iterations/neb1_max1_image01_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 22:49:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.77 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.77 24 2.78
20 2.78
6 0.916 0.166 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.77 29 2.78
24 2.78
7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.77 24 2.78
22 2.78
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.78 32 2.78
30 2.78
10 0.916 0.666 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.77 17 2.78
20 2.78
11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 10 2.77 9 2.77 4 2.77 16 2.77 3 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 27 2.78
31 2.78
15 0.416 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.77 21 2.78
22 2.78
16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.77 20 2.78
22 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.77 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.77 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77
41 2.77 1 2.78 3 2.78 2 2.78
20 1.000 0.500 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 34 2.78 10 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.77 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.250 0.250 0.078- 24 2.77 31 2.77 27 2.77 20 2.77 33 2.77 39 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.77 2 2.78 4 2.78
24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.78 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77
26 2.77 7 2.78 14 2.78 3 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77
25 2.77 3 2.77 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 16 2.77
14 2.78 12 2.78 34 2.78 33 2.78
28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.77
10 2.77 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77
48 2.77 6 2.78 7 2.78 13 2.78
30 0.749 1.000 0.078- 37 2.76 40 2.76 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 32 2.77
48 2.77 13 2.78 11 2.78 9 2.78
31 0.499 0.250 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77
15 2.77 14 2.78 13 2.78 33 2.78
32 1.000 1.000 0.078- 47 2.76 46 2.77 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 24 2.77
28 2.77 6 2.77 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.084 0.582 0.156- 35 2.76 33 2.76 36 2.77 43 2.77 40 2.78 20 2.78 27 2.78 47 2.78
53 2.79 28 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
20 2.79 57 2.79 24 2.80 51 2.82
36 0.833 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.80 64 2.80 58 2.80
37 0.583 0.083 0.156- 30 2.76 42 2.77 21 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.77 23 2.77 45 2.77 38 2.77 22 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.583 0.582 0.156- 18 2.77 43 2.77 36 2.77 25 2.77 42 2.77 44 2.77 19 2.77 38 2.78
45 2.78 64 2.80 62 2.81 60 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 48 2.76 49 2.77 37 2.77 25 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.76 46 2.76 29 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 43 2.77 19 2.77 39 2.77 26 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.76 32 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 47 2.76 40 2.77 37 2.77 46 2.77 32 2.77 44 2.77 30 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 33 2.77 42 2.77 52 2.77 62 2.77 43 2.78 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 57 2.79 37 2.79 39 2.79 49 2.80 51 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80
35 2.82 33 2.84 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 62 2.78 52 2.78 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.78 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.483 0.356 0.328- 69 0.97 66 1.54 67 2.25
66 0.401 0.512 0.318- 69 0.97 65 1.54 67 2.21 49 2.64
67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.21 65 2.25 51 2.71
68 0.087 0.521 0.320- 70 0.97 67 1.59 51 2.64
69 0.397 0.441 0.336- 66 0.97 65 0.97
70 0.167 0.430 0.315- 68 0.97 67 1.00
71 0.537 0.461 0.404-
72 0.290 0.588 0.427-
73 0.404 0.472 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666130570 0.666358030 0.999987460
0.416174720 0.916315520 0.999964870
0.416172200 0.666370110 0.999978480
0.166141180 0.916375280 0.999936210
0.916173490 0.416329880 0.000051530
0.916153140 0.166371380 0.999984020
0.666190980 0.416319700 0.999961730
0.166162380 0.166378990 0.000067690
0.916108700 0.916377690 0.999935390
0.916125570 0.666337210 0.000001090
0.666155610 0.916329670 0.999958150
0.166127970 0.666362070 0.999967840
0.666195690 0.166301280 0.999974370
0.416171270 0.416304560 0.999964710
0.416153060 0.166310130 0.000038010
0.166139420 0.416308380 0.000052530
0.749532290 0.749603490 0.078074620
0.749564730 0.499640600 0.078085380
0.499554120 0.749624400 0.078095490
0.999609000 0.499600230 0.078186960
0.499521500 0.999614550 0.078084270
0.249526740 0.249730610 0.078238240
0.249564750 0.999682860 0.078063930
0.999686860 0.249763480 0.078188760
0.499559280 0.499604530 0.078016440
0.249517360 0.749683430 0.078011970
0.249526110 0.499622420 0.078074560
0.999522990 0.749600340 0.078025270
0.749578960 0.249657130 0.078073340
0.749489900 0.999682150 0.078064780
0.499422470 0.249670480 0.078077460
0.999505740 0.999773590 0.078022980
0.332072110 0.332830300 0.156329830
0.083572150 0.581920910 0.156443920
0.083977580 0.333230720 0.156967980
0.833070650 0.582563050 0.155915690
0.583471650 0.082664930 0.155693800
0.583474950 0.832479410 0.155814290
0.333379160 0.082085450 0.155869860
0.833440780 0.832705030 0.155594070
0.583423090 0.582177520 0.155897640
0.583999450 0.331836540 0.155402250
0.333284180 0.583059310 0.155552920
0.833775800 0.332217430 0.155682720
0.333090520 0.832591000 0.155798900
0.083012080 0.082844260 0.155685380
0.082671440 0.833119820 0.155442950
0.833348090 0.082534260 0.155988710
0.418905450 0.414997590 0.233399310
0.418827360 0.162908110 0.234785840
0.166535790 0.414885740 0.237247360
0.667556770 0.164796290 0.235383130
0.166880570 0.667578200 0.234425220
0.916895230 0.915500450 0.235139570
0.915008890 0.667050590 0.234875630
0.667228970 0.915097830 0.235089620
0.167292620 0.163074510 0.234984690
0.914904420 0.415461800 0.235077110
0.916969030 0.165121950 0.235194790
0.667513200 0.415130290 0.235161880
0.417392680 0.914572160 0.235146540
0.417388210 0.665617860 0.235385230
0.167074910 0.915201040 0.235025240
0.666604210 0.665413030 0.235225410
0.482533590 0.355512440 0.328202440
0.401442480 0.512308710 0.317734240
0.252017130 0.435799310 0.322815450
0.087130830 0.520945920 0.320361090
0.397084740 0.441053520 0.335989900
0.167079880 0.429862370 0.314612560
0.537460730 0.461028270 0.403972510
0.289903880 0.588340600 0.427269180
0.404310190 0.472196770 0.409988000
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 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)
0.66613057 0.66635803 0.99998746
0.41617472 0.91631552 0.99996487
0.41617220 0.66637011 0.99997848
0.16614118 0.91637528 0.99993621
0.91617349 0.41632988 0.00005153
0.91615314 0.16637138 0.99998402
0.66619098 0.41631970 0.99996173
0.16616238 0.16637899 0.00006769
0.91610870 0.91637769 0.99993539
0.91612557 0.66633721 0.00000109
0.66615561 0.91632967 0.99995815
0.16612797 0.66636207 0.99996784
0.66619569 0.16630128 0.99997437
0.41617127 0.41630456 0.99996471
0.41615306 0.16631013 0.00003801
0.16613942 0.41630838 0.00005253
0.74953229 0.74960349 0.07807462
0.74956473 0.49964060 0.07808538
0.49955412 0.74962440 0.07809549
0.99960900 0.49960023 0.07818696
0.49952150 0.99961455 0.07808427
0.24952674 0.24973061 0.07823824
0.24956475 0.99968286 0.07806393
0.99968686 0.24976348 0.07818876
0.49955928 0.49960453 0.07801644
0.24951736 0.74968343 0.07801197
0.24952611 0.49962242 0.07807456
0.99952299 0.74960034 0.07802527
0.74957896 0.24965713 0.07807334
0.74948990 0.99968215 0.07806478
0.49942247 0.24967048 0.07807746
0.99950574 0.99977359 0.07802298
0.33207211 0.33283030 0.15632983
0.08357215 0.58192091 0.15644392
0.08397758 0.33323072 0.15696798
0.83307065 0.58256305 0.15591569
0.58347165 0.08266493 0.15569380
0.58347495 0.83247941 0.15581429
0.33337916 0.08208545 0.15586986
0.83344078 0.83270503 0.15559407
0.58342309 0.58217752 0.15589764
0.58399945 0.33183654 0.15540225
0.33328418 0.58305931 0.15555292
0.83377580 0.33221743 0.15568272
0.33309052 0.83259100 0.15579890
0.08301208 0.08284426 0.15568538
0.08267144 0.83311982 0.15544295
0.83334809 0.08253426 0.15598871
0.41890545 0.41499759 0.23339931
0.41882736 0.16290811 0.23478584
0.16653579 0.41488574 0.23724736
0.66755677 0.16479629 0.23538313
0.16688057 0.66757820 0.23442522
0.91689523 0.91550045 0.23513957
0.91500889 0.66705059 0.23487563
0.66722897 0.91509783 0.23508962
0.16729262 0.16307451 0.23498469
0.91490442 0.41546180 0.23507711
0.91696903 0.16512195 0.23519479
0.66751320 0.41513029 0.23516188
0.41739268 0.91457216 0.23514654
0.41738821 0.66561786 0.23538523
0.16707491 0.91520104 0.23502524
0.66660421 0.66541303 0.23522541
0.48253359 0.35551244 0.32820244
0.40144248 0.51230871 0.31773424
0.25201713 0.43579931 0.32281545
0.08713083 0.52094592 0.32036109
0.39708474 0.44105352 0.33598990
0.16707988 0.42986237 0.31461256
0.53746073 0.46102827 0.40397251
0.28990388 0.58834060 0.42726918
0.40431019 0.47219677 0.40998800
position of ions in cartesian coordinates (Angst):
11.07924536 6.39806129 29.05204580
9.69363670 8.79803738 29.05138951
8.30804889 6.39817727 29.05178491
6.92187114 8.79861117 29.05055687
12.46542766 3.99740675 0.00149707
11.07956961 1.59742096 29.05194586
9.69384016 3.99730901 29.05129828
2.76453928 1.59749403 0.00196656
15.23669935 8.79863431 29.05053304
13.85079950 6.39786138 0.00003167
12.46522826 8.79817324 29.05119428
5.53578896 6.39810008 29.05147579
8.30792778 1.59674789 29.05166551
6.92181272 3.99716364 29.05138486
5.53577922 1.59683287 0.00110428
4.14975579 3.99720032 0.00152612
12.46537893 7.19734565 2.26825588
11.08008182 4.79731771 2.26856848
9.69401189 7.19754642 2.26886220
13.85207383 4.79693010 2.27151963
11.07945812 9.59783610 2.26853624
4.15084714 2.39779769 2.27300944
8.30859131 9.59849198 2.26794531
12.46797954 2.39811330 2.27157192
8.30809646 4.79697139 2.26656561
6.92220658 7.19811320 2.26643575
5.53610289 4.79714316 2.26825414
15.23698335 7.19731541 2.26682214
9.69446873 2.39709217 2.26821869
13.85120749 9.59848516 2.26797000
6.92108276 2.39722035 2.26833839
16.62361499 9.59936313 2.26675561
5.52667837 3.19568244 4.54175834
4.15240550 5.58733515 4.54507292
2.77829884 3.19952709 4.56029813
12.46558005 5.59350069 4.52972657
6.92714070 0.79371038 4.52328013
11.08373633 7.99308187 4.52678066
4.15117797 0.78814649 4.52839510
13.85633319 7.99524816 4.52038273
9.69562537 5.58979900 4.52920217
8.31426272 3.18614082 4.51480990
6.92724846 5.59826554 4.51918723
11.08561956 3.18979795 4.52295823
8.30836780 7.99415330 4.52633354
1.37958963 0.79543223 4.52303551
5.53492801 7.99923079 4.51599233
9.69677143 0.79245575 4.53184798
6.94488118 3.98461472 6.78081248
5.54656999 1.56416825 6.82109451
4.14626397 3.98354079 6.89260760
8.31467510 1.58229768 6.83844723
5.55087452 6.40977679 6.81061763
15.24055659 8.79021145 6.83137122
13.84237357 6.40471093 6.82370313
12.47029985 8.78634568 6.82992006
2.75875192 1.56576594 6.82687159
12.44654545 3.98907185 6.82955661
11.08168915 1.58542451 6.83297550
9.70190604 3.98588884 6.83201938
9.69747587 8.78129844 6.83157372
8.31736061 6.39095452 6.83850824
6.92571397 8.78733666 6.82804966
11.07925800 6.38898783 6.83386508
7.32056705 3.41346585 9.53507189
7.29071030 4.91895104 9.23094545
5.20992037 4.18434320 9.37856685
3.85384843 5.00188153 9.30726177
6.84739689 4.23479170 9.76131637
4.23531845 4.12733945 9.14025312
8.51446048 4.42658000 11.73637504
6.47557198 5.64897405 12.41319945
7.10014578 4.53381476 11.91113952
--------------------------------------------------------------------------------------------------------
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 4752 (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) : 0.4227330E+04 (-0.2539078E+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 266,
dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem
Tr[quadrupol] -14409.916094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64112758
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400581.91862709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68318882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00230372
eigenvalues EBANDS = 2454.90272021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.32954011 eV
energy without entropy = 4227.33184383 energy(sigma->0) = 4227.33030802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331727E+04 (-0.3934442E+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 266,
dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem
Tr[quadrupol] -14409.916094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64112758
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400581.91862709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68318882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00383212
eigenvalues EBANDS = -1876.83039426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.39743852 eV
energy without entropy = -104.40127064 energy(sigma->0) = -104.39871589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.3217420E+03 (-0.3012957E+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 266,
dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem
Tr[quadrupol] -14409.916094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64112758
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400581.91862709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68318882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01330211
eigenvalues EBANDS = -2198.58183684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.13941111 eV
energy without entropy = -426.15271323 energy(sigma->0) = -426.14384515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8375299E+01 (-0.8274304E+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 266,
dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem
Tr[quadrupol] -14409.916094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011060 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64112758
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400581.91862709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68318882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01732281
eigenvalues EBANDS = -2206.96115631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51470988 eV
energy without entropy = -434.53203269 energy(sigma->0) = -434.52048415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2889766E+00 (-0.2882516E+00)
number of electron 674.0000012 magnetization 69.7961127
augmentation part 188.7625145 magnetization 54.5789420
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem
Tr[quadrupol] -14409.916094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10324E+02 rms(broyden)= 0.10324E+02
rms(prec ) = 0.10388E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64112758
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400581.91862709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68318882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01766266
eigenvalues EBANDS = -2207.25047272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80368645 eV
energy without entropy = -434.82134910 energy(sigma->0) = -434.80957400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.5592158E+02 (-0.1101401E+02)
number of electron 674.0000013 magnetization 66.3419932
augmentation part 198.5204105 magnetization 48.3666592
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.196900 electrons x Angstroem
Tr[quadrupol] -14400.651909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001134 eV
added-field ion interaction 8.836206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69533E+01 rms(broyden)= 0.69531E+01
rms(prec ) = 0.71791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.48725964
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399856.26437743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.19757396
PAW double counting = 52381.86198775 -50673.39076261
entropy T*S EENTRO = 0.00146574
eigenvalues EBANDS = -2803.94676648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.88210881 eV
energy without entropy = -378.88357456 energy(sigma->0) = -378.88259740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.2007129E+03 (-0.2302895E+02)
number of electron 674.0000012 magnetization 64.1622958
augmentation part 190.6697134 magnetization 45.8136785
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.390804 electrons x Angstroem
Tr[quadrupol] -14415.250813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.336363 eV
added-field ion interaction -121.817323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10698E+02 rms(broyden)= 0.10698E+02
rms(prec ) = 0.13122E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
1.3880 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.49850124
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400621.37827644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.71202398
PAW double counting = 58020.93225205 -56359.72430095
entropy T*S EENTRO = 0.00547392
eigenvalues EBANDS = -2047.81220572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -579.59502133 eV
energy without entropy = -579.60049524 energy(sigma->0) = -579.59684597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.5635456E+02 (-0.1140145E+02)
number of electron 674.0000013 magnetization 62.5462068
augmentation part 198.3619119 magnetization 48.7849704
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 3.775596 electrons x Angstroem
Tr[quadrupol] -14418.471328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.417037 eV
added-field ion interaction 158.171180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90060E+01 rms(broyden)= 0.90050E+01
rms(prec ) = 0.11171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
1.6390 0.4449 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1511.40633096
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400165.86854232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11198505
PAW double counting = 60853.61934554 -59223.21650933
entropy T*S EENTRO = 0.00235552
eigenvalues EBANDS = -2698.46694112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.24046509 eV
energy without entropy = -523.24282062 energy(sigma->0) = -523.24125027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.1289608E+03 (-0.4613973E+01)
number of electron 674.0000013 magnetization 60.2252370
augmentation part 201.7002325 magnetization 46.3455534
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.889446 electrons x Angstroem
Tr[quadrupol] -14405.029913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023144 eV
added-field ion interaction -31.954055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40846E+01 rms(broyden)= 0.40833E+01
rms(prec ) = 0.54358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
1.9300 0.6918 0.3955 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.67498816
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399927.19173643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.57531419
PAW double counting = 62313.13756618 -60698.01995723
entropy T*S EENTRO = -0.01436261
eigenvalues EBANDS = -2604.61298663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.27966378 eV
energy without entropy = -394.26530118 energy(sigma->0) = -394.27487625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.2809022E+02 (-0.4532546E+01)
number of electron 674.0000013 magnetization 58.6467154
augmentation part 199.6338805 magnetization 44.3191550
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.195809 electrons x Angstroem
Tr[quadrupol] -14421.619071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041834 eV
added-field ion interaction 39.392529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56554E+01 rms(broyden)= 0.56551E+01
rms(prec ) = 0.73186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.1016 0.7737 0.3369 0.3369 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.00288316
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400302.66846126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.56535136
PAW double counting = 62814.51029499 -61196.76408579
entropy T*S EENTRO = -0.00743842
eigenvalues EBANDS = -2330.17993452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.36987988 eV
energy without entropy = -422.36244146 energy(sigma->0) = -422.36740040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9670
total energy-change (2. order) : 0.4297576E+02 (-0.1091789E+01)
number of electron 674.0000013 magnetization 57.8576299
augmentation part 200.7028617 magnetization 43.3647926
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.204291 electrons x Angstroem
Tr[quadrupol] -14416.383663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -2.463097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26783E+01 rms(broyden)= 0.26782E+01
rms(prec ) = 0.30365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.8780 0.7739 0.7739 0.2852 0.2852 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18786991
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400252.88286603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99015830
PAW double counting = 63308.54899188 -61694.89435706
entropy T*S EENTRO = 0.00796771
eigenvalues EBANDS = -2292.52339930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.39412398 eV
energy without entropy = -379.40209169 energy(sigma->0) = -379.39677988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.3597090E+01 (-0.6057880E+00)
number of electron 674.0000013 magnetization 56.7229654
augmentation part 200.9929991 magnetization 39.9261864
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.084227 electrons x Angstroem
Tr[quadrupol] -14412.671778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 0.764203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21084E+01 rms(broyden)= 0.21083E+01
rms(prec ) = 0.25971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
1.9753 0.6996 0.6996 0.4969 0.2777 0.2777 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41618273
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400166.59176454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34542414
PAW double counting = 62855.40889700 -61234.93734234
entropy T*S EENTRO = -0.00311530
eigenvalues EBANDS = -2387.60682632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79703402 eV
energy without entropy = -375.79391872 energy(sigma->0) = -375.79599559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.2761151E+01 (-0.2723941E+00)
number of electron 674.0000013 magnetization 55.1574367
augmentation part 200.9573795 magnetization 39.6676480
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.018177 electrons x Angstroem
Tr[quadrupol] -14410.907108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.110692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15623E+01 rms(broyden)= 0.15623E+01
rms(prec ) = 0.16901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.0959 0.7487 0.7487 0.7042 0.2884 0.2884 0.1288 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76287027
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400128.66746374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.97174331
PAW double counting = 63009.41439903 -61389.37110037
entropy T*S EENTRO = -0.00854807
eigenvalues EBANDS = -2423.83159587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.55818484 eV
energy without entropy = -378.54963676 energy(sigma->0) = -378.55533548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.1946092E+01 (-0.1212433E+00)
number of electron 674.0000013 magnetization 52.5478669
augmentation part 200.8871825 magnetization 36.2365088
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.042963 electrons x Angstroem
Tr[quadrupol] -14410.544750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -0.774367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10876E+01 rms(broyden)= 0.10876E+01
rms(prec ) = 0.11853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
2.1474 0.8239 0.8239 0.6425 0.6425 0.2844 0.2844 0.1288 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87776685
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400130.60079539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.58070505
PAW double counting = 63293.88460638 -61676.21190953
entropy T*S EENTRO = -0.00359953
eigenvalues EBANDS = -2418.20256149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.50427705 eV
energy without entropy = -380.50067752 energy(sigma->0) = -380.50307721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) :-0.3809689E+01 (-0.8752720E-01)
number of electron 674.0000013 magnetization 50.1022385
augmentation part 200.7497816 magnetization 33.9195462
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.066003 electrons x Angstroem
Tr[quadrupol] -14410.407900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 1.780435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11126E+01 rms(broyden)= 0.11126E+01
rms(prec ) = 0.12840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.1521 0.9614 0.9614 0.7268 0.7268 0.5331 0.2821 0.2821 0.1288 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43249496
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400146.85311381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.59544643
PAW double counting = 63369.91344619 -61752.47499863
entropy T*S EENTRO = -0.00875310
eigenvalues EBANDS = -2406.08999895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31396630 eV
energy without entropy = -384.30521320 energy(sigma->0) = -384.31104860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10758
total energy-change (2. order) :-0.2981498E+01 (-0.1082647E+00)
number of electron 674.0000013 magnetization 47.2338689
augmentation part 200.4670596 magnetization 31.8815829
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.208742 electrons x Angstroem
Tr[quadrupol] -14410.708392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction 6.253609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96858E+00 rms(broyden)= 0.96854E+00
rms(prec ) = 0.10618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.0207 1.7448 0.6846 0.6846 0.7850 0.7850 0.2850 0.2850 0.1288 0.2404
0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.90452184
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400170.68344616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06429473
PAW double counting = 63312.35441714 -61693.68303836
entropy T*S EENTRO = -0.00569730
eigenvalues EBANDS = -2389.41802700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29546450 eV
energy without entropy = -387.28976720 energy(sigma->0) = -387.29356540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3800157E+01 (-0.1018887E+00)
number of electron 674.0000013 magnetization 45.0557849
augmentation part 200.2840940 magnetization 30.3162667
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.257928 electrons x Angstroem
Tr[quadrupol] -14410.563467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001946 eV
added-field ion interaction 8.496696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69387E+00 rms(broyden)= 0.69386E+00
rms(prec ) = 0.75881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.0500 2.0500 0.6687 0.6687 0.7807 0.7807 0.4728 0.2844 0.2844 0.1288
0.2609 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.14693739
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400181.63454132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.67177599
PAW double counting = 63198.67435179 -61578.38602515
entropy T*S EENTRO = -0.00318180
eigenvalues EBANDS = -2383.73644923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09562171 eV
energy without entropy = -391.09243991 energy(sigma->0) = -391.09456111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.2909368E+01 (-0.5686563E-01)
number of electron 674.0000013 magnetization 42.0097320
augmentation part 200.2641854 magnetization 27.9763468
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.286730 electrons x Angstroem
Tr[quadrupol] -14410.715051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002405 eV
added-field ion interaction 15.433970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59828E+00 rms(broyden)= 0.59827E+00
rms(prec ) = 0.62936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.1566 2.1566 0.8432 0.8432 0.7138 0.7138 0.5574 0.3730 0.2824 0.2824
0.1288 0.2319 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.08375245
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400178.71238963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.64088686
PAW double counting = 63107.94081503 -61486.71168812
entropy T*S EENTRO = -0.01280772
eigenvalues EBANDS = -2395.40506871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00498925 eV
energy without entropy = -393.99218152 energy(sigma->0) = -394.00072001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11605
total energy-change (2. order) :-0.3734505E+01 (-0.9006609E-01)
number of electron 674.0000013 magnetization 40.0254170
augmentation part 200.2563253 magnetization 27.3518910
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.335211 electrons x Angstroem
Tr[quadrupol] -14410.941609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003287 eV
added-field ion interaction 20.043857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60642E+00 rms(broyden)= 0.60641E+00
rms(prec ) = 0.63316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.1333 2.1333 0.9306 0.9306 0.7327 0.7327 0.5193 0.5193 0.2829 0.2829
0.1288 0.2322 0.2322 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.69275698
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400177.34300042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.09012431
PAW double counting = 63024.43607555 -61402.44399357
entropy T*S EENTRO = -0.01621318
eigenvalues EBANDS = -2403.32675483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.73949455 eV
energy without entropy = -397.72328137 energy(sigma->0) = -397.73409016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.1591403E+01 (-0.3388700E-01)
number of electron 674.0000013 magnetization 36.9692590
augmentation part 200.2500828 magnetization 25.0632231
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.351096 electrons x Angstroem
Tr[quadrupol] -14411.083450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003606 eV
added-field ion interaction 19.946157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53943E+00 rms(broyden)= 0.53943E+00
rms(prec ) = 0.56841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
2.1715 2.1715 1.2553 1.2553 0.7395 0.7395 0.6509 0.6509 0.3723 0.2839
0.2839 0.1288 0.2580 0.2045 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.59473866
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400178.98599746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.98021207
PAW double counting = 63004.66345739 -61382.56232527
entropy T*S EENTRO = -0.01820558
eigenvalues EBANDS = -2402.17428767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.33089725 eV
energy without entropy = -399.31269167 energy(sigma->0) = -399.32482872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) :-0.2545622E+01 (-0.6912995E-01)
number of electron 674.0000013 magnetization 26.4690010
augmentation part 200.1922131 magnetization 15.7352665
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.328678 electrons x Angstroem
Tr[quadrupol] -14411.141325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003160 eV
added-field ion interaction 16.711297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49177E+00 rms(broyden)= 0.49176E+00
rms(prec ) = 0.50400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
4.7489 2.3562 1.3530 1.3530 0.8408 0.7100 0.7100 0.5824 0.5824 0.1288
0.2836 0.2836 0.3328 0.2454 0.2044 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.36032444
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400184.28231283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.12211229
PAW double counting = 62983.16265223 -61360.96576948
entropy T*S EENTRO = -0.01288261
eigenvalues EBANDS = -2394.43215387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.87651921 eV
energy without entropy = -401.86363660 energy(sigma->0) = -401.87222501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14475
total energy-change (2. order) :-0.5877546E+01 (-0.4839488E+00)
number of electron 674.0000013 magnetization 20.0320371
augmentation part 199.9813681 magnetization 12.9682976
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.233245 electrons x Angstroem
Tr[quadrupol] -14411.212442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction 7.683592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65246E+00 rms(broyden)= 0.65244E+00
rms(prec ) = 0.71699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
7.6524 2.2904 1.4579 1.4579 0.8701 0.7235 0.7235 0.5974 0.5974 0.3907
0.2835 0.2835 0.1288 0.2898 0.2471 0.2030 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33418836
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400188.58586809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.53205483
PAW double counting = 62748.20314808 -61123.94211200
entropy T*S EENTRO = -0.01765227
eigenvalues EBANDS = -2385.44933515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.75406564 eV
energy without entropy = -407.73641337 energy(sigma->0) = -407.74818155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13347
total energy-change (2. order) :-0.1539509E+01 (-0.1466025E+00)
number of electron 674.0000013 magnetization 17.3126567
augmentation part 199.8545274 magnetization 13.0078862
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.185321 electrons x Angstroem
Tr[quadrupol] -14411.659667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction 4.446086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64667E+00 rms(broyden)= 0.64666E+00
rms(prec ) = 0.68568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
8.5188 2.2801 1.5273 1.5273 0.7279 0.7279 0.8359 0.6159 0.6159 0.3804
0.2833 0.2833 0.1288 0.2601 0.2601 0.2006 0.2084 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09726869
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400194.12079225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.63186204
PAW double counting = 62651.42707523 -61026.58449586
entropy T*S EENTRO = -0.02788906
eigenvalues EBANDS = -2377.88811427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29357488 eV
energy without entropy = -409.26568582 energy(sigma->0) = -409.28427852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.1208258E+01 (-0.1876888E-01)
number of electron 674.0000013 magnetization 16.2004205
augmentation part 199.8206374 magnetization 13.1265655
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.151592 electrons x Angstroem
Tr[quadrupol] -14412.250940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction 4.541466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59058E+00 rms(broyden)= 0.59057E+00
rms(prec ) = 0.61589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
8.8668 2.2817 1.5662 1.5662 0.7302 0.7302 0.8159 0.6328 0.6328 0.3526
0.2837 0.2837 0.1288 0.2647 0.2647 0.2372 0.2260 0.2005 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19298090
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400195.76592595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41406269
PAW double counting = 62633.87577217 -61009.20243283
entropy T*S EENTRO = -0.02071428
eigenvalues EBANDS = -2376.16708654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50183323 eV
energy without entropy = -410.48111895 energy(sigma->0) = -410.49492847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.8781072E+00 (-0.4122309E-02)
number of electron 674.0000013 magnetization 12.0524304
augmentation part 199.8256324 magnetization 9.4058245
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.133849 electrons x Angstroem
Tr[quadrupol] -14412.398071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction 4.409274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57606E+00 rms(broyden)= 0.57605E+00
rms(prec ) = 0.60001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
10.5937 2.2857 1.6766 1.6766 0.8409 0.7492 0.7492 0.6337 0.6337 0.5757
0.5757 0.3642 0.2836 0.2836 0.1288 0.2881 0.2470 0.2030 0.2011 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.06093755
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400194.21699217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50707217
PAW double counting = 62623.92114251 -60999.35009534
entropy T*S EENTRO = -0.01478540
eigenvalues EBANDS = -2377.45873036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37994044 eV
energy without entropy = -411.36515504 energy(sigma->0) = -411.37501197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12449
total energy-change (2. order) :-0.7893703E+00 (-0.2298081E-01)
number of electron 674.0000013 magnetization 6.5015617
augmentation part 199.8635462 magnetization 4.7496981
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.089342 electrons x Angstroem
Tr[quadrupol] -14412.556616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 2.943121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55705E+00 rms(broyden)= 0.55705E+00
rms(prec ) = 0.59018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
13.4487 2.1626 1.9087 1.9087 0.9015 0.8730 0.8730 0.7039 0.7039 0.5947
0.5947 0.4125 0.2836 0.2836 0.1288 0.3225 0.2593 0.2447 0.2030 0.2012
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59507533
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400184.52469592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70801167
PAW double counting = 62564.42974666 -60939.97818448
entropy T*S EENTRO = 0.00288793
eigenvalues EBANDS = -2385.57366256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16931076 eV
energy without entropy = -412.17219869 energy(sigma->0) = -412.17027340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12403
total energy-change (2. order) :-0.4072933E+00 (-0.1835515E-01)
number of electron 674.0000013 magnetization 6.8170808
augmentation part 199.9492609 magnetization 5.9554951
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.057785 electrons x Angstroem
Tr[quadrupol] -14412.787760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 1.903560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45585E+00 rms(broyden)= 0.45584E+00
rms(prec ) = 0.49636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
14.1656 2.0944 1.9986 1.9986 0.9223 0.9223 0.8931 0.7133 0.7133 0.6164
0.6164 0.3997 0.3997 0.2837 0.2837 0.1288 0.3204 0.2528 0.2418 0.2030
0.2010 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55565023
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400167.65818596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89229613
PAW double counting = 62561.62601201 -60938.21511496
entropy T*S EENTRO = 0.00180180
eigenvalues EBANDS = -2399.95057386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57660402 eV
energy without entropy = -412.57840582 energy(sigma->0) = -412.57720462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.7826203E+00 (-0.5586839E-02)
number of electron 674.0000013 magnetization 6.0482189
augmentation part 199.9485978 magnetization 5.0824428
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082292 electrons x Angstroem
Tr[quadrupol] -14412.696452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 2.710878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39530E+00 rms(broyden)= 0.39530E+00
rms(prec ) = 0.44670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
15.7450 2.0975 2.0933 2.0933 1.0404 1.0404 0.7277 0.7277 0.7693 0.6971
0.6971 0.4781 0.4781 0.2837 0.2837 0.3477 0.1288 0.2942 0.2475 0.2343
0.2028 0.2011 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36286730
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400160.36527474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94848992
PAW double counting = 62642.52829128 -61020.07839949
entropy T*S EENTRO = 0.00310210
eigenvalues EBANDS = -2406.92981128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35922430 eV
energy without entropy = -413.36232640 energy(sigma->0) = -413.36025834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.8716964E+00 (-0.5035851E-02)
number of electron 674.0000013 magnetization 3.7982746
augmentation part 199.9965165 magnetization 2.9895451
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.097198 electrons x Angstroem
Tr[quadrupol] -14412.380689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 3.201924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38592E+00 rms(broyden)= 0.38592E+00
rms(prec ) = 0.44386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
18.8396 2.3056 2.3056 2.0910 1.2092 1.2092 0.7289 0.7289 0.7931 0.7931
0.6434 0.5343 0.5343 0.3737 0.2836 0.2836 0.1288 0.3089 0.2529 0.2432
0.2031 0.2009 0.1947 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85383484
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400142.77037515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87826077
PAW double counting = 62674.03262467 -61052.25497665
entropy T*S EENTRO = 0.00724247
eigenvalues EBANDS = -2424.14904225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23092071 eV
energy without entropy = -414.23816318 energy(sigma->0) = -414.23333487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.7337071E+00 (-0.7669238E-02)
number of electron 674.0000013 magnetization 2.2368490
augmentation part 200.1005141 magnetization 1.7477603
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.089912 electrons x Angstroem
Tr[quadrupol] -14411.734928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.961894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25844E+00 rms(broyden)= 0.25843E+00
rms(prec ) = 0.29210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
21.9371 2.4780 2.4780 1.8473 1.4316 1.4316 0.8384 0.8384 0.7217 0.7217
0.6418 0.5550 0.5550 0.4214 0.2836 0.2836 0.3422 0.1288 0.2975 0.2482
0.2366 0.2029 0.2011 0.1641 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61384510
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400108.77894481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73071092
PAW double counting = 62690.54158393 -61069.61516202
entropy T*S EENTRO = 0.00411083
eigenvalues EBANDS = -2456.63228234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96462778 eV
energy without entropy = -414.96873862 energy(sigma->0) = -414.96599806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.5810925E+00 (-0.4546945E-02)
number of electron 674.0000013 magnetization 2.2599167
augmentation part 200.1687372 magnetization 2.0610809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.086366 electrons x Angstroem
Tr[quadrupol] -14411.437387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 5.164218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17168E+00 rms(broyden)= 0.17167E+00
rms(prec ) = 0.19553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
22.2556 2.5846 2.5846 1.5834 1.5834 1.5552 0.8615 0.8615 0.7182 0.7182
0.6425 0.5674 0.5674 0.3979 0.3979 0.2836 0.2836 0.1288 0.3058 0.2989
0.2456 0.2394 0.2028 0.2011 0.1640 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81618779
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400083.13725105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84586134
PAW double counting = 62716.66517282 -61096.38329799
entropy T*S EENTRO = 0.00418067
eigenvalues EBANDS = -2483.52808444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54572025 eV
energy without entropy = -415.54990092 energy(sigma->0) = -415.54711381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.3989559E+00 (-0.9580808E-03)
number of electron 674.0000013 magnetization 2.4899914
augmentation part 200.1747780 magnetization 2.2804845
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.104240 electrons x Angstroem
Tr[quadrupol] -14411.012430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction 4.366921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15931E+00 rms(broyden)= 0.15931E+00
rms(prec ) = 0.19261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
22.4636 2.7145 2.7145 1.6802 1.6802 1.4665 0.8675 0.8675 0.7172 0.7172
0.6689 0.6689 0.6385 0.4838 0.4838 0.3623 0.2836 0.2836 0.1288 0.3142
0.2760 0.2478 0.2359 0.2029 0.2012 0.1640 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01879114
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400074.16462438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38368513
PAW double counting = 62745.47553167 -61125.43415812
entropy T*S EENTRO = 0.00316718
eigenvalues EBANDS = -2491.39857939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94467617 eV
energy without entropy = -415.94784335 energy(sigma->0) = -415.94573189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.2134366E+00 (-0.8293240E-03)
number of electron 674.0000013 magnetization 2.4995479
augmentation part 200.1799372 magnetization 2.2153825
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.128995 electrons x Angstroem
Tr[quadrupol] -14410.495024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction 4.249365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14720E+00 rms(broyden)= 0.14720E+00
rms(prec ) = 0.17467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
22.7620 2.7656 2.7656 1.7457 1.7457 1.4688 0.8628 0.8628 0.7226 0.7226
0.7670 0.7670 0.6250 0.5063 0.5063 0.3772 0.2836 0.2836 0.1288 0.3178
0.2871 0.2480 0.2358 0.2029 0.2011 0.2164 0.1640 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90106559
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400061.65812786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14051866
PAW double counting = 62766.39401121 -61146.44629808
entropy T*S EENTRO = 0.00211819
eigenvalues EBANDS = -2503.66291111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15811281 eV
energy without entropy = -416.16023100 energy(sigma->0) = -416.15881887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.1032856E+00 (-0.7519806E-03)
number of electron 674.0000013 magnetization 2.1366203
augmentation part 200.1871817 magnetization 1.8241134
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.153098 electrons x Angstroem
Tr[quadrupol] -14409.900099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000686 eV
added-field ion interaction 4.129810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11933E+00 rms(broyden)= 0.11933E+00
rms(prec ) = 0.13639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
23.2170 2.7188 2.7188 1.8190 1.8190 1.6036 0.9415 0.9415 0.7244 0.7244
0.8140 0.8140 0.6046 0.5265 0.5265 0.4377 0.2836 0.2836 0.3561 0.1288
0.3107 0.2744 0.2472 0.2373 0.2029 0.2011 0.1640 0.1686 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78131153
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400046.53288701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99832979
PAW double counting = 62776.96578786 -61157.03597937
entropy T*S EENTRO = 0.00226655
eigenvalues EBANDS = -2518.61173842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26139846 eV
energy without entropy = -416.26366500 energy(sigma->0) = -416.26215397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.9004999E-01 (-0.5448088E-03)
number of electron 674.0000013 magnetization 1.4679661
augmentation part 200.1983503 magnetization 1.2058698
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.172371 electrons x Angstroem
Tr[quadrupol] -14409.600485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000869 eV
added-field ion interaction 8.249714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91838E-01 rms(broyden)= 0.91836E-01
rms(prec ) = 0.10086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
23.6988 2.4146 2.3094 2.3094 1.9623 1.9623 1.0454 1.0454 0.8183 0.8183
0.7226 0.7226 0.5897 0.5507 0.5507 0.4616 0.3821 0.2836 0.2836 0.1288
0.3341 0.3055 0.2717 0.2472 0.2361 0.2029 0.2012 0.1640 0.1704 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.90103275
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400030.79421888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85964791
PAW double counting = 62774.20077308 -61154.21488787
entropy T*S EENTRO = 0.00159684
eigenvalues EBANDS = -2538.47690287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35144844 eV
energy without entropy = -416.35304528 energy(sigma->0) = -416.35198072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.1048412E+00 (-0.4721529E-03)
number of electron 674.0000013 magnetization 1.1696286
augmentation part 200.2101681 magnetization 1.0284802
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.195580 electrons x Angstroem
Tr[quadrupol] -14409.190559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction 11.111119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68583E-01 rms(broyden)= 0.68582E-01
rms(prec ) = 0.75686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
23.8740 2.8522 2.3860 2.3860 1.9895 1.9895 1.0915 1.0915 0.8425 0.8425
0.7215 0.7215 0.5719 0.5719 0.5970 0.5036 0.5036 0.3797 0.2836 0.2836
0.1288 0.3177 0.2913 0.2579 0.2474 0.2365 0.2029 0.2011 0.1704 0.1640
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.76218752
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400014.86137139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70705226
PAW double counting = 62761.91284009 -61141.78474292
entropy T*S EENTRO = 0.00150727
eigenvalues EBANDS = -2557.36527309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45628966 eV
energy without entropy = -416.45779693 energy(sigma->0) = -416.45679208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.8685147E-01 (-0.3707411E-03)
number of electron 674.0000013 magnetization 0.9402638
augmentation part 200.2074832 magnetization 0.8423469
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.213545 electrons x Angstroem
Tr[quadrupol] -14408.704283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001334 eV
added-field ion interaction 12.131714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55655E-01 rms(broyden)= 0.55654E-01
rms(prec ) = 0.58698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
23.9811 2.7961 2.6690 2.6690 2.0279 2.0279 1.1676 1.1676 0.8396 0.8396
0.7217 0.7217 0.6287 0.6287 0.6155 0.5512 0.5512 0.4219 0.2836 0.2836
0.3453 0.1288 0.3099 0.2812 0.2524 0.2463 0.2363 0.2029 0.2011 0.1702
0.1640 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.78256748
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -400001.59977391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61898883
PAW double counting = 62758.86875164 -61138.58356102
entropy T*S EENTRO = 0.00210372
eigenvalues EBANDS = -2571.80372847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54314113 eV
energy without entropy = -416.54524484 energy(sigma->0) = -416.54384236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.9467320E-01 (-0.4407627E-03)
number of electron 674.0000013 magnetization 0.6205096
augmentation part 200.2008637 magnetization 0.5487096
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.232165 electrons x Angstroem
Tr[quadrupol] -14408.091482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction 11.804192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55831E-01 rms(broyden)= 0.55829E-01
rms(prec ) = 0.59657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
24.1533 3.1153 2.6084 2.6084 2.1811 2.1811 1.2831 1.2831 0.7216 0.7216
0.8423 0.8423 0.6745 0.6656 0.6656 0.5577 0.5577 0.4980 0.3644 0.2836
0.2836 0.1288 0.3144 0.2975 0.2627 0.2468 0.2364 0.2029 0.2011 0.2184
0.1702 0.1640 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.45480258
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399987.31381142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53618747
PAW double counting = 62762.45361647 -61142.02998542
entropy T*S EENTRO = 0.00253934
eigenvalues EBANDS = -2585.91267395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63781432 eV
energy without entropy = -416.64035367 energy(sigma->0) = -416.63866077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.2560445E-01 (-0.3823881E-03)
number of electron 674.0000013 magnetization 0.2198845
augmentation part 200.2035294 magnetization 0.1974004
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.240558 electrons x Angstroem
Tr[quadrupol] -14407.615255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction 10.795441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56660E-01 rms(broyden)= 0.56659E-01
rms(prec ) = 0.60776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
24.3088 3.9933 2.4830 2.4830 2.4918 1.8904 1.8904 0.9706 0.9706 0.8550
0.8550 0.7216 0.7216 0.6194 0.6023 0.6023 0.5586 0.5586 0.3837 0.2836
0.2836 0.3351 0.1288 0.3066 0.2817 0.2520 0.2465 0.2364 0.2029 0.2011
0.1640 0.1662 0.1701 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44593614
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399975.63669441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49341100
PAW double counting = 62766.83689524 -61146.40616379
entropy T*S EENTRO = 0.00257073
eigenvalues EBANDS = -2596.57088429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66341878 eV
energy without entropy = -416.66598950 energy(sigma->0) = -416.66427568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.2216317E-01 (-0.5758188E-03)
number of electron 674.0000013 magnetization 0.2244573
augmentation part 200.2106957 magnetization 0.2623841
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.247907 electrons x Angstroem
Tr[quadrupol] -14407.174922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001798 eV
added-field ion interaction 10.385586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41355E-01 rms(broyden)= 0.41354E-01
rms(prec ) = 0.46686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
24.3333 5.4065 2.5666 2.5666 2.5028 1.8997 1.8997 1.0911 1.0911 0.8406
0.8406 0.7217 0.7217 0.7488 0.6321 0.6321 0.5541 0.5541 0.5080 0.3739
0.2836 0.2836 0.1288 0.3206 0.3078 0.2754 0.2488 0.2463 0.2363 0.2029
0.2011 0.1703 0.1640 0.1679 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.03597614
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399963.21289775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43136785
PAW double counting = 62772.85464143 -61152.49663468
entropy T*S EENTRO = 0.00266293
eigenvalues EBANDS = -2608.47220847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68558195 eV
energy without entropy = -416.68824487 energy(sigma->0) = -416.68646959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12354
total energy-change (2. order) :-0.9670077E-01 (-0.8637012E-03)
number of electron 674.0000013 magnetization 0.1954463
augmentation part 200.2108933 magnetization 0.2054071
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.244451 electrons x Angstroem
Tr[quadrupol] -14406.776990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction 9.511433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28992E-01 rms(broyden)= 0.28991E-01
rms(prec ) = 0.30311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
24.4438 6.5344 2.6837 2.6837 2.3512 1.9198 1.9198 1.1268 1.1268 0.7217
0.7217 0.8380 0.8380 0.7700 0.6847 0.6847 0.5546 0.5546 0.5427 0.2836
0.2836 0.3939 0.3679 0.1288 0.3146 0.3061 0.2750 0.2487 0.2463 0.2363
0.2029 0.2011 0.1640 0.1703 0.1657 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16187207
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399953.52651572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32538199
PAW double counting = 62777.81956107 -61157.50708873
entropy T*S EENTRO = 0.00196183
eigenvalues EBANDS = -2617.22896584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78228272 eV
energy without entropy = -416.78424455 energy(sigma->0) = -416.78293667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.6324263E-01 (-0.4976034E-03)
number of electron 674.0000013 magnetization 0.0009931
augmentation part 200.2079335 magnetization 0.0004120
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.234302 electrons x Angstroem
Tr[quadrupol] -14406.537997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction 8.417500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29794E-01 rms(broyden)= 0.29793E-01
rms(prec ) = 0.36373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
24.6808 7.5278 2.8811 2.8811 2.2817 1.8954 1.8954 1.1777 1.1777 1.0597
0.8314 0.8314 0.7218 0.7218 0.6763 0.6763 0.5581 0.5581 0.5395 0.5364
0.3737 0.2836 0.2836 0.1288 0.3271 0.3105 0.2949 0.2714 0.2488 0.2456
0.2363 0.2029 0.2011 0.1703 0.1640 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.06808130
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399948.30617482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26545097
PAW double counting = 62775.33331403 -61155.00255818
entropy T*S EENTRO = 0.00188746
eigenvalues EBANDS = -2621.37703671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84552535 eV
energy without entropy = -416.84741281 energy(sigma->0) = -416.84615450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.6157122E-01 (-0.4187757E-03)
number of electron 674.0000013 magnetization -0.1421157
augmentation part 200.2080545 magnetization -0.1100300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.218802 electrons x Angstroem
Tr[quadrupol] -14406.493588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction 7.860625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24541E-01 rms(broyden)= 0.24540E-01
rms(prec ) = 0.29807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5947
24.8517 8.6267 2.9875 2.9875 2.3327 1.9396 1.9396 1.3082 1.3082 1.0528
0.8530 0.8530 0.7218 0.7218 0.7231 0.7231 0.5580 0.5580 0.5572 0.5572
0.4050 0.3751 0.2836 0.2836 0.1288 0.3186 0.3074 0.2763 0.2590 0.2463
0.2463 0.2363 0.2029 0.2011 0.1703 0.1640 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51141227
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399946.61913515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19537275
PAW double counting = 62770.12755632 -61149.79946835
entropy T*S EENTRO = 0.00188650
eigenvalues EBANDS = -2622.49623152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90709657 eV
energy without entropy = -416.90898307 energy(sigma->0) = -416.90772540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12118
total energy-change (2. order) :-0.7772591E-01 (-0.5061223E-03)
number of electron 674.0000013 magnetization -0.0455951
augmentation part 200.2066267 magnetization 0.0076653
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.198775 electrons x Angstroem
Tr[quadrupol] -14406.493233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction 7.141158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17766E-01 rms(broyden)= 0.17765E-01
rms(prec ) = 0.20177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6040
24.7666 9.4660 2.9784 2.9784 2.6373 1.9643 1.9643 1.4689 1.4689 0.9347
0.9347 0.7218 0.7218 0.8172 0.8172 0.7719 0.5564 0.5564 0.5899 0.5899
0.4855 0.2836 0.2836 0.1288 0.3685 0.3574 0.3105 0.3105 0.2744 0.2029
0.2011 0.2363 0.2504 0.2458 0.2432 0.1703 0.1640 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79219017
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399946.21090863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11124017
PAW double counting = 62767.00204313 -61146.69158115
entropy T*S EENTRO = 0.00198772
eigenvalues EBANDS = -2622.16130450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98482248 eV
energy without entropy = -416.98681020 energy(sigma->0) = -416.98548505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.6706172E-01 (-0.2093208E-03)
number of electron 674.0000013 magnetization 0.0021610
augmentation part 200.2038908 magnetization 0.0290273
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.183060 electrons x Angstroem
Tr[quadrupol] -14406.547476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000980 eV
added-field ion interaction 6.576586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14305E-01 rms(broyden)= 0.14305E-01
rms(prec ) = 0.16628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
24.7218 10.0661 3.0237 3.0237 2.8040 1.9524 1.9524 1.7606 1.4107 1.0199
1.0199 0.7218 0.7218 0.8109 0.8109 0.6628 0.6628 0.6552 0.5569 0.5569
0.5023 0.5023 0.3780 0.2836 0.2836 0.1288 0.3398 0.3164 0.3038 0.2748
0.2029 0.2011 0.2495 0.2465 0.2362 0.2412 0.1703 0.1640 0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22779352
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399948.04984507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05551224
PAW double counting = 62767.31136846 -61147.01194035
entropy T*S EENTRO = 0.00191149
eigenvalues EBANDS = -2619.75819510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05188420 eV
energy without entropy = -417.05379569 energy(sigma->0) = -417.05252136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.4413300E-01 (-0.7374073E-04)
number of electron 674.0000013 magnetization -0.0497750
augmentation part 200.2023303 magnetization -0.0375104
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.172412 electrons x Angstroem
Tr[quadrupol] -14406.581110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction 6.194042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12721E-01 rms(broyden)= 0.12721E-01
rms(prec ) = 0.16184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
24.7784 10.7009 3.2029 2.8160 2.8160 2.2927 1.9396 1.9396 1.3591 1.0586
1.0586 0.7218 0.7218 0.8353 0.8353 0.8181 0.8181 0.5557 0.5557 0.5632
0.5632 0.5613 0.2836 0.2836 0.3879 0.3709 0.1288 0.3249 0.3103 0.3017
0.2744 0.2029 0.2011 0.2495 0.2464 0.2362 0.2408 0.1703 0.1640 0.1680
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84536038
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399949.27558535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02201283
PAW double counting = 62766.03235887 -61145.71404005
entropy T*S EENTRO = 0.00200399
eigenvalues EBANDS = -2618.17963847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09601720 eV
energy without entropy = -417.09802119 energy(sigma->0) = -417.09668519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.4498739E-01 (-0.7015430E-04)
number of electron 674.0000013 magnetization -0.0491443
augmentation part 200.2028988 magnetization -0.0310986
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.162420 electrons x Angstroem
Tr[quadrupol] -14406.616091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 5.835078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78449E-02 rms(broyden)= 0.78446E-02
rms(prec ) = 0.94527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
24.7537 11.0872 3.6793 2.7655 2.7655 2.5640 1.8984 1.8984 1.1822 1.1822
0.9944 0.9944 0.9943 0.7218 0.7218 0.8240 0.8240 0.5567 0.5567 0.5955
0.5955 0.5390 0.4491 0.3780 0.2836 0.2836 0.1288 0.3492 0.3168 0.3062
0.2879 0.2743 0.2029 0.2011 0.2494 0.2462 0.2362 0.2404 0.1703 0.1640
0.1680 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.48649402
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399950.22648853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98341260
PAW double counting = 62762.75084398 -61142.39449720
entropy T*S EENTRO = 0.00212352
eigenvalues EBANDS = -2616.91440357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14100459 eV
energy without entropy = -417.14312811 energy(sigma->0) = -417.14171243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.1848809E-01 (-0.2255578E-04)
number of electron 674.0000013 magnetization -0.0003070
augmentation part 200.2024413 magnetization 0.0151379
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.160392 electrons x Angstroem
Tr[quadrupol] -14406.816697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000753 eV
added-field ion interaction 9.590631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48607E-02 rms(broyden)= 0.48603E-02
rms(prec ) = 0.50231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
24.6787 11.3122 4.0447 2.8904 2.8904 2.6809 1.9065 1.9065 1.3675 1.3675
1.0203 1.0203 0.7218 0.7218 0.8216 0.8216 0.8636 0.6405 0.6405 0.5568
0.5568 0.5387 0.4873 0.2836 0.2836 0.3909 0.3701 0.1288 0.3292 0.3062
0.3062 0.2754 0.2029 0.2011 0.2563 0.2503 0.2459 0.2362 0.2401 0.1640
0.1703 0.1657 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24206555
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399950.72927509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96984042
PAW double counting = 62761.82181530 -61141.44300728
entropy T*S EENTRO = 0.00220160
eigenvalues EBANDS = -2620.19464378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15949268 eV
energy without entropy = -417.16169428 energy(sigma->0) = -417.16022655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9169
total energy-change (2. order) :-0.6878144E-02 (-0.1073256E-04)
number of electron 674.0000013 magnetization 0.0106183
augmentation part 200.2012549 magnetization 0.0145664
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.157899 electrons x Angstroem
Tr[quadrupol] -14406.916188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000729 eV
added-field ion interaction 11.325978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32954E-02 rms(broyden)= 0.32952E-02
rms(prec ) = 0.36154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
24.6762 11.4530 4.3046 2.9144 2.9144 2.8390 1.9378 1.9378 1.4283 1.4283
1.0530 1.0530 0.8954 0.7218 0.7218 0.8273 0.8273 0.6822 0.6822 0.5565
0.5565 0.5564 0.5203 0.5203 0.2836 0.2836 0.3822 0.3657 0.1288 0.3250
0.3141 0.3031 0.2745 0.2029 0.2011 0.2362 0.2506 0.2483 0.2459 0.2405
0.1640 0.1703 0.1657 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.97743653
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.23306238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96909033
PAW double counting = 62762.04450637 -61141.64997937
entropy T*S EENTRO = 0.00222900
eigenvalues EBANDS = -2621.44810191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16637083 eV
energy without entropy = -417.16859982 energy(sigma->0) = -417.16711382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8366
total energy-change (2. order) :-0.3053355E-02 (-0.5763504E-05)
number of electron 674.0000013 magnetization -0.0090591
augmentation part 200.2011015 magnetization -0.0078507
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.155921 electrons x Angstroem
Tr[quadrupol] -14406.944084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000711 eV
added-field ion interaction 11.649318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28912E-02 rms(broyden)= 0.28910E-02
rms(prec ) = 0.33088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6294
24.7544 11.5345 4.1187 2.4295 2.0306 2.0306 1.9699 1.6028 1.6028 1.3339
0.9505 0.8120 0.8120 0.7406 0.6234 0.6234 0.5914 0.5914 0.5266 0.4457
0.4109 0.3724 0.3494 0.2023 0.2023 0.1641 0.1657 0.1705 0.1682 0.3214
0.3045 0.3045 0.2013 0.2206 0.2752 0.2397 0.2397 0.2446 0.2446 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.30079480
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.51977549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96720674
PAW double counting = 62762.41780870 -61142.02247982
entropy T*S EENTRO = 0.00222862
eigenvalues EBANDS = -2621.48671834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16942418 eV
energy without entropy = -417.17165280 energy(sigma->0) = -417.17016705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7701
total energy-change (2. order) :-0.1302745E-02 (-0.3310161E-05)
number of electron 674.0000013 magnetization -0.0174342
augmentation part 200.2019870 magnetization -0.0122430
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.154884 electrons x Angstroem
Tr[quadrupol] -14406.941731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 11.571854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16544E-02 rms(broyden)= 0.16542E-02
rms(prec ) = 0.18326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
24.7705 11.7020 4.2853 2.5203 1.9965 1.9965 1.9578 1.9578 1.3892 1.3892
1.2642 0.8113 0.8113 0.7217 0.7217 0.6272 0.6272 0.5714 0.5109 0.5109
0.4579 0.4113 0.3676 0.2018 0.2018 0.1641 0.1657 0.1705 0.1682 0.3341
0.3122 0.3122 0.2962 0.2014 0.2198 0.2752 0.2406 0.2406 0.2494 0.2430
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22334002
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.43685598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96200880
PAW double counting = 62762.80783082 -61142.42416255
entropy T*S EENTRO = 0.00219543
eigenvalues EBANDS = -2621.47659407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17072693 eV
energy without entropy = -417.17292235 energy(sigma->0) = -417.17145873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7385
total energy-change (2. order) :-0.9253258E-03 (-0.2237601E-05)
number of electron 674.0000013 magnetization -0.0113929
augmentation part 200.2022441 magnetization -0.0047854
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.154461 electrons x Angstroem
Tr[quadrupol] -14406.866395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 10.157682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14094E-02 rms(broyden)= 0.14093E-02
rms(prec ) = 0.14727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
24.7570 11.8022 4.4531 2.6095 1.9738 1.9738 2.0869 2.0869 1.3881 1.3881
1.3763 0.8309 0.8309 0.7667 0.7667 0.6315 0.6315 0.5860 0.5108 0.5108
0.4801 0.4343 0.3804 0.3731 0.1992 0.1992 0.1641 0.1657 0.1705 0.1682
0.3288 0.3127 0.3078 0.2013 0.2848 0.2201 0.2751 0.2406 0.2406 0.2494
0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.80917199
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.36692396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96051782
PAW double counting = 62762.99015361 -61142.60733597
entropy T*S EENTRO = 0.00220709
eigenvalues EBANDS = -2620.13095343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17165225 eV
energy without entropy = -417.17385934 energy(sigma->0) = -417.17238795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6355
total energy-change (2. order) :-0.2254782E-03 (-0.9152178E-06)
number of electron 674.0000013 magnetization -0.0044601
augmentation part 200.2021531 magnetization 0.0005962
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.154276 electrons x Angstroem
Tr[quadrupol] -14406.745252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000696 eV
added-field ion interaction 7.844013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92451E-03 rms(broyden)= 0.92430E-03
rms(prec ) = 0.98354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
24.7428 11.8607 4.6086 2.7961 1.9668 1.9668 2.1161 2.1161 1.5485 1.3567
1.3567 0.8204 0.8204 0.8593 0.8593 0.6312 0.6312 0.5405 0.5405 0.5918
0.5585 0.4568 0.4164 0.3723 0.3466 0.1992 0.1992 0.1641 0.1657 0.1705
0.1682 0.3231 0.3086 0.3067 0.2013 0.2205 0.2777 0.2753 0.2412 0.2412
0.2493 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49550454
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.40324979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96101527
PAW double counting = 62763.20623490 -61142.82351471
entropy T*S EENTRO = 0.00220621
eigenvalues EBANDS = -2617.78158476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17187773 eV
energy without entropy = -417.17408394 energy(sigma->0) = -417.17261313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5029
total energy-change (2. order) :-0.1981683E-04 (-0.3545367E-06)
number of electron 674.0000013 magnetization -0.0034372
augmentation part 200.2019813 magnetization -0.0001631
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.154327 electrons x Angstroem
Tr[quadrupol] -14406.694363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction 6.925680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60515E-03 rms(broyden)= 0.60483E-03
rms(prec ) = 0.63372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
24.7461 11.8856 4.6646 2.9505 1.9717 1.9717 2.1150 2.1150 1.6228 1.3640
1.3213 1.0833 0.8392 0.8392 0.8459 0.6265 0.6265 0.6270 0.6270 0.5435
0.5435 0.4944 0.4546 0.3898 0.3673 0.1936 0.1936 0.1641 0.1657 0.1705
0.1682 0.3402 0.3188 0.3076 0.3076 0.2012 0.2217 0.2757 0.2757 0.2411
0.2411 0.2427 0.2427 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57717093
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.44799313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96171412
PAW double counting = 62763.39152608 -61143.00928425
entropy T*S EENTRO = 0.00220352
eigenvalues EBANDS = -2616.81874542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17189755 eV
energy without entropy = -417.17410106 energy(sigma->0) = -417.17263205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) :-0.1176850E-03 (-0.1815711E-06)
number of electron 674.0000013 magnetization -0.0036789
augmentation part 200.2019340 magnetization -0.0008970
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.154449 electrons x Angstroem
Tr[quadrupol] -14406.666008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 6.470342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54807E-03 rms(broyden)= 0.54773E-03
rms(prec ) = 0.59001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
21.0788 11.7265 4.3519 2.4511 2.0384 2.0384 1.7211 1.5741 1.5741 0.9018
0.9018 0.7641 0.7641 0.7778 0.6716 0.6716 0.6412 0.4929 0.4929 0.1034
0.3966 0.3966 0.3682 0.3682 0.1641 0.1658 0.1678 0.1704 0.2011 0.3347
0.3255 0.3036 0.3065 0.2751 0.2751 0.2539 0.2491 0.2427 0.2357 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12183132
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.43369207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96179891
PAW double counting = 62763.48004671 -61143.09829072
entropy T*S EENTRO = 0.00220565
eigenvalues EBANDS = -2616.37742564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17201523 eV
energy without entropy = -417.17422089 energy(sigma->0) = -417.17275045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1096723E-03 (-0.1716388E-06)
number of electron 674.0000013 magnetization -0.0030210
augmentation part 200.2018930 magnetization -0.0004658
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.154510 electrons x Angstroem
Tr[quadrupol] -14406.661522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction 6.472910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43738E-03 rms(broyden)= 0.43695E-03
rms(prec ) = 0.46239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
21.0954 11.7275 4.4511 2.5881 2.1384 1.8670 1.8670 1.5791 1.5791 0.9420
0.9420 0.8384 0.7470 0.7470 0.7062 0.6574 0.6574 0.5327 0.4926 0.4926
0.1040 0.4022 0.3884 0.3748 0.3527 0.1641 0.1658 0.1678 0.1703 0.2011
0.3270 0.3208 0.3042 0.2969 0.2754 0.2713 0.2520 0.2493 0.2354 0.2395
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12439906
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.44485981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96167705
PAW double counting = 62763.59926812 -61143.21920040
entropy T*S EENTRO = 0.00220348
eigenvalues EBANDS = -2616.36712301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17212490 eV
energy without entropy = -417.17432839 energy(sigma->0) = -417.17285940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3619
total energy-change (2. order) :-0.1028819E-03 (-0.9657370E-07)
number of electron 674.0000013 magnetization -0.0010817
augmentation part 200.2019005 magnetization 0.0011287
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.154668 electrons x Angstroem
Tr[quadrupol] -14406.657154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000700 eV
added-field ion interaction 6.479532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35092E-03 rms(broyden)= 0.35039E-03
rms(prec ) = 0.36524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
21.0761 11.7294 4.4953 2.9734 2.2641 1.8517 1.8517 1.5971 1.5971 1.1656
0.9219 0.9219 0.6968 0.6968 0.7280 0.6583 0.6583 0.5419 0.5419 0.5754
0.1016 0.4232 0.3839 0.3839 0.3726 0.1641 0.1658 0.1678 0.1704 0.2010
0.3377 0.3271 0.3038 0.3081 0.2819 0.2753 0.2670 0.2535 0.2491 0.2355
0.2427 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13102007
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.41544595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96165847
PAW double counting = 62763.63001067 -61143.25012740
entropy T*S EENTRO = 0.00220297
eigenvalues EBANDS = -2616.40305722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17222779 eV
energy without entropy = -417.17443075 energy(sigma->0) = -417.17296211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1440757E-03 (-0.8255045E-07)
number of electron 674.0000013 magnetization -0.0006718
augmentation part 200.2018865 magnetization 0.0008228
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.154846 electrons x Angstroem
Tr[quadrupol] -14406.674309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000701 eV
added-field ion interaction 6.948993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25551E-03 rms(broyden)= 0.25479E-03
rms(prec ) = 0.26722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
21.0808 11.7270 4.5732 3.4819 2.2089 1.9282 1.9282 1.5889 1.5889 1.2910
0.9688 0.9688 0.7830 0.7830 0.5877 0.5877 0.7137 0.6391 0.6391 0.5179
0.5179 0.0984 0.3905 0.3905 0.3754 0.1641 0.1658 0.1678 0.1704 0.3572
0.2011 0.3334 0.3163 0.3038 0.3108 0.2755 0.2779 0.2577 0.2534 0.2355
0.2491 0.2427 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60047903
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.36804056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96163292
PAW double counting = 62763.64168498 -61143.26181730
entropy T*S EENTRO = 0.00220293
eigenvalues EBANDS = -2616.92002447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17237186 eV
energy without entropy = -417.17457479 energy(sigma->0) = -417.17310617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.1619079E-03 (-0.5960398E-07)
number of electron 674.0000013 magnetization -0.0014526
augmentation part 200.2018951 magnetization -0.0003463
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.154969 electrons x Angstroem
Tr[quadrupol] -14406.691269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 7.416843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20084E-03 rms(broyden)= 0.19993E-03
rms(prec ) = 0.21083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
21.0684 11.7240 4.8985 3.9304 2.1951 2.1951 1.8472 1.5810 1.5810 1.4629
1.3065 0.9070 0.9070 0.6332 0.6332 0.7538 0.6821 0.6309 0.6309 0.5484
0.4679 0.4679 0.1010 0.3982 0.3835 0.3795 0.3607 0.1640 0.1658 0.1678
0.1704 0.2011 0.3318 0.3206 0.3036 0.3084 0.2753 0.2768 0.2552 0.2532
0.2491 0.2356 0.2426 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06832773
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.31624393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96145283
PAW double counting = 62763.60884473 -61143.22890414
entropy T*S EENTRO = 0.00220322
eigenvalues EBANDS = -2617.43972482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17253377 eV
energy without entropy = -417.17473699 energy(sigma->0) = -417.17326818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3620
total energy-change (2. order) :-0.1663157E-03 (-0.8919745E-07)
number of electron 674.0000013 magnetization -0.0012095
augmentation part 200.2019164 magnetization -0.0002169
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.155082 electrons x Angstroem
Tr[quadrupol] -14406.684985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000704 eV
added-field ion interaction 7.422281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20782E-03 rms(broyden)= 0.20693E-03
rms(prec ) = 0.22164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
16.9150 11.5812 5.1489 3.7573 2.4207 2.1603 1.5780 1.5780 1.2994 1.1377
1.1377 0.7298 0.7298 0.7106 0.7106 0.5855 0.5855 0.5895 0.5895 0.5415
0.0914 0.3979 0.3979 0.3560 0.3560 0.1640 0.1704 0.1682 0.1658 0.3276
0.3127 0.3050 0.2833 0.2773 0.2667 0.2326 0.2372 0.2431 0.2552 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.07376465
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.27114785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96121196
PAW double counting = 62763.54354215 -61143.16340474
entropy T*S EENTRO = 0.00220366
eigenvalues EBANDS = -2617.49038051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17270008 eV
energy without entropy = -417.17490374 energy(sigma->0) = -417.17343464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) :-0.9876437E-04 (-0.5840453E-07)
number of electron 674.0000013 magnetization -0.0013438
augmentation part 200.2019186 magnetization -0.0006369
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.155303 electrons x Angstroem
Tr[quadrupol] -14406.493142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000706 eV
added-field ion interaction 3.725920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30297E-03 rms(broyden)= 0.30236E-03
rms(prec ) = 0.40761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
16.9178 11.5811 6.1052 4.0212 2.3921 2.1744 1.7459 1.5642 1.3361 1.1312
1.1312 0.7486 0.7486 0.7553 0.7553 0.6003 0.6003 0.6057 0.6057 0.5853
0.0709 0.4462 0.4223 0.3828 0.1639 0.1703 0.1681 0.1658 0.3547 0.3323
0.3220 0.3121 0.3040 0.2834 0.2774 0.2663 0.2326 0.2371 0.2425 0.2493
0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37740237
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.25105115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96116914
PAW double counting = 62763.50999858 -61143.12965014
entropy T*S EENTRO = 0.00220392
eigenvalues EBANDS = -2613.81438218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17279885 eV
energy without entropy = -417.17500277 energy(sigma->0) = -417.17353349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.6054687E-04 (-0.4448734E-07)
number of electron 674.0000013 magnetization -0.0007622
augmentation part 200.2019101 magnetization -0.0001491
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.155235 electrons x Angstroem
Tr[quadrupol] -14406.419997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction 2.334805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13477E-03 rms(broyden)= 0.13338E-03
rms(prec ) = 0.14744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
16.9132 11.5742 7.0688 4.0167 2.5050 2.1588 1.9317 1.4354 1.4354 1.2885
1.0675 1.0675 0.7836 0.7836 0.7112 0.7112 0.6024 0.6024 0.5720 0.5149
0.5149 0.0666 0.4165 0.4165 0.3756 0.1638 0.1681 0.1703 0.1658 0.3567
0.3278 0.3118 0.3118 0.3009 0.2842 0.2773 0.2659 0.2326 0.2364 0.2422
0.2492 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98628797
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.22427215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96110079
PAW double counting = 62763.49808165 -61143.11767630
entropy T*S EENTRO = 0.00220378
eigenvalues EBANDS = -2612.45009573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17285940 eV
energy without entropy = -417.17506318 energy(sigma->0) = -417.17359399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.4484635E-04 (-0.4351401E-07)
number of electron 674.0000013 magnetization -0.0007100
augmentation part 200.2018791 magnetization -0.0003666
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.155024 electrons x Angstroem
Tr[quadrupol] -14406.418228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 2.331632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27028E-03 rms(broyden)= 0.26959E-03
rms(prec ) = 0.37879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
16.9237 11.5769 7.4632 4.0222 2.5452 2.1567 1.9457 1.4833 1.4833 1.4222
1.0773 1.0773 0.7758 0.7758 0.7644 0.7644 0.6201 0.6201 0.6292 0.0493
0.5093 0.5093 0.4561 0.4029 0.4029 0.3626 0.3514 0.1638 0.1658 0.1679
0.1702 0.3264 0.3131 0.3026 0.2905 0.2774 0.2714 0.2292 0.2292 0.2551
0.2493 0.2409 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98311699
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.22562361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96112002
PAW double counting = 62763.52361169 -61143.14328995
entropy T*S EENTRO = 0.00220162
eigenvalues EBANDS = -2612.44555160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17290424 eV
energy without entropy = -417.17510586 energy(sigma->0) = -417.17363812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.1328058E-04 (-0.1014912E-07)
number of electron 674.0000013 magnetization -0.0001076
augmentation part 200.2018726 magnetization 0.0002070
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.154985 electrons x Angstroem
Tr[quadrupol] -14406.441386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 2.793452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18511E-03 rms(broyden)= 0.18412E-03
rms(prec ) = 0.26001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
16.9039 11.5839 7.9226 4.0218 2.7953 2.2045 1.9716 1.6499 1.6499 1.4171
1.1130 1.1130 0.8253 0.8253 0.7586 0.7586 0.6702 0.6083 0.6083 0.0500
0.5851 0.5349 0.5068 0.4377 0.4018 0.4018 0.1638 0.1658 0.1680 0.1702
0.3598 0.3458 0.2063 0.3259 0.3131 0.3026 0.2836 0.2724 0.2774 0.2334
0.2552 0.2493 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44493728
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.22857010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96112868
PAW double counting = 62763.53351243 -61143.15318434
entropy T*S EENTRO = 0.00220207
eigenvalues EBANDS = -2612.90445416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17291752 eV
energy without entropy = -417.17511960 energy(sigma->0) = -417.17365155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1457589E-04 (-0.1330293E-07)
number of electron 674.0000013 magnetization -0.0003193
augmentation part 200.2018508 magnetization -0.0001937
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.154897 electrons x Angstroem
Tr[quadrupol] -14406.464619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 3.254023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11438E-03 rms(broyden)= 0.11277E-03
rms(prec ) = 0.15616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
11.7030 8.2943 4.0871 3.0754 2.4356 2.0868 1.6325 1.6325 1.3549 1.3549
1.0918 0.9151 0.9151 0.7719 0.7719 0.0465 0.7160 0.6643 0.6171 0.5477
0.5477 0.4395 0.3960 0.1654 0.1683 0.1702 0.3792 0.3669 0.1973 0.3389
0.3256 0.3116 0.3052 0.2804 0.2752 0.2332 0.2540 0.2508 0.2375 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90550850
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.24058326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96118731
PAW double counting = 62763.55424185 -61143.17394989
entropy T*S EENTRO = 0.00220230
eigenvalues EBANDS = -2613.35304952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17293210 eV
energy without entropy = -417.17513440 energy(sigma->0) = -417.17366620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2507
total energy-change (2. order) :-0.9605967E-05 (-0.1796477E-07)
number of electron 674.0000013 magnetization -0.0003193
augmentation part 200.2018508 magnetization -0.0001937
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.154831 electrons x Angstroem
Tr[quadrupol] -14406.464352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000701 eV
added-field ion interaction 3.252629 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90411547
Ewald energy TEWEN = 350112.22087729
-Hartree energ DENC = -399951.24190884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96118545
PAW double counting = 62763.55145083 -61143.17115981
entropy T*S EENTRO = 0.00220229
eigenvalues EBANDS = -2613.35033769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17294170 eV
energy without entropy = -417.17514399 energy(sigma->0) = -417.17367580
--------------------------------------------------------------------------------------------------------
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 -73.9818 2 -73.9796 3 -73.9831 4 -73.9773 5 -73.9799
6 -73.9610 7 -73.9792 8 -73.9796 9 -73.9612 10 -73.9774
11 -73.9781 12 -73.9777 13 -73.9618 14 -73.9750 15 -73.9774
16 -73.9640 17 -74.4834 18 -74.4771 19 -74.4844 20 -74.4680
21 -74.4810 22 -74.4696 23 -74.4780 24 -74.4497 25 -74.4841
26 -74.4873 27 -74.4698 28 -74.4558 29 -74.4985 30 -74.4909
31 -74.4513 32 -74.4934 33 -74.4517 34 -74.4395 35 -74.4672
36 -74.4539 37 -74.4499 38 -74.4561 39 -74.4568 40 -74.4505
41 -74.4542 42 -74.4638 43 -74.4615 44 -74.4573 45 -74.4562
46 -74.4610 47 -74.4582 48 -74.4487 49 -74.0030 50 -73.9258
51 -74.2449 52 -73.9341 53 -73.9352 54 -73.9526 55 -73.9292
56 -73.9664 57 -73.9278 58 -73.9319 59 -73.9477 60 -73.9605
61 -73.9622 62 -73.9461 63 -73.9694 64 -73.9607 65 -41.3891
66 -41.2645 67 -40.0241 68 -40.8601 69 -77.9612 70 -77.2657
71 -75.8131 72 -76.3780 73 -94.1833
E-fermi : -0.2918 XC(G=0): -5.1526 alpha+bet : -5.3790
Fermi energy: -0.2918199759
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6843 1.00000
2 -22.6161 1.00000
3 -21.6622 1.00000
4 -20.9119 1.00000
5 -10.1981 1.00000
6 -9.9443 1.00000
7 -9.9088 1.00000
8 -9.6400 1.00000
9 -8.5639 1.00000
10 -8.0822 1.00000
11 -8.0771 1.00000
12 -8.0743 1.00000
13 -8.0702 1.00000
14 -8.0653 1.00000
15 -8.0633 1.00000
16 -7.7730 1.00000
17 -7.4348 1.00000
18 -7.3831 1.00000
19 -7.1577 1.00000
20 -7.1411 1.00000
21 -7.1375 1.00000
22 -7.0663 1.00000
23 -6.9990 1.00000
24 -6.9977 1.00000
25 -6.9965 1.00000
26 -6.9926 1.00000
27 -6.9912 1.00000
28 -6.9886 1.00000
29 -6.9874 1.00000
30 -6.9852 1.00000
31 -6.7986 1.00000
32 -6.5393 1.00000
33 -6.5328 1.00000
34 -6.5322 1.00000
35 -6.4566 1.00000
36 -6.2506 1.00000
37 -6.2456 1.00000
38 -6.2447 1.00000
39 -6.2339 1.00000
40 -6.2309 1.00000
41 -6.2297 1.00000
42 -6.2267 1.00000
43 -6.2232 1.00000
44 -6.2231 1.00000
45 -6.2216 1.00000
46 -6.2203 1.00000
47 -6.2201 1.00000
48 -6.2180 1.00000
49 -6.2156 1.00000
50 -6.2125 1.00000
51 -6.1923 1.00000
52 -6.1424 1.00000
53 -6.1386 1.00000
54 -6.1368 1.00000
55 -6.0884 1.00000
56 -6.0857 1.00000
57 -6.0741 1.00000
58 -6.0710 1.00000
59 -6.0668 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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337 -0.4531 1.00002
338 -0.4502 1.00004
339 -0.4472 1.00005
340 -0.4244 1.00057
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380 2.5612 0.00000
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384 2.9975 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.732 0.000 -0.001 -0.012 0.000 -6.827 0.000 -0.001
0.000 -6.618 -0.000 0.001 -0.012 0.000 -6.717 -0.000
-0.001 -0.000 -6.609 0.000 0.001 -0.001 -0.000 -6.708
-0.012 0.001 0.000 -6.619 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.732 0.000 -0.012 0.001
-6.827 0.000 -0.001 -0.012 0.000 -6.907 0.000 -0.001
0.000 -6.717 -0.000 0.001 -0.012 0.000 -6.800 -0.000
-0.001 -0.000 -6.708 0.000 0.001 -0.001 -0.000 -6.791
-0.012 0.001 0.000 -6.718 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.827 0.000 -0.012 0.001
-0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051
-0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 0.000 -0.005 -0.000 0.000 -0.000 0.000 -0.005
0.001 0.000 0.000 -0.001 -0.000 0.001 -0.000 0.000
-0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000
-0.000 0.000 -0.004 -0.000 0.000 -0.000 0.000 -0.004
0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.732 0.000 -0.001 -0.012 0.000 -6.827 0.000 -0.001
0.000 -6.618 -0.000 0.001 -0.012 0.000 -6.717 -0.000
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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) -37.66903
E6 (eV) : -19.9042
E8 (eV) : -17.7649
% 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 385708.65243384924.59312************ -248.49180 327.89997 153.14091
Hartree395852.68697395237.39834************ -97.76922 212.32283 186.58368
E(xc) -2992.11462 -2992.85144 -3011.58198 -0.54883 0.39192 -0.18073
Local ************************799479.31716 315.40929 -532.08818 -351.15201
n-local 310.61993 310.72508 247.38605 -1.35910 1.22676 -1.14059
augment 3336.44128 3337.35593 3449.78179 1.30820 -0.81067 0.56258
Kinetic 9860.03343 9866.47552 10176.51520 29.08582 -7.05927 11.59941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64040 -39.57491 -26.57034 0.00079 -0.01869 -0.03496
-------------------------------------------------------------------------------------
Total -61.01702 -58.20428 8.42633 -2.36486 1.86467 -0.62172
in kB -31.61029 -30.15313 4.36532 -1.22513 0.96601 -0.32208
external pressure = -19.13 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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.474E+02 0.898E+02 -.269E+03 0.516E+02 -.973E+02 0.267E+03 -.398E+01 0.715E+01 0.188E+01 0.134E-04 0.342E-04 0.218E-03
-.460E+02 -.682E+02 -.248E+03 0.501E+02 0.748E+02 0.243E+03 -.372E+01 -.601E+01 0.450E+01 0.160E-04 -.686E-05 0.232E-03
-.378E+02 0.227E+01 -.314E+03 0.446E+02 -.210E+01 0.315E+03 -.707E+01 -.171E+00 -.173E+01 0.613E-04 0.564E-05 0.213E-03
0.525E+02 -.809E+02 -.324E+03 -.563E+02 0.889E+02 0.325E+03 0.359E+01 -.763E+01 -.145E+01 0.219E-04 0.120E-04 0.199E-03
0.712E+01 0.335E+02 -.168E+04 -.379E+02 -.289E+02 0.170E+04 0.299E+02 -.476E+01 -.261E+02 0.184E-03 0.974E-04 0.149E-02
0.140E+03 0.605E+02 -.186E+04 -.159E+03 -.981E+02 0.186E+04 0.186E+02 0.372E+02 0.380E+01 0.235E-03 -.227E-04 0.123E-02
-.331E+03 0.440E+02 -.145E+04 0.382E+03 -.497E+02 0.144E+04 -.494E+02 0.644E+01 0.620E+01 -.107E-03 0.150E-03 0.120E-02
0.154E+03 -.252E+03 -.145E+04 -.183E+03 0.299E+03 0.148E+04 0.272E+02 -.419E+02 -.210E+02 0.192E-03 -.566E-04 0.122E-02
0.830E+02 0.171E+03 -.145E+04 -.892E+02 -.181E+03 0.146E+04 0.691E+01 0.434E+01 -.331E+01 0.105E-03 0.199E-03 0.123E-02
-----------------------------------------------------------------------------------------------
-.220E+02 0.522E+01 0.378E+02 0.298E-12 0.000E+00 -.205E-10 0.220E+02 -.522E+01 -.375E+02 0.716E-03 0.419E-03 -.292E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07925 6.39806 29.05205 -0.005881 0.005531 -0.197255
9.69364 8.79804 29.05139 -0.000720 -0.003587 -0.196653
8.30805 6.39818 29.05178 0.003803 0.004972 -0.197157
6.92187 8.79861 29.05056 -0.001122 0.002839 -0.224870
12.46543 3.99741 0.00150 -0.011560 -0.003745 -0.193931
11.07957 1.59742 29.05195 -0.023701 -0.008037 -0.227326
9.69384 3.99731 29.05130 -0.002394 -0.001640 -0.224291
2.76454 1.59749 0.00197 -0.009628 -0.002786 -0.195116
15.23670 8.79863 29.05053 -0.002211 0.023875 -0.219338
13.85080 6.39786 0.00003 -0.004595 0.016716 -0.195842
12.46523 8.79817 29.05119 -0.000261 0.003797 -0.221737
5.53579 6.39810 29.05148 0.002337 0.013176 -0.195108
8.30793 1.59675 29.05167 0.018670 -0.007826 -0.225626
6.92181 3.99716 29.05138 0.011617 -0.001439 -0.193240
5.53578 1.59683 0.00110 0.009874 -0.007285 -0.195231
4.14976 3.99720 0.00153 -0.001324 0.001390 -0.214879
12.46538 7.19735 2.26826 -0.008226 -0.024494 0.192069
11.08008 4.79732 2.26857 0.012692 0.011719 0.184005
9.69401 7.19755 2.26886 0.001717 -0.008551 0.232520
13.85207 4.79693 2.27152 0.050546 -0.044563 0.309179
11.07946 9.59784 2.26854 -0.019165 -0.006924 0.187565
4.15085 2.39780 2.27301 -0.022452 0.051702 0.287019
8.30859 9.59849 2.26795 0.020213 -0.001003 0.176671
12.46798 2.39811 2.27157 0.082682 0.040732 0.247540
8.30810 4.79697 2.26657 0.009717 0.019359 0.172746
6.92221 7.19811 2.26644 0.017493 -0.001784 0.178535
5.53610 4.79714 2.26825 -0.058251 -0.032770 0.267784
15.23698 7.19732 2.26682 -0.001135 -0.073125 0.213368
9.69447 2.39709 2.26822 0.020420 -0.031589 0.180646
13.85121 9.59849 2.26797 0.019524 0.014693 0.180662
6.92108 2.39722 2.26834 -0.060989 0.020397 0.206781
16.62361 9.59936 2.26676 -0.004893 0.016349 0.170281
5.52668 3.19568 4.54176 -0.013664 0.001780 -0.018335
4.15241 5.58734 4.54507 0.000496 -0.003026 -0.011904
2.77830 3.19953 4.56030 0.010294 0.008308 -0.001746
12.46558 5.59350 4.52973 0.004797 -0.003462 0.008905
6.92714 0.79371 4.52328 0.000247 0.007334 0.011374
11.08374 7.99308 4.52678 0.005949 0.007145 0.003391
4.15118 0.78815 4.52840 0.001531 0.011600 0.011016
13.85633 7.99525 4.52038 0.002179 0.000679 0.013679
9.69563 5.58980 4.52920 0.003005 -0.005614 -0.001555
8.31426 3.18614 4.51481 -0.002816 0.000723 0.016156
6.92725 5.59827 4.51919 -0.007524 -0.007136 0.011883
11.08562 3.18980 4.52296 -0.002123 0.000100 0.015358
8.30837 7.99415 4.52633 -0.004688 0.006090 0.004713
1.37959 0.79543 4.52304 -0.002739 0.005230 0.008554
5.53493 7.99923 4.51599 -0.004895 -0.000765 0.016382
9.69677 0.79246 4.53185 0.001066 0.005340 0.006143
6.94488 3.98461 6.78081 0.010506 0.009656 -0.004838
5.54657 1.56417 6.82109 -0.006095 0.023272 0.001521
4.14626 3.98354 6.89261 0.015217 -0.011950 -0.105337
8.31468 1.58230 6.83845 -0.001347 0.014950 -0.007987
5.55087 6.40978 6.81062 -0.000449 -0.027604 0.013920
15.24056 8.79021 6.83137 0.002629 0.009206 -0.020361
13.84237 6.40471 6.82370 0.004731 -0.008802 -0.006646
12.47030 8.78635 6.82992 -0.002464 0.000343 -0.020362
2.75875 1.56577 6.82687 0.007715 0.015589 -0.000876
12.44655 3.98907 6.82956 0.015047 -0.000984 -0.010105
11.08169 1.58542 6.83298 -0.010061 -0.002477 -0.014871
9.70191 3.98589 6.83202 -0.026385 0.006165 -0.005788
9.69748 8.78130 6.83157 -0.004259 0.002195 -0.019092
8.31736 6.39095 6.83851 -0.019111 -0.021392 0.013094
6.92571 8.78734 6.82805 -0.000354 -0.002005 -0.021022
11.07926 6.38899 6.83387 -0.002207 0.002171 -0.019309
7.32057 3.41347 9.53507 0.228750 -0.396336 -0.078864
7.29071 4.91895 9.23095 0.378965 0.604998 -0.631453
5.20992 4.18434 9.37857 -0.206258 -0.003749 -0.094292
3.85385 5.00188 9.30726 -0.199385 0.425431 0.119624
6.84740 4.23479 9.76132 -0.845735 -0.087688 -1.159224
4.23532 4.12734 9.14025 0.158983 -0.474415 -0.043185
8.51446 4.42658 11.73638 1.593603 0.723574 0.124653
6.47557 5.64897 12.41320 -1.831213 4.958578 1.487840
7.10015 4.53381 11.91114 0.705263 -5.779149 0.339176
-----------------------------------------------------------------------------------
total drift: 0.000903 0.000609 -0.002972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8419759891 eV
energy without entropy= -454.8441782750 energy(sigma->0) = -454.84271008
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.217 7.203 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.203 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.798
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.274 7.198 7.839
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.201 7.843
29 0.367 0.277 7.196 7.841
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.277 7.197 7.841
33 0.366 0.273 7.197 7.835
34 0.365 0.271 7.197 7.833
35 0.365 0.273 7.193 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.272 7.199 7.837
41 0.365 0.271 7.198 7.834
42 0.366 0.273 7.198 7.838
43 0.366 0.273 7.198 7.838
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.353 0.236 7.170 7.759
52 0.376 0.215 7.204 7.795
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.791
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.159 0.628 0.358 2.144
66 1.164 0.651 0.361 2.176
67 1.134 0.698 0.333 2.165
68 1.180 0.639 0.358 2.178
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.154 0.629 0.000 0.783
72 0.154 0.636 0.000 0.790
73 0.520 0.712 0.141 1.373
--------------------------------------------------
tot 29.48 21.59 462.41 513.48
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): 5820.362
User time (sec): 4427.080
System time (sec): 1393.282
Elapsed time (sec): 5831.071
Maximum memory used (kb): 219444.
Average memory used (kb): N/A
Minor page faults: 267983
Major page faults: 9
Voluntary context switches: 3682