBANDS = -2552.73635517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86182390 eV
energy without entropy = -417.86312951 energy(sigma->0) = -417.86225910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2977
total energy-change (2. order) :-0.4520827E-04 (-0.3998281E-07)
number of electron 674.0000014 magnetization 0.0006019
augmentation part 200.1846271 magnetization 0.0000648
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.032359 electrons x Angstroem
Tr[quadrupol] -14400.542073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.550160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15432E-03 rms(broyden)= 0.15256E-03
rms(prec ) = 0.17038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
8.5806 7.0998 3.2552 3.2552 2.1862 1.8105 1.6505 1.4677 1.4677 1.3364
0.8768 0.8768 0.9517 0.7221 0.7221 0.5714 0.5714 0.6782 0.6195 0.6195
0.5422 0.4629 0.1172 0.4004 0.3820 0.1647 0.1693 0.1738 0.1887 0.3637
0.3427 0.3212 0.3044 0.2273 0.2842 0.2842 0.2729 0.2620 0.2403 0.2432
0.2491 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10199492
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.19049118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68489099
PAW double counting = 61842.55379694 -60221.55614353
entropy T*S EENTRO = 0.00130866
eigenvalues EBANDS = -2552.54218091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86186911 eV
energy without entropy = -417.86317777 energy(sigma->0) = -417.86230533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3486
total energy-change (2. order) :-0.1977404E-04 (-0.6531138E-07)
number of electron 674.0000014 magnetization 0.0014960
augmentation part 200.1846520 magnetization 0.0011693
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.032426 electrons x Angstroem
Tr[quadrupol] -14400.540493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.650123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13635E-03 rms(broyden)= 0.13436E-03
rms(prec ) = 0.16939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
8.8313 7.2187 3.9469 3.0843 2.2536 1.8333 1.6857 1.6857 1.3565 1.3565
0.8507 0.8507 0.9806 0.5795 0.5795 0.7185 0.7185 0.6945 0.6592 0.5877
0.5877 0.5830 0.0899 0.4588 0.3844 0.3844 0.3621 0.1646 0.1695 0.1735
0.1871 0.1988 0.3322 0.3192 0.3009 0.2846 0.2752 0.2712 0.2359 0.2610
0.2424 0.2487 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00203207
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.25574574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68486531
PAW double counting = 61842.52670756 -60221.52911093
entropy T*S EENTRO = 0.00130757
eigenvalues EBANDS = -2552.37689973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86188888 eV
energy without entropy = -417.86319645 energy(sigma->0) = -417.86232474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2938
total energy-change (2. order) :-0.1749951E-04 (-0.3214931E-07)
number of electron 674.0000014 magnetization 0.0008276
augmentation part 200.1846454 magnetization 0.0002773
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.032456 electrons x Angstroem
Tr[quadrupol] -14400.544484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.651658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12989E-03 rms(broyden)= 0.12779E-03
rms(prec ) = 0.15275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
8.8342 7.2079 4.5140 3.0922 2.5822 1.8693 1.8693 1.7840 1.3625 1.3625
1.1093 0.8262 0.8262 0.8153 0.7119 0.7119 0.5651 0.5651 0.7099 0.6617
0.6285 0.6285 0.5235 0.0796 0.4239 0.3850 0.3850 0.3604 0.1647 0.1696
0.1740 0.1885 0.1993 0.3320 0.3190 0.3018 0.2841 0.2752 0.2707 0.2358
0.2608 0.2422 0.2489 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00049747
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.34497302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68497622
PAW double counting = 61842.51140063 -60221.51382293
entropy T*S EENTRO = 0.00130817
eigenvalues EBANDS = -2552.28624792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86190638 eV
energy without entropy = -417.86321455 energy(sigma->0) = -417.86234244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.1145470E-04 (-0.3525226E-07)
number of electron 674.0000014 magnetization 0.0003968
augmentation part 200.1846593 magnetization -0.0000017
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.032172 electrons x Angstroem
Tr[quadrupol] -14400.586343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.869293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34985E-03 rms(broyden)= 0.34907E-03
rms(prec ) = 0.49930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
6.5733 5.4074 3.2987 3.0459 2.2114 1.7182 1.6727 1.4044 1.3579 1.3579
1.0603 0.8518 0.8518 0.8308 0.7569 0.0420 0.6830 0.6830 0.5929 0.5608
0.4748 0.4630 0.4472 0.1648 0.1723 0.1760 0.1911 0.3822 0.3607 0.3607
0.3223 0.3169 0.2990 0.2860 0.2359 0.2420 0.2547 0.2617 0.2706 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78286225
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.39476972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68499414
PAW double counting = 61842.48553192 -60221.48794452
entropy T*S EENTRO = 0.00130935
eigenvalues EBANDS = -2553.01885625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86191784 eV
energy without entropy = -417.86322719 energy(sigma->0) = -417.86235429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.2809858E-05 (-0.6880129E-08)
number of electron 674.0000014 magnetization 0.0003968
augmentation part 200.1846593 magnetization -0.0000017
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.032166 electrons x Angstroem
Tr[quadrupol] -14400.605682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.485237 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16691881
Ewald energy TEWEN = 349413.13432169
-Hartree energ DENC = -399308.38319055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68496126
PAW double counting = 61842.48383342 -60221.48619495
entropy T*S EENTRO = 0.00130832
eigenvalues EBANDS = -2553.41450635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86191503 eV
energy without entropy = -417.86322335 energy(sigma->0) = -417.86235114
--------------------------------------------------------------------------------------------------------
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 -73.8713 2 -73.8705 3 -73.8734 4 -73.8636 5 -73.8653
6 -73.8473 7 -73.8647 8 -73.8644 9 -73.8489 10 -73.8636
11 -73.8641 12 -73.8653 13 -73.8483 14 -73.8628 15 -73.8637
16 -73.8438 17 -74.3908 18 -74.3842 19 -74.3971 20 -74.3855
21 -74.3889 22 -74.3869 23 -74.3856 24 -74.3592 25 -74.3891
26 -74.3942 27 -74.3833 28 -74.3633 29 -74.4032 30 -74.3952
31 -74.3581 32 -74.3968 33 -74.3895 34 -74.3778 35 -74.4003
36 -74.3853 37 -74.3797 38 -74.3876 39 -74.3869 40 -74.3802
41 -74.3817 42 -74.3939 43 -74.3891 44 -74.3858 45 -74.3833
46 -74.3899 47 -74.3852 48 -74.3764 49 -73.9421 50 -73.8542
51 -74.1929 52 -73.8628 53 -73.8578 54 -73.8819 55 -73.8547
56 -73.8955 57 -73.8578 58 -73.8612 59 -73.8763 60 -73.8890
61 -73.8915 62 -73.8706 63 -73.8985 64 -73.8901 65 -41.1200
66 -40.8578 67 -39.8046 68 -40.6462 69 -77.6636 70 -77.1386
71 -76.2268 72 -76.3172 73 -94.5994
E-fermi : -0.2128 XC(G=0): -5.1694 alpha+bet : -5.3845
Fermi energy: -0.2128461227
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1917 1.00000
2 -22.2182 1.00000
3 -21.4593 1.00000
4 -20.6747 1.00000
5 -10.3458 1.00000
6 -9.8609 1.00000
7 -9.8226 1.00000
8 -9.5136 1.00000
9 -8.4595 1.00000
10 -7.9972 1.00000
11 -7.9898 1.00000
12 -7.9860 1.00000
13 -7.9843 1.00000
14 -7.9804 1.00000
15 -7.9790 1.00000
16 -7.3945 1.00000
17 -7.3033 1.00000
18 -7.2864 1.00000
19 -7.0731 1.00000
20 -7.0554 1.00000
21 -7.0512 1.00000
22 -6.9670 1.00000
23 -6.9148 1.00000
24 -6.9102 1.00000
25 -6.9090 1.00000
26 -6.8905 1.00000
27 -6.8876 1.00000
28 -6.8863 1.00000
29 -6.8841 1.00000
30 -6.8826 1.00000
31 -6.7358 1.00000
32 -6.4539 1.00000
33 -6.4474 1.00000
34 -6.4439 1.00000
35 -6.3868 1.00000
36 -6.3519 1.00000
37 -6.1625 1.00000
38 -6.1485 1.00000
39 -6.1472 1.00000
40 -6.1459 1.00000
41 -6.1436 1.00000
42 -6.1416 1.00000
43 -6.1409 1.00000
44 -6.1401 1.00000
45 -6.1388 1.00000
46 -6.1359 1.00000
47 -6.1348 1.00000
48 -6.1330 1.00000
49 -6.1308 1.00000
50 -6.1297 1.00000
51 -6.1266 1.00000
52 -6.0433 1.00000
53 -6.0372 1.00000
54 -6.0362 1.00000
55 -6.0055 1.00000
56 -5.9872 1.00000
57 -5.9801 1.00000
58 -5.9755 1.00000
59 -5.9745 1.00000
60 -5.9719 1.00000
61 -5.8548 1.00000
62 -5.7888 1.00000
63 -5.7844 1.00000
64 -5.7824 1.00000
65 -5.7784 1.00000
66 -5.7719 1.00000
67 -5.7050 1.00000
68 -5.6634 1.00000
69 -5.6578 1.00000
70 -5.6568 1.00000
71 -5.6527 1.00000
72 -5.6526 1.00000
73 -5.6236 1.00000
74 -5.3163 1.00000
75 -5.3081 1.00000
76 -5.3043 1.00000
77 -5.3027 1.00000
78 -5.3009 1.00000
79 -5.2992 1.00000
80 -5.2304 1.00000
81 -5.2065 1.00000
82 -5.2018 1.00000
83 -5.1600 1.00000
84 -5.1459 1.00000
85 -5.1438 1.00000
86 -5.1414 1.00000
87 -5.1392 1.00000
88 -5.1234 1.00000
89 -5.1078 1.00000
90 -5.1056 1.00000
91 -5.1039 1.00000
92 -5.1007 1.00000
93 -5.0956 1.00000
94 -5.0925 1.00000
95 -4.8567 1.00000
96 -4.7064 1.00000
97 -4.6935 1.00000
98 -4.6895 1.00000
99 -4.6816 1.00000
100 -4.6800 1.00000
101 -4.6657 1.00000
102 -4.6466 1.00000
103 -4.6449 1.00000
104 -4.6420 1.00000
105 -4.6375 1.00000
106 -4.6343 1.00000
107 -4.6322 1.00000
108 -4.6296 1.00000
109 -4.6269 1.00000
110 -4.6264 1.00000
111 -4.6221 1.00000
112 -4.6130 1.00000
113 -4.5731 1.00000
114 -4.5047 1.00000
115 -4.5019 1.00000
116 -4.4986 1.00000
117 -4.4947 1.00000
118 -4.4921 1.00000
119 -4.4386 1.00000
120 -4.2614 1.00000
121 -4.2216 1.00000
122 -4.2159 1.00000
123 -4.2138 1.00000
124 -4.2052 1.00000
125 -4.2028 1.00000
126 -4.1989 1.00000
127 -4.1968 1.00000
128 -4.1933 1.00000
129 -4.1476 1.00000
130 -4.1228 1.00000
131 -4.1178 1.00000
132 -4.1044 1.00000
133 -4.0686 1.00000
134 -4.0561 1.00000
135 -4.0504 1.00000
136 -4.0482 1.00000
137 -4.0434 1.00000
138 -4.0415 1.00000
139 -4.0132 1.00000
140 -3.9133 1.00000
141 -3.9054 1.00000
142 -3.8990 1.00000
143 -3.8977 1.00000
144 -3.8949 1.00000
145 -3.8882 1.00000
146 -3.8838 1.00000
147 -3.8826 1.00000
148 -3.8716 1.00000
149 -3.7757 1.00000
150 -3.7743 1.00000
151 -3.6733 1.00000
152 -3.6687 1.00000
153 -3.6661 1.00000
154 -3.6640 1.00000
155 -3.6594 1.00000
156 -3.6447 1.00000
157 -3.5881 1.00000
158 -3.5807 1.00000
159 -3.5770 1.00000
160 -3.5028 1.00000
161 -3.4308 1.00000
162 -3.4187 1.00000
163 -3.4164 1.00000
164 -3.4150 1.00000
165 -3.4132 1.00000
166 -3.4063 1.00000
167 -3.3477 1.00000
168 -3.3304 1.00000
169 -3.3169 1.00000
170 -3.3158 1.00000
171 -3.3074 1.00000
172 -3.3009 1.00000
173 -3.2953 1.00000
174 -3.2945 1.00000
175 -3.2476 1.00000
176 -3.2461 1.00000
177 -3.2323 1.00000
178 -3.2269 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) -37.63039
E6 (eV) : -19.8830
E8 (eV) : -17.7474
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385045.35264384306.50886************ -200.36850 271.93556 137.97823
Hartree395241.14551394657.27555************ -80.10890 194.96028 175.69447
E(xc) -2990.67846 -2991.36488 -3010.43185 -0.48748 0.26713 -0.23771
Local ************************798345.60505 254.91939 -460.54443 -321.96838
n-local 308.77098 308.23083 244.42149 -0.40282 0.35551 -0.78972
augment 3336.02024 3337.25947 3450.46900 1.23098 -0.81652 0.46118
Kinetic 9852.28583 9858.70373 10172.91934 24.91175 -5.99125 9.54473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60173 -39.54020 -26.56080 0.00019 -0.01934 -0.03375
-------------------------------------------------------------------------------------
Total -65.30906 -66.19297 1.06563 -0.30538 0.14694 0.64905
in kB -33.83381 -34.29173 0.55206 -0.15821 0.07612 0.33624
external pressure = -22.52 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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 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)
-----------------------------------------------------------------------------------
11.08338 6.40064 29.03541 -0.003421 0.003787 -0.010409
9.69824 8.79973 29.03508 -0.000762 -0.001838 -0.014140
8.31307 6.40071 29.03523 0.003073 0.005424 -0.010821
6.92634 8.80083 29.03159 -0.002023 0.003033 -0.027214
12.46937 3.99920 29.03752 0.004002 0.001752 0.006109
11.08249 1.59893 29.03238 0.004021 0.006658 -0.018083
9.69823 3.99909 29.03213 0.000886 -0.002244 -0.023288
2.76828 1.59942 29.03715 0.000795 0.006441 -0.000341
15.24137 8.80228 29.03259 -0.001048 -0.001479 -0.018041
13.85529 6.40105 29.03676 -0.001616 -0.003596 0.006610
12.47008 8.80072 29.03258 0.001467 0.002770 -0.018885
5.54076 6.40102 29.03616 -0.001103 -0.000030 0.001646
8.31394 1.59855 29.03228 -0.002157 0.003812 -0.019755
6.92732 3.99940 29.03622 -0.003591 0.002750 -0.002080
5.54120 1.59858 29.03698 -0.005201 0.003063 0.002780
4.15437 3.99960 29.03537 -0.004191 0.001445 0.005029
12.46979 7.19751 2.27684 0.005750 -0.001608 -0.052762
11.08584 4.79989 2.27611 0.003796 -0.007562 -0.054227
9.69875 7.19905 2.28111 0.003146 -0.002181 -0.045359
2.77310 4.79581 2.28854 -0.005570 0.004581 -0.040635
11.08264 9.59959 2.27651 0.003542 -0.001442 -0.054188
4.15320 2.40287 2.28704 0.004212 -0.012821 -0.041496
8.31445 9.60052 2.27513 0.000342 -0.000195 -0.057804
1.39149 2.40304 2.28304 0.001791 -0.001707 -0.049668
8.31324 4.80038 2.27443 -0.001022 -0.009165 -0.057178
6.92785 7.19985 2.27522 -0.002680 -0.002054 -0.049342
5.53657 4.79679 2.28323 0.012365 0.002064 -0.051256
4.15476 7.19331 2.27809 0.001181 -0.000774 -0.052646
9.70070 2.39710 2.27588 0.003524 0.008417 -0.053607
13.85714 9.60122 2.27560 -0.004715 -0.005576 -0.058745
6.92090 2.40106 2.27792 0.000040 0.000125 -0.056710
11.08488 0.00032 2.27397 0.011681 -0.003510 -0.063364
5.53090 3.19713 4.54161 0.009246 -0.000760 0.059892
4.15737 5.58874 4.54762 0.004636 0.009718 0.069362
2.78239 3.20118 4.55925 -0.011738 -0.008693 0.063063
12.47040 5.59552 4.53124 -0.006419 0.003428 0.052424
6.93253 0.79601 4.52370 0.003085 0.000439 0.034578
11.08917 7.99573 4.52721 0.002670 0.002941 0.036667
4.15608 0.79039 4.52912 -0.002127 -0.007550 0.048729
13.86126 7.99669 4.52208 0.001302 0.003663 0.031816
9.70002 5.59124 4.53014 -0.004487 -0.003950 0.042688
8.31871 3.18811 4.51642 -0.000811 -0.001594 0.022669
6.93127 5.59923 4.52286 0.007977 0.006250 0.037118
11.08914 3.19195 4.52411 -0.003150 -0.001612 0.038973
8.31232 7.99565 4.52819 -0.004677 -0.000630 0.038004
1.38324 0.79682 4.52301 -0.001347 -0.003121 0.036055
5.53903 7.99966 4.51912 0.000842 0.002642 0.028535
9.70118 0.79416 4.53282 0.002152 -0.000137 0.027967
6.95317 3.98574 6.77817 -0.012529 -0.008461 -0.018095
5.55243 1.56650 6.81644 -0.000681 -0.006530 0.018120
4.15539 3.98149 6.87980 -0.023542 0.007727 0.011997
8.31961 1.58485 6.83519 -0.000023 -0.008429 0.015502
5.55535 6.40707 6.81241 -0.010883 0.005170 0.017504
15.24560 8.79152 6.82689 -0.000464 0.000756 0.013127
13.84854 6.40402 6.82101 0.001322 0.001325 0.017765
12.47531 8.78750 6.82458 -0.001399 0.002667 0.012650
2.76388 1.56739 6.82030 -0.001548 0.000520 0.021798
12.45252 3.99004 6.82289 -0.004470 0.000025 0.018891
11.08549 1.58658 6.82790 -0.001556 0.000713 0.017211
9.70449 3.98783 6.82979 0.013352 0.002416 0.014327
9.70173 8.78208 6.82590 -0.003974 -0.001094 0.012264
8.31963 6.38955 6.83961 0.005928 0.010396 0.017976
6.93017 8.78760 6.82325 -0.000975 -0.001443 0.011316
11.08363 6.39020 6.82826 -0.003496 -0.000383 0.011641
7.26566 3.39187 9.56878 0.053582 0.082672 -0.175066
7.26221 4.92394 9.20974 0.026519 -0.084892 -0.088772
5.18036 4.15499 9.37258 -0.107334 -0.032983 -0.147652
3.80590 4.94562 9.32010 -0.072757 0.005784 0.002232
6.75972 4.22279 9.69338 -0.086577 -0.036824 -0.197811
4.20571 4.07434 9.12668 -0.109565 0.004905 0.036364
8.50475 4.48724 11.76672 0.303936 -0.061594 0.214288
6.46626 5.72496 12.43294 -0.139605 0.047979 -0.083142
7.09334 4.46485 12.09038 0.153068 0.070205 0.536893
-----------------------------------------------------------------------------------
total drift: 0.000083 0.000249 0.000251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4923004063 eV
energy without entropy= -455.4936087284 energy(sigma->0) = -455.49273651
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.205 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.791
9 0.375 0.213 7.205 7.793
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.791
13 0.375 0.213 7.204 7.793
14 0.375 0.214 7.203 7.791
15 0.375 0.214 7.203 7.791
16 0.376 0.213 7.203 7.792
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.195 7.836
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.839
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 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.839
49 0.377 0.224 7.215 7.816
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 7.795
58 0.375 0.214 7.208 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 7.200 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 7.200 7.793
65 1.155 0.616 0.349 2.120
66 1.140 0.622 0.342 2.104
67 1.134 0.727 0.335 2.197
68 1.169 0.623 0.350 2.142
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.623 0.000 0.778
73 0.522 0.696 0.112 1.330
--------------------------------------------------
tot 29.43 21.48 462.33 513.23
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): 6555.070
User time (sec): 5212.162
System time (sec): 1342.908
Elapsed time (sec): 6561.849
Maximum memory used (kb): 220176.
Average memory used (kb): N/A
Minor page faults: 355536
Major page faults: 5
Voluntary context switches: 3833